Gaussian 09 GINC-KIMIK2065 CBGUSER 000103590 EM64L-G09RevD.01 29-Jul-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 138.124 0 1 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:16SO1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s5;s1s2s5;s3s4;s8;s5;s6;s6;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11943.inp" -scrdir="/scratch/" chk=000103590.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 000103590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 8 9 9 9 6 7 7 8 5 8 13 6 7 10 11 12 9 14 15 16 1.8136 1.7227 1.212 1.2283 1.4701 1.3843 1.0178 1.5389 1.5406 1.0977 1.0947 1.0961 1.5053 1.0935 1.0934 1.0937 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 6 5 5 8 4 4 4 6 6 7 1 1 1 5 5 11 1 1 2 3 3 4 8 8 8 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 8 13 13 6 7 10 7 10 10 5 11 12 11 12 12 2 5 5 4 9 9 14 15 16 15 16 16 77.3445 123.1473 119.2626 117.5873 112.9387 113.4546 111.1808 91.7703 114.4196 111.8367 91.394 114.7028 113.1379 114.0654 115.2387 107.8463 128.1839 94.885 136.9283 125.8985 121.844 112.2489 109.7055 109.5656 110.1814 109.1629 108.6902 109.5143 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 7 7 7 6 6 8 8 8 13 13 13 5 5 13 13 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 3 3 3 4 4 4 1 1 1 1 1 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 8 8 8 8 8 8 6 6 6 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 5 11 12 2 5 6 7 10 6 7 10 3 9 3 9 1 11 12 1 11 12 1 11 12 1 2 1 2 1 2 14 15 16 14 15 16 -15.2234 -132.6222 103.0856 -165.2775 15.2587 69.8362 172.5562 -60.3617 -110.7838 -8.0638 119.0183 -0.0038 178.9407 -179.3936 -0.449 133.1113 -108.9389 16.623 16.6568 134.6066 -99.8315 -98.3505 19.5993 145.1612 -133.6297 46.9875 -17.6239 162.9932 99.6323 -79.7505 -9.6658 110.158 -129.289 171.3407 -68.8355 51.7175 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 90 100 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2481 LenP2D= 8761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.47D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00289 0.00431 0.01108 0.01660 0.01917 0.04032 0.04106 0.04837 0.04992 0.05617 0.06416 0.06791 0.07221 0.09472 0.10215 0.12421 0.15145 0.15874 0.16040 0.16230 0.17198 0.21102 0.21539 0.22676 0.23908 0.25592 0.26748 0.27890 0.30131 0.32879 0.34126 0.34146 0.34265 0.34394 0.34453 0.34567 0.38701 0.44765 0.49448 0.87611 0.98308 RFO step: Lambda=-1.35722132D-08. 1 2 3 0.00208302 0.00000506 0.00000000 0.00000489 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.61638 3.57850 2.32721 2.39039 2.73611 2.64508 1.93058 2.95563 2.92990 2.09573 2.07490 2.07699 2.87568 2.08427 2.08613 2.08505 1.30431 2.11807 2.07862 2.08369 2.06653 2.03393 1.84827 1.67188 1.93191 1.90635 1.62833 1.96293 1.91988 2.00914 1.97736 1.94425 2.30042 1.64972 2.33282 2.11902 2.14703 2.01714 1.90465 1.90108 1.98276 1.87059 1.90381 1.89772 -0.15517 -2.23105 1.87401 -2.96396 0.15677 2.07611 -2.22665 -0.10322 -1.14637 0.83406 2.95749 -0.05210 3.08870 -3.11257 0.02822 2.35572 -1.89016 0.37579 0.18406 2.22137 -1.79586 -1.78965 0.24765 2.51361 -2.38207 0.73803 -0.18631 2.93379 1.80856 -1.35453 -0.93442 1.10241 -3.06281 2.20798 -2.03837 0.07960 -0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -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 0.00000 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 -0.00001 0.00001 -0.00001 0.00000 -0.00008 0.00016 -0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00005 0.00003 -0.00002 -0.00009 0.00012 0.00004 -0.00010 0.00019 -0.00015 -0.00009 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00015 -0.00013 -0.00015 -0.00018 -0.00016 -0.00018 0.00022 0.00035 0.00026 0.00038 0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00005 0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00523 -0.00544 -0.00527 -0.00535 -0.00557 -0.00539 -0.00009 0.00012 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00003 0.00002 -0.00005 -0.00003 -0.00003 0.00001 -0.00003 0.00005 0.00002 -0.00004 -0.00003 -0.00005 0.00012 0.00004 -0.00044 -0.00044 -0.00045 -0.00045 -0.00045 -0.00046 -0.00013 -0.00006 -0.00013 -0.00005 0.00004 0.00007 -0.00001 0.00006 0.00009 0.00000 0.00009 0.00012 0.00003 -0.00006 -0.00014 -0.00005 -0.00012 -0.00009 -0.00016 0.00014 0.00008 0.00009 0.00006 0.00000 0.00002 -0.00017 0.00028 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00002 0.00005 0.00001 -0.00005 -0.00004 0.00008 0.00002 0.00007 -0.00005 -0.00005 -0.00004 0.00003 -0.00009 0.00006 0.00001 -0.00008 0.00007 0.00001 -0.00013 0.00020 -0.00018 -0.00004 0.00012 -0.00004 -0.00003 -0.00004 0.00011 0.00004 -0.00059 -0.00057 -0.00060 -0.00063 -0.00061 -0.00063 0.00009 0.00029 0.00013 0.00033 0.00005 0.00011 -0.00005 0.00006 0.00011 -0.00005 0.00011 0.00017 0.00001 -0.00007 -0.00014 -0.00003 -0.00011 -0.00009 -0.00017 -0.00509 -0.00536 -0.00517 -0.00529 -0.00556 -0.00537 3.61620 3.57878 2.32718 2.39036 2.73610 2.64511 1.93057 2.95564 2.92993 2.09573 2.07491 2.07699 2.87565 2.08432 2.08611 2.08502 1.30430 2.11803 2.07863 2.08371 2.06657 2.03391 1.84832 1.67189 1.93186 1.90631 1.62841 1.96296 1.91995 2.00909 1.97731 1.94421 2.30046 1.64963 2.33287 2.11902 2.14696 2.01721 1.90466 1.90094 1.98296 1.87041 1.90377 1.89784 -0.15520 -2.23108 1.87397 -2.96386 0.15681 2.07552 -2.22722 -0.10382 -1.14700 0.83345 2.95685 -0.05200 3.08899 -3.11244 0.02855 2.35577 -1.89005 0.37574 0.18412 2.22148 -1.79590 -1.78954 0.24782 2.51362 -2.38214 0.73789 -0.18634 2.93368 1.80846 -1.35469 -0.93951 1.09704 -3.06798 2.20270 -2.04394 0.07423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.008478 0.002083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.604458e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 4 4 5 5 5 6 6 8 9 9 9 6 7 7 8 5 8 13 6 7 10 11 12 9 14 15 16 1.9137 1.8937 1.2315 1.2649 1.4479 1.3997 1.0216 1.5641 1.5504 1.109 1.098 1.0991 1.5217 1.1029 1.1039 1.1034 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 8 4 4 4 6 6 7 1 1 1 5 5 11 1 1 2 3 3 4 8 8 8 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 8 13 13 6 7 10 7 10 10 5 11 12 11 12 12 2 5 5 4 9 9 14 15 16 15 16 16 74.7314 121.3566 119.0961 119.3868 118.4037 116.5354 105.8979 95.7918 110.6902 109.2258 93.2966 112.4679 110.001 115.1152 113.2942 111.3974 131.8046 94.522 133.6606 121.4107 123.0158 115.5735 109.1283 108.9236 113.6036 107.1767 109.0803 108.7312 -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 7 7 7 6 6 8 8 8 13 13 13 5 5 13 13 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 3 3 3 4 4 1 1 1 1 1 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 8 8 8 8 8 6 6 6 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 5 11 12 2 5 6 7 10 6 7 10 3 9 3 9 1 11 12 1 11 12 1 11 12 1 2 1 2 1 2 14 15 16 14 15 -8.8904 -127.8298 107.373 -169.8227 8.9823 118.9523 -127.5774 -5.9142 -65.6821 47.7882 169.4514 -2.9849 176.9694 -178.3373 1.617 134.9727 -108.2984 21.5314 10.5461 127.275 -102.8951 -102.5395 14.1893 144.0192 -136.4826 42.2861 -10.6748 168.0938 103.6228 -77.6086 -53.5384 63.1632 -175.4858 126.5081 -116.7903 -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 0 138.124 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:16SO1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s5;s1s2s5;s3s4;s8;s5;s6;s6;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.649201 0.000000 4.977240 5.315194 0.000000 3.622582 3.169736 2.327826 0.000000 2.406889 2.563230 2.917832 1.470058 0.000000 1.813600 3.406446 3.282238 2.508515 1.538887 0.000000 1.722736 1.212003 4.420694 2.517373 1.540550 2.210870 0.000000 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0.52515 0.95616 -0.17154 0.68868 0.03376 0.29323 -0.32281 -0.63389 0.23917 0.39899 -0.45882 0.67287 -0.10559 -0.37946 -0.32386 0.22988 0.11124 -0.38557 0.06016 -0.22871 -0.32777 0.25100 -0.09857 0.34472 -0.72854 0.17232 0.10002 -0.21355 0.15744 0.64952 0.03027 1.21901 -0.41044 0.18293 0.00498 0.06990 0.88095 0.08938 -0.68568 -0.75738 -0.49384 2.02662 0.61529 -0.54841 0.66019 0.12924 -0.08022 -0.16892 0.00455 -0.01389 -0.00311 -0.02008 -0.06844 -0.01033 0.00129 0.02620 -0.12468 -0.00177 -0.00769 -0.02747 -0.00397 -0.00001 0.00001 0.00002 -0.00003 -0.00011 -0.00038 -0.00009 -0.00005 -0.00036 -0.00011 0.00001 -0.00001 -0.00002 0.00041 0.00589 0.00491 -0.00892 0.08466 -0.07879 -0.02320 -0.02907 0.05420 -0.00194 -0.04462 0.01449 -0.12415 0.15718 0.01203 0.01344 -0.08092 0.03968 -0.06642 0.12557 -0.10920 -0.00341 -0.00057 -0.01845 0.03670 0.00495 0.05588 0.08149 -0.01572 -0.00951 -0.01668 -0.02569 -0.04993 0.01723 -0.06749 -0.03481 0.01740 0.09204 -0.03300 -0.05574 -0.02805 0.00184 -0.05693 -0.04763 0.02740 0.01239 0.02907 -0.01939 0.02029 0.01870 -0.00276 0.02670 -0.00137 -0.00160 -0.00365 -0.03159 0.00902 -0.01744 -0.06841 -0.03599 -0.00209 0.09552 -0.21408 -0.05538 0.09680 0.02152 -0.04215 0.02898 -0.06284 -0.06527 0.15327 0.04824 -0.22491 -0.01365 -0.22825 0.37341 -0.35516 0.78081 0.09301 0.70713 0.52563 0.39336 -0.55449 0.04363 -0.00799 -0.01397 0.00142 0.00082 -0.00183 0.00991 0.02446 -0.00242 -0.00073 -0.00165 0.00887 0.00143 -0.00042 -0.00096 0.00181 0.00001 -0.00006 -0.00001 0.00008 0.00045 0.00165 0.00009 0.00004 0.00399 0.00019 -0.00016 0.00006 0.00007 0.00096 -0.01448 -0.00443 0.00141 0.00206 -0.01788 -0.00497 -0.01848 0.03211 0.00388 -0.02305 0.00757 -0.06824 0.09850 0.00341 0.00840 -0.05716 0.01963 -0.03046 0.09580 -0.09630 -0.00518 0.00984 -0.00410 0.04052 -0.00495 0.13879 0.24346 0.14029 0.04014 -0.11062 -0.38319 -1.20280 0.20458 -0.84167 -0.35058 0.39698 1.62396 -0.55988 -0.61838 -0.20635 -0.12402 -0.19403 -0.23137 0.22850 0.07409 0.14331 -0.03346 -0.15382 -0.12365 0.09746 0.40764 -0.17420 -0.23663 0.18572 -0.33954 -0.08644 0.10657 -0.30642 -0.19747 -0.05841 -0.09817 -0.39311 -0.47459 0.03260 -0.04004 -0.04536 -0.12150 0.17503 0.80217 -0.23285 -0.03419 0.17192 -0.03558 1.25394 -0.74288 0.14262 -1.41524 -0.22865 -1.64892 -0.85328 -0.19326 0.15797 -0.09826 0.00922 -0.05131 -0.00555 0.00265 0.01863 -0.01485 -0.12875 0.03196 0.01913 0.03416 -0.12640 -0.00289 0.00118 -0.00625 -0.00283 -0.00001 0.00000 0.00001 -0.00007 -0.00011 -0.00032 -0.00011 -0.00007 -0.00033 -0.00013 -0.00001 -0.00002 -0.00001 0.00056 0.00557 0.00614 -0.01000 0.08608 -0.07765 -0.02154 -0.03098 0.04453 -0.01836 -0.06161 0.10021 -0.06153 -0.14415 -0.05358 -0.06097 0.00602 0.10674 -0.06044 -0.13234 0.07336 0.00264 0.01133 0.00480 0.04830 -0.00112 -0.04949 -0.06721 -0.01337 0.01758 0.00028 -0.02021 -0.04019 0.06947 -0.06165 -0.03959 0.02721 -0.09739 0.02840 0.02026 -0.02824 -0.01527 0.07755 0.00238 0.00247 0.00461 -0.02955 -0.01323 0.02348 0.02794 0.00048 -0.00873 -0.00919 0.00045 0.00794 -0.02347 -0.02770 -0.05465 -0.03689 0.14183 -0.03273 0.02086 -0.23467 -0.03413 0.07377 -0.03711 0.02429 -0.02448 -0.03681 -0.02380 0.18526 0.08623 -0.11733 -0.01050 -0.28430 -0.07729 0.17013 -0.96999 -0.59220 0.05421 0.44410 0.46319 -0.60970 -0.06246 0.00930 0.00748 0.00135 0.00318 0.00017 0.01157 0.02202 -0.00046 0.00096 -0.00140 0.00837 0.00372 0.00043 0.00016 0.00210 0.00005 -0.00003 0.00011 0.00036 0.00028 0.00126 0.00034 0.00024 0.00375 0.00079 0.00015 0.00008 0.00001 -0.00031 -0.01467 -0.00444 -0.00004 0.00453 -0.01698 -0.00191 -0.02329 0.02044 -0.00805 -0.03610 0.06349 -0.02927 -0.09647 -0.04147 -0.04354 -0.00129 0.07245 -0.03604 -0.10238 0.06779 -0.02300 -0.00269 -0.02979 0.07100 -0.00360 -0.14414 -0.18058 0.24298 0.14930 0.14433 -0.40390 -1.00115 0.80269 -0.70550 -0.25851 0.60651 -1.52420 0.52118 0.38411 -0.35800 -0.44070 0.45434 -0.38368 0.17132 -0.02849 -0.52455 0.00988 -0.29043 0.01843 0.11016 0.06582 -0.07622 0.37046 0.13008 -0.09233 -0.09967 0.13569 -0.26315 0.17276 -0.08253 -0.10801 -0.38235 -0.65893 0.08202 -0.21126 -0.09040 -0.05382 -0.10065 0.75135 -0.50581 -0.01014 0.18315 -0.01147 1.26871 -0.01068 -0.71317 1.81703 1.08915 -0.33779 -0.54916 -0.37663 0.39726 0.17639 -0.01215 -0.10924 -0.00028 -0.01068 -0.01050 -0.05774 -0.11284 0.02273 0.00100 0.02831 -0.12355 -0.01914 -0.00066 -0.01226 -0.01163 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74107 1.22731 0.97785 1.00760 1.09000 0.84102 1.79680 1.79415 1.80670 0.21028 0.21084 0.20903 0.68988 0.65114 0.81150 0.44556 0.36067 0.79129 1.13250 0.85917 0.98075 0.83199 1.23309 1.11102 1.04491 0.36442 0.19942 0.34278 1.13246 0.85924 0.97219 0.84044 1.29254 1.06654 1.04507 0.42950 0.24534 0.35360 1.15916 0.83118 0.82441 0.70012 0.95449 1.01965 1.14394 0.09155 0.23871 0.43406 1.17437 0.81406 0.74160 0.54325 0.81266 0.84250 0.94591 0.01177 0.00347 0.15154 1.17424 0.81421 0.72733 0.75021 0.80032 0.94085 0.94737 0.09336 0.17037 0.29257 1.17451 0.81382 0.78731 0.50298 0.89628 0.89163 0.74864 0.15610 0.10252 0.20303 1.17452 0.81423 0.79676 0.19901 0.87141 0.86285 0.76940 0.07353 0.06652 0.13420 1.17414 0.81428 0.72769 0.70788 0.91917 0.92194 0.92197 0.21179 0.21370 0.18604 0.50965 0.17230 0.51110 0.19172 0.50860 0.19330 0.49307 0.17232 0.50768 0.22641 0.50902 0.24534 0.51126 0.26148 1.0768 -0.5981 -1.2521 1.7564 -69.8227 -62.6009 -58.1567 -11.6805 -4.2995 -0.1643 -6.2960 0.9259 5.3700 -11.6805 -4.2995 -0.1643 62.4193 -12.2005 13.5998 20.1606 -16.9206 -2.3919 13.8229 -7.2674 -0.6985 -4.4154 -1643.7121 -420.5426 -124.7198 29.8433 -38.0532 42.6142 4.4734 -15.2818 4.6727 -384.1526 -297.2271 -91.1344 -5.4338 -2.8347 25.0699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:16SO1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s5;s1s2s5;s3s4;s8;s5;s6;s6;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.865595 0.000000 5.298706 4.582770 0.000000 3.780823 3.170394 2.324824 0.000000 2.540230 2.560642 2.817404 1.447885 0.000000 1.913705 3.531854 3.964418 2.587867 1.564053 0.000000 1.893661 1.231509 4.074752 2.550688 1.550438 2.310746 0.000000 5.004132 4.153046 1.264940 1.399718 2.482891 3.666237 3.688576 0.000000 6.253352 5.157445 2.452229 2.472614 3.833901 4.919098 4.880313 1.521742 0.000000 3.139318 3.023208 2.286976 2.050848 1.109015 2.214016 2.183158 2.486099 3.992604 0.000000 2.544383 4.385503 4.079885 3.285947 2.260452 1.097992 3.163277 4.073409 5.400232 2.435258 0.000000 2.511797 4.084227 4.428105 2.733392 2.239170 1.099098 2.956045 3.879168 4.877427 3.083044 1.814984 0.000000 3.992345 3.297957 3.230177 1.021618 2.139780 2.984470 2.830652 2.099119 2.603211 2.976946 3.852793 2.802471 0.000000 6.944437 6.136703 2.741239 3.229943 4.510982 5.409984 5.734085 2.152246 1.102948 4.568467 5.724228 5.309325 3.427926 0.000000 6.863020 5.342276 2.795553 3.169111 4.435622 5.707682 5.292277 2.150341 1.103930 4.467519 6.208545 5.780122 3.320665 1.776037 0.000000 6.218048 5.148245 3.364899 2.581606 4.029396 4.975681 4.912407 2.208549 1.103359 4.463015 5.610513 4.729257 2.264486 1.797086 1.793977 0.000000 2.9323433 0.7148174 0.6493568 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2466 LenP2D= 8670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.47D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -797.131078406403 -796.562167862757 0.568910543646 -797.032427120939 -0.470259258182 -797.364304690575 -0.331877569636 -797.363891638217 0.000413052358 -797.398332876168 -0.034441237950 -797.399522420480 -0.001189544312 -797.399624852946 -0.000102432466 -797.399652564450 -0.000027711504 -797.399654431680 -0.000001867230 -797.399804358669 -0.000149926989 -797.399804443625 -0.000000084956 -797.399804416107 0.000000027518 -797.399804479780 -0.000000063673 -797.399804490165 -0.000000010385 -797.399804490455 -0.000000000291 -797.399804490480 -0.000000000025 -797.399804490482 -0.000000000003 -797.399804490490 -0.000000000007 -797.399804490 19 7.953384483535e+02 -2.911006117040e+03 8.028342334551e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21028985. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23634502e-01 -2.35325488e-01 -4.92600160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.061969998 0.046037271 -0.026442500 -0.005367251 -0.050068335 0.005919363 0.000808149 0.049103552 0.023320419 -0.008234239 0.001611235 0.008604300 0.025933632 -0.020281931 -0.020913658 0.027118370 0.033149771 0.011093368 0.018001192 -0.004784100 0.018713906 -0.002406664 -0.038328384 -0.015117471 0.006249576 -0.002783605 -0.005254303 0.000003148 0.004420338 0.003491425 -0.001730997 0.002910145 0.001650419 0.000199805 -0.006120010 -0.000856241 -0.004362602 -0.003494520 -0.000311956 0.003191310 0.001556211 0.000620320 0.002442530 -0.007475808 0.002191965 0.000124038 -0.005451831 -0.006709355 0.061969998 0.019660236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.425346259324 -797.425388265368 -0.000042006043 -797.425423989930 -0.000035724562 -797.425421198760 0.000002791170 -797.425424328980 -0.000003130220 -797.425424374169 -0.000000045189 -797.425424395632 -0.000000021462 -797.425424396443 -0.000000000812 -797.425424396575 -0.000000000131 -797.425424396593 -0.000000000018 -797.425424396588 0.000000000005 -797.425424397 11 7.945722470612e+02 -2.882125223581e+03 7.889394416692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21027338. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 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 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 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 -88.110037 -18.798171 -18.752970 -14.054710 -10.026516 -10.024281 -9.983687 -9.953940 -9.919163 -7.710675 -5.732604 -5.729158 -5.721597 -0.996920 -0.968321 -0.874825 -0.788786 -0.698941 -0.642438 -0.610866 -0.563370 -0.520775 -0.460601 -0.443477 -0.435930 -0.425892 -0.408873 -0.387527 -0.379273 -0.363881 -0.362102 -0.353259 -0.333422 -0.317825 -0.252267 -0.235769 -0.233112 -0.224413 -0.084035 -0.061968 -0.032867 0.014404 0.040090 0.082502 0.092416 0.094748 0.119387 0.135649 0.139096 0.153393 0.167929 0.175507 0.189276 0.210476 0.233257 0.234761 0.244317 0.256772 0.263947 0.277101 0.300344 0.315118 0.346833 0.359375 0.365725 0.375872 0.395717 0.441139 0.460288 0.480545 0.498993 0.531229 0.554279 0.578251 0.579700 0.600874 0.612329 0.646542 0.700485 0.730670 0.761844 0.789087 0.804504 0.818888 0.830247 0.881448 0.922473 0.943654 0.986322 1.024471 1.044802 1.060699 1.080431 1.112044 1.189173 1.242005 1.434147 1.603947 1.640456 5.100755 5.114660 5.145648 7.323366 22.362513 22.414539 22.502753 22.590036 22.594317 31.447521 41.482585 41.521273 191.558886 121.096145 29.116545 29.117730 22.045629 15.955471 15.959048 15.957497 15.956614 15.955185 18.393107 17.456732 17.459325 17.471567 2.710162 2.455224 2.091634 1.731641 1.575436 1.938100 1.578880 1.559946 1.850290 1.342307 1.839550 1.339595 1.759172 1.212156 1.336350 1.417150 1.706633 1.848051 1.920366 1.640190 1.823541 2.162711 2.002127 2.158408 2.345906 2.165305 2.056776 2.153983 2.364655 1.277284 1.182183 1.381880 1.375949 1.690756 1.104622 1.226859 1.078442 1.476910 1.385960 1.979317 1.559218 1.977538 1.350983 1.398300 1.269024 1.360397 1.374071 1.602403 1.535231 2.637516 2.087402 1.954868 1.695811 2.250815 1.663277 2.769231 3.367539 3.399453 2.303392 2.531596 2.448254 2.455859 2.355825 2.100110 2.243377 2.753812 2.601083 2.686901 2.618866 2.960781 2.773095 2.916993 2.853149 3.084755 3.094530 2.703065 2.898667 2.585212 2.634457 2.707887 2.684094 2.547923 3.150969 3.421046 5.061041 5.078844 13.843737 13.889546 13.865702 29.701840 57.408652 57.410007 57.404476 57.386692 57.378265 80.074345 105.846288 105.847205 495.117971 7.945722470612D+02 PT1065.300S 2017-07-29T15:17:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N C C C C C H H H H H H H 0.337316 -0.100043 -0.236927 -0.397276 -0.041122 -0.710832 -0.276833 0.237556 -0.798595 0.318053 0.297177 0.298101 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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 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 -88.11004 -18.79817 -18.75297 -14.05471 -10.02652 -10.02428 -9.98369 -9.95394 -9.91916 -7.71068 -5.73260 -5.72916 -5.72160 -0.99692 -0.96832 -0.87482 -0.78879 -0.69894 -0.64244 -0.61087 -0.56337 -0.52077 -0.46060 -0.44348 -0.43593 -0.42589 -0.40887 -0.38753 -0.37927 -0.36388 -0.36210 -0.35326 -0.33342 -0.31783 -0.25227 -0.23577 -0.23311 -0.22441 -0.08404 -0.06197 -0.03287 0.01440 0.04009 0.08250 0.09242 0.09475 0.11939 0.13565 0.13910 0.15339 0.16793 0.17551 0.18928 0.21048 0.23326 0.23476 0.24432 0.25677 0.26395 0.27710 0.30034 0.31512 0.34683 0.35937 0.36572 0.37587 0.39572 0.44114 0.46029 0.48055 0.49899 0.53123 0.55428 0.57825 0.57970 0.60087 0.61233 0.64654 0.70049 0.73067 0.76184 0.78909 0.80450 0.81889 0.83025 0.88145 0.92247 0.94365 0.98632 1.02447 1.04480 1.06070 1.08043 1.11204 1.18917 1.24201 1.43415 1.60395 1.64046 5.10076 5.11466 5.14565 7.32337 22.36251 22.41454 22.50275 22.59004 22.59432 31.44752 41.48258 41.52127 191.55889 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 0.00037 0.00154 -0.00001 0.00170 0.00011 0.00269 0.01603 0.01016 0.01980 -0.00683 -0.00075 0.01548 0.00373 0.00451 0.00492 0.00076 0.00323 -0.00463 -0.00188 -0.00279 -0.00253 -0.00157 0.00394 0.00801 -0.00133 -0.00004 0.00013 0.00005 -0.00061 0.00092 0.00259 0.01375 -0.00217 0.00101 -0.00048 0.00252 0.00069 0.00039 0.00160 -0.00002 0.00003 -0.00223 -0.00075 -0.00373 0.00072 0.00171 -0.00183 -0.00139 -0.00120 0.00080 -0.00229 -0.00078 -0.00543 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74112 1.22723 0.97895 1.00773 1.09095 0.86786 1.79492 1.79331 1.80527 0.21151 0.21179 0.21003 0.65257 0.62941 0.78270 0.49628 0.48632 0.80655 1.13258 0.85908 0.98788 0.83843 1.27261 1.07503 1.01458 0.39429 0.19554 0.33442 1.13253 0.85919 0.97461 0.85947 1.28170 1.05918 1.03486 0.45000 0.35183 0.25568 1.15919 0.83115 0.82908 0.69778 0.96392 1.11931 1.02588 0.11560 0.39687 0.24713 1.17436 0.81408 0.73725 0.54322 0.82852 0.83713 0.93685 -0.01119 0.02402 0.13758 1.17437 0.81419 0.72384 0.77063 0.75711 0.92668 0.94243 0.11541 0.19680 0.27784 1.17478 0.81379 0.78870 0.52983 0.86309 0.85391 0.70046 0.12534 0.10537 0.21012 1.17461 0.81420 0.79960 0.22227 0.85835 0.77432 0.82825 0.06714 0.12193 0.06103 1.17418 0.81434 0.72656 0.71551 0.90633 0.92067 0.91462 0.19235 0.21267 0.19413 0.49685 0.19002 0.50999 0.20229 0.50946 0.21630 0.49309 0.19492 0.50314 0.23741 0.50229 0.23480 0.51025 0.27567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N C C C C C H H H H H H H 0.205494 -0.104431 -0.259060 -0.385913 -0.021830 -0.699303 -0.165403 0.278298 -0.771367 0.313138 0.287717 0.274242 0.311981 0.259446 0.262910 0.214081 0.00000 7.69896362e-01 2.69553759e-01 -1.53347387e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9569 0.6851 -3.8977 4.4148 -67.2674 -60.6728 -61.6421 -7.5718 -5.8718 1.6192 -4.0733 2.5213 1.5520 -7.5718 -5.8718 1.6192 80.1313 5.9082 -20.9138 27.8759 -12.9226 -19.8409 9.2806 -4.1734 -9.1589 -4.1742 -1688.6005 -405.0620 -201.3566 132.3843 -59.1101 122.2887 27.2600 -34.3465 23.5049 -360.4794 -345.7233 -100.4658 3.7854 5.0586 43.3918 0 -797.4254244 4.095E-9 1.964E-5 -3.0283959,1.8745276,1.1538683,-5.6294339,-4.3655204,1.2038715 C01 [X(C5H7N1O2S1)] 0.7698964 0.2695538 -1.5334739 @ -0.000000865 0.000048734 -0.000022930 0.000006015 0.000018080 0.000002298 -0.000000692 -0.000009598 -0.000022228 -0.000017442 -0.000000920 -0.000007706 0.000017712 0.000004004 -0.000008016 -0.000046716 -0.000019280 0.000000917 0.000026424 -0.000071047 0.000036131 0.000023716 0.000029605 0.000018414 -0.000026013 0.000016951 -0.000021814 -0.000006774 0.000003869 0.000000585 -0.000000478 -0.000001960 -0.000009867 0.000000310 -0.000007060 -0.000004303 0.000000321 -0.000006137 0.000005836 0.000001155 -0.000001584 0.000005822 0.000014250 0.000003817 0.000016489 0.000009076 -0.000007473 0.000010371 138.124 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:16SO1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s5;s1s2s5;s3s4;s8;s5;s6;s6;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000103590 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H7NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.124 0 1 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:16SO1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s5;s1s2s5;s3s4;s8;s5;s6;s6;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12866.inp" -scrdir="/scratch/" chk=000103590-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 000103590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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| 0.000079 0.000026 0.009753 0.002913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.751723e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.1881381668 112 256 112 38 38 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:16SO1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s5;s1s2s5;s3s4;s8;s5;s6;s6;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.865595 0.000000 5.298705 4.582770 0.000000 3.780823 3.170394 2.324824 0.000000 2.540230 2.560641 2.817404 1.447886 0.000000 1.913704 3.531853 3.964417 2.587867 1.564053 0.000000 1.893661 1.231509 4.074752 2.550689 1.550438 2.310745 0.000000 5.004131 4.153045 1.264940 1.399718 2.482891 3.666237 3.688576 0.000000 6.253352 5.157445 2.452229 2.472615 3.833902 4.919098 4.880314 1.521742 0.000000 3.139318 3.023208 2.286975 2.050848 1.109014 2.214015 2.183158 2.486098 3.992603 0.000000 2.544383 4.385503 4.079885 3.285947 2.260451 1.097991 3.163276 4.073410 5.400232 2.435258 0.000000 2.511797 4.084226 4.428104 2.733392 2.239170 1.099098 2.956044 3.879168 4.877427 3.083043 1.814983 0.000000 3.992345 3.297957 3.230177 1.021618 2.139781 2.984470 2.830652 2.099119 2.603212 2.976946 3.852793 2.802471 0.000000 6.944437 6.136703 2.741239 3.229943 4.510983 5.409984 5.734086 2.152247 1.102948 4.568467 5.724228 5.309325 3.427927 0.000000 6.863020 5.342276 2.795554 3.169112 4.435622 5.707683 5.292278 2.150341 1.103931 4.467519 6.208545 5.780123 3.320666 1.776037 0.000000 6.218048 5.148246 3.364899 2.581606 4.029397 4.975681 4.912407 2.208549 1.103359 4.463014 5.610513 4.729257 2.264486 1.797086 1.793977 0.000000 C5H7NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:16SO1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s5;s1s2s5;s3s4;s8;s5;s6;s6;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 2.9323441 0.7148175 0.6493569 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= 2628 NPrTT= 13089 LenC2= 2466 LenP2D= 8670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.47D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -797.165526492372 -796.356820116771 0.808706375601 -796.891333246888 -0.534513130116 -797.374648622091 -0.483315375203 -797.374539034414 0.000109587677 -797.422766394430 -0.048227360016 -797.425187319182 -0.002420924752 -797.425312484928 -0.000125165747 -797.425378026913 -0.000065541984 -797.425380296206 -0.000002269294 -797.425407424680 -0.000027128473 -797.425407533351 -0.000000108671 -797.425407541160 -0.000000007808 -797.425407608974 -0.000000067814 -797.425407628261 -0.000000019287 -797.425407629153 -0.000000000892 -797.425407629181 -0.000000000028 -797.425407629200 -0.000000000019 -797.425407629191 0.000000000009 -797.425407629 19 7.945722981284e+02 -2.882125295204e+03 7.889394512800e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21027522. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21017188. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.51D-15 1.96D-09 XBig12= 1.97D+02 6.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.51D-15 1.96D-09 XBig12= 9.09D+01 2.06D+00. 48 vectors produced by pass 2 Test12= 5.51D-15 1.96D-09 XBig12= 5.75D-01 1.08D-01. 48 vectors produced by pass 3 Test12= 5.51D-15 1.96D-09 XBig12= 5.49D-04 4.49D-03. 36 vectors produced by pass 4 Test12= 5.51D-15 1.96D-09 XBig12= 1.61D-07 4.86D-05. 5 vectors produced by pass 5 Test12= 5.51D-15 1.96D-09 XBig12= 1.07D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.96D-09 XBig12= 1.01D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 235 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.739 -4.535 78.605 -3.416 0.327 59.950 197.310 -21.292 170.800 -21.129 -0.263 114.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT309.300S 2017-07-29T15:19:37.000+02:00 -88.11004 -18.79817 -18.75297 -14.05471 -10.02651 -10.02428 -9.98368 -9.95394 -9.91916 -7.71068 -5.73261 -5.72916 -5.72160 -0.99692 -0.96832 -0.87482 -0.78878 -0.69894 -0.64244 -0.61087 -0.56337 -0.52077 -0.46060 -0.44348 -0.43593 -0.42589 -0.40887 -0.38753 -0.37927 -0.36388 -0.36210 -0.35326 -0.33342 -0.31783 -0.25227 -0.23577 -0.23311 -0.22442 -0.08403 -0.06195 -0.03287 0.01441 0.04009 0.08250 0.09242 0.09472 0.11939 0.13565 0.13910 0.15338 0.16791 0.17551 0.18929 0.21048 0.23326 0.23476 0.24432 0.25681 0.26392 0.27705 0.30033 0.31513 0.34684 0.35936 0.36573 0.37587 0.39572 0.44122 0.46029 0.48052 0.49899 0.53119 0.55428 0.57826 0.57969 0.60090 0.61233 0.64656 0.70048 0.73068 0.76180 0.78908 0.80448 0.81887 0.83026 0.88147 0.92248 0.94366 0.98633 1.02445 1.04479 1.06070 1.08042 1.11204 1.18912 1.24192 1.43415 1.60395 1.64044 5.10076 5.11466 5.14565 7.32336 22.36252 22.41454 22.50276 22.59004 22.59433 31.44752 41.48259 41.52127 191.55888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N C C C C C H H H H H H H 0.205559 -0.104447 -0.259000 -0.385911 -0.021594 -0.699433 -0.165414 0.278117 -0.771315 0.313093 0.287729 0.274237 0.311975 0.259439 0.262896 0.214070 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N C C C C C 0.205559 -0.104447 -0.259000 -0.073936 0.291498 -0.137467 -0.165414 0.278117 -0.034910 0.00000 -6.39727991e-01 -7.49603635e-01 -1.43033789e+00 1.14738570e+02 -4.53467906e+00 7.86045449e+01 -3.41626301e+00 3.27160993e-01 5.99504733e+01 -4.2041 -0.0034 -0.0033 -0.0021 4.0603 7.3058 48.3237 63.5696 74.4175 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 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 48.2833 63.5513 74.4119 93.9972 184.9761 246.4737 321.4448 373.2148 403.2418 509.4488 553.9256 583.7789 595.2578 610.0155 692.6598 712.6976 861.4914 917.6088 943.4512 994.4286 997.9293 1042.7304 1082.0641 1159.8181 1202.5025 1232.1226 1253.0683 1307.5167 1391.8377 1449.7731 1454.6722 1463.9371 1472.8632 1627.5299 1725.4096 2998.8840 3000.6077 3067.3449 3099.3623 3107.1255 3155.9345 3550.5965 3.4692 1.5494 4.0877 2.8340 4.0799 6.3325 4.2766 7.9348 3.8388 5.0599 3.6431 2.3411 2.1863 2.5759 6.4920 7.1211 1.9598 4.6273 1.7364 2.6619 1.7020 1.6493 1.6471 2.1764 1.4709 1.5464 1.8324 1.3972 1.2197 1.0605 1.1174 1.3812 1.2927 6.3347 12.9154 1.0819 1.0362 1.0567 1.0986 1.1001 1.1119 1.0781 0.0048 0.0037 0.0133 0.0148 0.0822 0.2267 0.2604 0.6512 0.3678 0.7737 0.6586 0.4701 0.4564 0.5647 1.8351 2.1311 0.8570 2.2956 0.9106 1.5509 0.9987 1.0566 1.1363 1.7249 1.2531 1.3831 1.6952 1.4074 1.3922 1.3133 1.3931 1.7440 1.6523 9.8863 22.6538 5.7327 5.4969 5.8578 6.2180 6.2577 6.5251 8.0080 5.5983 5.5112 2.6323 5.5268 8.1217 0.2550 1.5528 5.3736 5.6633 38.0912 30.0644 39.8424 28.7201 5.6528 6.9392 40.9863 14.6762 23.5363 6.6206 61.1229 2.9867 12.5207 1.2613 6.1441 8.1225 33.2816 128.5927 85.9109 70.8422 26.4271 21.4099 168.2118 60.9802 171.8084 364.8704 45.4505 8.0875 16.6697 10.1004 13.7023 7.2288 17.3172 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 0.02 0.05 -0.03 -0.13 -0.06 0.14 0.01 0.24 0.06 0.01 -0.16 -0.04 0.01 -0.12 -0.03 0.08 -0.04 -0.08 -0.06 -0.05 0.05 0.01 0.03 0.00 0.03 0.01 -0.03 -0.01 -0.17 -0.04 0.14 -0.06 -0.12 0.10 -0.01 -0.09 0.01 -0.29 -0.09 -0.18 0.20 0.34 0.28 0.30 -0.31 0.00 -0.43 -0.13 0.00 0.00 -0.04 0.01 -0.01 0.07 -0.01 0.12 0.03 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.00 0.03 0.00 0.00 -0.10 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 -0.06 -0.01 0.30 -0.37 -0.45 -0.39 -0.45 0.19 0.06 0.36 0.07 0.02 -0.02 0.20 -0.06 -0.01 -0.11 0.11 0.05 0.04 -0.04 -0.03 -0.10 -0.01 -0.04 -0.17 0.04 0.02 -0.22 -0.03 -0.01 -0.05 0.01 0.03 0.02 -0.07 0.03 0.13 0.03 -0.12 -0.17 -0.09 -0.10 -0.38 0.21 0.22 -0.30 -0.11 -0.02 -0.09 0.08 -0.11 -0.07 -0.22 -0.18 0.37 -0.13 0.34 0.18 -0.02 -0.06 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