Gaussian 09 GINC-KIMIK2027 CBGUSER 000246384 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 175.56969999999995 0 1 AuxInfo=1/0/N:10,9,7,8,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s7;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7250.inp" -scrdir="/scratch/" chk=000246384.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000246384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 3 4 5 7 6 8 9 11 10 12 13 14 15 16 17 18 19 20 21 1.7856 1.6923 1.4389 1.44 1.7472 1.4435 1.5307 1.5212 1.1185 1.5186 1.1134 1.1142 1.1047 1.1082 1.0951 1.0981 1.1027 1.0999 1.1003 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 4 4 5 2 3 3 3 8 8 9 2 2 2 10 10 12 1 1 1 6 6 14 6 6 6 16 16 17 7 7 7 19 19 20 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 5 7 7 6 8 9 11 9 11 11 10 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 106.7313 106.1057 96.9498 119.2536 112.267 112.645 118.5637 103.0056 109.5687 108.2582 111.8962 111.6529 112.0054 110.0266 111.3818 111.2958 110.2728 110.2535 103.454 108.7054 108.3088 107.6415 111.9861 111.0346 109.0308 112.044 111.9884 111.6811 108.1371 107.1613 105.4776 110.8904 112.3238 112.2689 106.538 106.6018 107.8796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 10 12 13 10 12 13 10 12 13 8 9 11 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 82.446 -45.7186 -161.753 -174.4713 -51.872 63.0126 -63.1686 59.4306 174.3152 74.8174 -162.5834 -47.6988 164.4068 -76.3637 46.0492 -67.8654 172.5064 50.3644 174.5335 54.9053 -67.2367 48.0889 -71.5393 166.3187 179.1532 -59.132 58.9178 -67.2511 54.4637 172.5136 59.0016 -179.2836 -61.2337 178.6606 -62.2559 59.5326 55.4098 174.4932 -63.7182 -58.2103 60.8732 -177.3382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3818 LenP2D= 12412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.22D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00341 0.00435 0.00497 0.00523 0.01176 0.04331 0.04515 0.04638 0.05216 0.05454 0.05577 0.05686 0.05759 0.05803 0.05908 0.07100 0.07830 0.08565 0.10108 0.11674 0.12640 0.15691 0.15864 0.15966 0.15976 0.16034 0.16049 0.16124 0.16220 0.16760 0.17230 0.18987 0.20403 0.22221 0.23024 0.25629 0.27090 0.27356 0.29929 0.30651 0.30932 0.31685 0.32216 0.32300 0.32470 0.33238 0.33340 0.33447 0.33595 0.33678 0.33715 0.34219 0.34467 0.40252 0.53478 1.00081 RFO step: Lambda=-3.95308945D-08. 1 2 0.00079689 0.00000045 0.00000032 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.57466 3.58687 3.04964 3.07154 3.65736 2.79986 2.89173 2.91060 2.09793 2.88093 2.08096 2.08092 2.08009 2.07849 2.08939 2.08655 2.08374 2.08995 2.08477 2.08479 1.88487 1.88782 1.69073 2.09995 1.92646 1.92822 1.98937 1.86858 1.90218 1.90088 1.94612 1.92083 1.92386 1.91355 1.78528 1.77998 2.00424 2.01633 1.93542 1.94741 1.83790 1.84059 1.94291 1.94989 1.93964 1.93647 1.93786 1.90921 1.90068 1.89084 1.88754 1.89155 1.94847 1.95014 1.88380 1.88480 1.90281 2.19845 -0.10007 -2.09377 -3.11997 -0.98569 1.01782 -1.16293 0.97134 2.97486 1.20242 -2.94649 -0.94297 2.22857 -1.94734 0.15217 -1.20809 3.02738 0.84755 2.99597 0.94826 -1.23157 0.85537 -1.19234 2.91101 3.12084 -1.04607 1.03578 -1.10332 1.01296 3.09480 1.03554 -3.13136 -1.04952 -3.13887 -1.06643 1.06964 1.14649 -3.06425 -0.92818 -1.14041 0.93203 3.06810 0.00005 0.00008 0.00007 -0.00006 -0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00045 -0.00004 0.00001 0.00020 -0.00010 -0.00007 0.00009 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00007 0.00002 0.00014 -0.00003 -0.00010 0.00018 -0.00012 0.00008 -0.00012 -0.00005 0.00005 -0.00004 -0.00009 -0.00016 0.00004 0.00000 0.00021 0.00000 -0.00006 -0.00007 0.00001 0.00008 0.00003 0.00014 -0.00012 -0.00003 0.00002 0.00004 -0.00005 0.00006 0.00004 0.00008 -0.00008 -0.00011 0.00000 0.00020 0.00023 0.00031 -0.00104 -0.00107 -0.00093 -0.00109 -0.00112 -0.00097 -0.00096 -0.00099 -0.00084 -0.00037 -0.00049 -0.00045 0.00006 0.00013 0.00002 0.00017 0.00024 0.00013 0.00023 0.00030 0.00019 -0.00001 0.00004 -0.00012 0.00006 0.00010 -0.00005 -0.00005 -0.00001 -0.00016 0.00005 0.00002 0.00010 0.00017 0.00014 0.00022 -0.00017 -0.00021 -0.00013 0.00013 0.00016 0.00008 -0.00005 -0.00006 -0.00013 0.00004 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00008 -0.00003 0.00007 -0.00005 0.00002 0.00002 0.00001 0.00014 0.00003 0.00000 -0.00008 -0.00010 0.00005 0.00000 0.00005 -0.00001 -0.00002 -0.00005 -0.00004 -0.00002 -0.00006 0.00012 -0.00004 0.00004 -0.00004 0.00004 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00034 -0.00040 -0.00039 -0.00022 -0.00020 -0.00024 -0.00020 -0.00019 -0.00022 -0.00012 -0.00011 -0.00014 0.00029 0.00037 0.00036 0.00011 0.00009 -0.00002 -0.00006 -0.00008 -0.00020 0.00012 0.00010 -0.00002 -0.00018 -0.00015 -0.00017 -0.00008 -0.00005 -0.00007 -0.00025 -0.00023 -0.00024 -0.00010 -0.00011 -0.00010 -0.00013 -0.00013 -0.00012 -0.00002 -0.00002 -0.00001 0.00028 0.00061 0.00004 -0.00004 0.00014 -0.00023 -0.00004 0.00009 0.00001 -0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00012 -0.00010 0.00010 0.00009 -0.00001 -0.00008 0.00019 0.00002 0.00011 -0.00013 -0.00013 -0.00005 0.00001 -0.00009 -0.00011 0.00002 -0.00003 0.00016 -0.00004 -0.00008 -0.00014 0.00013 0.00004 0.00007 0.00010 -0.00008 -0.00004 0.00004 0.00005 -0.00007 0.00005 0.00003 0.00009 -0.00007 -0.00012 0.00000 -0.00014 -0.00017 -0.00009 -0.00126 -0.00127 -0.00117 -0.00128 -0.00130 -0.00120 -0.00107 -0.00109 -0.00099 -0.00008 -0.00012 -0.00009 0.00018 0.00022 0.00000 0.00010 0.00015 -0.00007 0.00034 0.00039 0.00017 -0.00018 -0.00012 -0.00028 -0.00002 0.00005 -0.00012 -0.00030 -0.00024 -0.00040 -0.00005 -0.00009 0.00000 0.00004 0.00000 0.00009 -0.00020 -0.00023 -0.00015 3.57494 3.58748 3.04969 3.07150 3.65751 2.79963 2.89169 2.91069 2.09795 2.88085 2.08095 2.08093 2.08009 2.07848 2.08937 2.08656 2.08375 2.08998 2.08477 2.08481 1.88486 1.88770 1.69063 2.10004 1.92655 1.92821 1.98929 1.86877 1.90220 1.90099 1.94599 1.92070 1.92381 1.91356 1.78519 1.77987 2.00427 2.01630 1.93558 1.94736 1.83782 1.84045 1.94304 1.94993 1.93971 1.93657 1.93778 1.90917 1.90072 1.89089 1.88747 1.89160 1.94850 1.95024 1.88373 1.88469 1.90281 2.19831 -0.10024 -2.09385 -3.12123 -0.98697 1.01665 -1.16422 0.97004 2.97366 1.20135 -2.94758 -0.94396 2.22849 -1.94746 0.15207 -1.20792 3.02761 0.84755 2.99608 0.94841 -1.23164 0.85571 -1.19195 2.91118 3.12065 -1.04619 1.03549 -1.10334 1.01301 3.09469 1.03524 -3.13160 -1.04992 -3.13893 -1.06652 1.06964 1.14653 -3.06425 -0.92809 -1.14061 0.93179 3.06795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000015 0.002994 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.234341e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 3 4 5 7 6 8 9 11 10 12 13 14 15 16 17 18 19 20 21 1.8916 1.8981 1.6138 1.6254 1.9354 1.4816 1.5302 1.5402 1.1102 1.5245 1.1012 1.1012 1.1007 1.0999 1.1057 1.1042 1.1027 1.106 1.1032 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 4 4 5 2 3 3 3 8 8 9 2 2 2 10 10 12 1 1 1 6 6 14 6 6 6 16 16 17 7 7 7 19 19 20 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 5 7 7 6 8 9 11 9 11 11 10 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 107.9951 108.1641 96.8715 120.318 110.3779 110.4789 113.9826 107.062 108.9868 108.9126 111.5043 110.0552 110.2291 109.6384 102.289 101.9852 114.8347 115.5271 110.8915 111.5781 105.3041 105.458 111.3204 111.7203 111.1331 110.9513 111.0312 109.3897 108.9007 108.3369 108.1481 108.3776 111.6391 111.735 107.9339 107.9913 109.0228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 2 2 2 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 10 12 13 10 12 13 10 12 13 8 9 11 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 125.962 -5.7334 -119.9642 -178.7611 -56.4762 58.3166 -66.6311 55.6538 170.4466 68.8939 -168.8212 -54.0284 127.6878 -111.5745 8.7185 -69.2186 173.4562 48.5609 171.6566 54.3313 -70.564 49.0091 -68.3162 166.7886 178.8107 -59.9353 59.3456 -63.2157 58.0384 177.3193 59.3321 -179.4139 -60.133 -179.8442 -61.1022 61.2857 65.6892 -175.5687 -53.1808 -65.3409 53.4011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.56969999999995 AuxInfo=1/0/N:10,9,7,8,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s7;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.350858 0.000000 2.990364 1.692280 0.000000 5.455216 1.438867 2.517166 0.000000 4.386734 1.439987 2.507866 2.483732 0.000000 2.698982 2.698812 1.443521 3.296721 2.968395 0.000000 4.732345 1.747154 2.575243 2.651047 2.657713 3.939538 0.000000 1.785592 3.930514 2.328378 4.631409 4.250247 1.530707 4.752577 0.000000 4.091149 3.299782 2.422541 3.225398 3.735839 1.521184 4.756220 2.528591 0.000000 6.167767 2.678794 3.967303 3.162827 3.281814 5.253465 1.518604 6.212955 5.910289 0.000000 2.814755 2.814612 2.084844 3.599893 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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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22407 0.97366 1.01212 1.08181 0.92006 1.80313 1.78486 1.80070 0.22738 0.22868 0.22768 0.92756 0.69728 0.89549 0.96320 0.57492 0.91682 0.74094 1.22753 0.97482 1.00687 1.18052 0.31550 1.79774 1.80092 1.80029 0.20918 0.20773 0.20766 0.71602 0.76140 0.75230 0.48002 0.33113 0.26820 1.13240 0.85931 0.93542 0.96185 0.94945 1.27319 1.20484 0.22421 0.47637 0.45415 1.13253 0.85904 0.95795 1.01947 1.18980 1.01631 1.20782 0.43746 0.29580 0.42773 1.13253 0.85904 0.95802 1.02238 1.19553 1.25210 0.96573 0.45292 0.46051 0.25604 1.17445 0.81412 0.74941 0.50970 0.73924 0.88347 0.92553 -0.03129 0.04124 0.13077 1.17414 0.81418 0.72815 0.70545 0.90043 0.88685 0.94797 0.07797 0.13345 0.18910 1.17436 0.81407 0.73076 0.78055 0.93681 0.75263 0.94541 0.19856 0.06326 0.23313 1.17419 0.81434 0.72630 0.68529 0.94248 0.86495 0.93170 0.23296 0.11444 0.20703 1.17416 0.81442 0.72031 0.68996 0.84003 0.94920 0.94646 0.08950 0.22025 0.21484 0.50482 0.22582 0.49589 0.22276 0.49527 0.21848 0.50756 0.23252 0.50480 0.22161 0.51154 0.27191 0.50964 0.26521 0.50601 0.22727 0.50803 0.25030 0.50796 0.24004 0.50681 0.23714 0.2305 0.8653 -2.2819 2.4513 -65.1173 -78.7169 -78.6591 14.5816 -2.3939 -2.5068 9.0471 -4.5524 -4.4947 14.5816 -2.3939 -2.5068 32.7532 -14.9120 -7.5257 9.1034 -6.9101 -7.2261 0.2752 -5.2242 3.9789 -3.5227 -1893.2651 -751.2902 -248.4023 134.6834 13.7993 87.4312 -2.6193 6.7165 -0.4184 -481.6909 -369.4085 -165.1355 -13.3064 1.4187 22.7390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.56969999999995 AuxInfo=1/0/N:10,9,7,8,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s7;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095596 0.000000 3.226680 1.898092 0.000000 5.611571 1.613802 2.846005 0.000000 4.125735 1.625388 2.857999 2.809711 0.000000 2.837074 2.843255 1.481623 3.952454 3.016517 0.000000 3.861266 1.935393 2.868367 2.919806 2.930666 3.947923 0.000000 1.891627 3.943468 2.422245 5.200583 4.132612 1.530236 4.444243 0.000000 4.233546 3.817332 2.460165 4.457420 3.996169 1.540223 5.231170 2.538081 0.000000 5.097565 2.837809 4.263562 3.418385 3.450272 5.277818 1.524521 5.862657 6.522048 0.000000 2.927416 2.708776 2.119903 3.977965 2.276716 1.110179 3.921590 2.176986 2.187986 5.046598 0.000000 4.201562 2.421904 2.866047 3.011954 3.766926 4.172614 1.101195 4.578989 5.325079 2.224182 4.422497 0.000000 2.898207 2.417327 2.880420 3.754183 3.003293 3.641474 1.101176 3.826967 5.091150 2.232406 3.565397 1.813849 0.000000 2.426730 4.837698 3.396696 6.095151 4.757101 2.185879 5.448761 1.100736 2.759818 6.810777 2.586547 5.656916 4.770952 0.000000 2.428395 4.356578 2.600187 5.436638 4.885799 2.190235 4.671518 1.099892 2.895259 6.171598 3.095076 4.545733 4.139964 1.815042 0.000000 4.526006 4.687234 3.430241 5.424553 4.551994 2.193773 6.087255 2.828572 1.105658 7.346042 2.536515 6.277829 5.821317 2.601053 3.334263 0.000000 4.601687 4.354516 2.725350 4.823430 4.848996 2.193649 5.592677 2.787973 1.104157 6.972604 3.111007 5.470355 5.495627 3.071528 2.710494 1.797932 0.000000 5.005195 3.601117 2.694984 3.917845 3.759909 2.171600 5.286678 3.486339 1.102668 6.428892 2.516496 5.413769 5.344897 3.786773 3.863296 1.790383 1.787034 0.000000 5.402950 3.823521 5.015461 4.419423 4.443718 6.036803 2.147196 6.404227 7.356957 1.105955 5.865069 2.586927 2.594341 7.361452 6.627757 8.175397 7.739373 7.362815 0.000000 5.170577 3.038630 4.620892 3.785284 3.091237 5.389840 2.186697 6.024583 6.653306 1.103210 4.933526 3.134368 2.571414 6.863309 6.511720 7.363133 7.256510 6.527907 1.786504 0.000000 5.987114 3.041784 4.607506 3.059604 3.831769 5.753738 2.187904 6.517823 6.827005 1.103226 5.575029 2.561276 3.140903 7.494529 6.768000 7.720377 7.231520 6.579503 1.787167 1.796548 0.000000 1.1795537 0.6645619 0.4870818 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= 134 134 134 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3799 LenP2D= 12143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.74D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1279.50175590645 -1279.53447097957 -0.032715073115 -1279.85803423997 -0.323563260403 -1279.82564309864 0.032391141324 -1279.98180767873 -0.156164580088 -1279.99755590633 -0.015748227594 -1279.99962829401 -0.002072387681 -1280.00031449516 -0.000686201151 -1280.00034593192 -0.000031436760 -1280.00034727396 -0.000001342042 -1280.00049275345 -0.000145479495 -1280.00049290371 -0.000000150251 -1280.00049282199 0.000000081712 -1280.00049292102 -0.000000099029 -1280.00049292431 -0.000000003284 -1280.00049292447 -0.000000000165 -1280.00049292453 -0.000000000060 -1280.00049292453 0.000000000001 -1280.00049292 18 1.277405415655e+03 -4.654452714398e+03 1.283097399768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.06988093e-02 3.40434178e-01 -8.97755684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003487384 0.037357305 0.010409903 -0.037348329 0.090771932 -0.076743538 -0.030058677 0.025430529 -0.038046798 0.067128001 -0.171002101 -0.068462079 -0.006156018 0.027522358 0.194363140 -0.013549141 -0.007305242 0.006669757 0.025248478 0.062394566 -0.038784434 -0.004053705 -0.025469942 -0.008665014 0.002362752 -0.013493555 0.000718900 0.015302202 -0.001777519 0.002698356 -0.004755596 -0.001581644 -0.005515394 -0.002801622 -0.010078653 0.007824116 -0.002919781 -0.012022035 0.005753519 0.003151072 -0.000916148 0.001123981 0.001865542 -0.002350266 0.004864590 -0.006101995 -0.001073407 0.003715907 -0.001652889 0.002633021 -0.004812529 0.000908180 0.001467719 0.002390086 -0.001822024 0.002760015 -0.002148496 -0.000793121 -0.000564611 0.003157968 -0.000465943 -0.002702321 -0.000511940 0.194363140 0.040848053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1280.08581480650 -1280.08584570589 -0.000030899383 -1280.08582324213 0.000022463759 -1280.08584621009 -0.000022967965 -1280.08584751876 -0.000001308668 -1280.08611314760 -0.000265628835 -1280.08611328112 -0.000000133526 -1280.08611259268 0.000000688446 -1280.08611365883 -0.000001066152 -1280.08611368309 -0.000000024262 -1280.08611368409 -0.000000000994 -1280.08611368403 0.000000000055 -1280.08611368413 -0.000000000098 -1280.08611368415 -0.000000000019 -1280.08611368 14 1.275745992279e+03 -4.580750751902e+03 1.247738452530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697903 -88.307244 -18.801499 -18.787443 -18.784893 -9.977315 -9.971627 -9.968799 -9.924410 -9.904532 -9.176568 -7.898605 -7.002206 -6.988950 -6.988423 -5.918640 -5.917060 -5.915313 -0.997071 -0.922821 -0.899290 -0.779632 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97395 1.01222 1.08151 0.92753 1.79941 1.78577 1.80227 0.22790 0.22904 0.22787 0.87667 0.70288 0.91171 0.91924 0.65536 0.96870 0.74111 1.22727 0.97858 1.00496 1.16933 0.54492 1.79589 1.79769 1.79571 0.21017 0.20901 0.20874 0.67079 0.70907 0.68793 0.48626 0.41228 0.31085 1.13270 0.85907 0.96422 0.96386 0.90910 1.33698 1.06026 0.26261 0.51442 0.40442 1.13289 0.85886 0.98435 1.01778 1.04681 1.03205 1.17410 0.40706 0.38879 0.46502 1.13288 0.85889 0.98142 1.02221 1.17237 1.24721 0.83432 0.48148 0.51443 0.28792 1.17447 0.81412 0.74826 0.52538 0.75985 0.88968 0.89129 0.00228 0.05151 0.12057 1.17444 0.81407 0.73962 0.73835 0.92713 0.75627 0.92621 0.11921 0.12184 0.19235 1.17448 0.81406 0.73804 0.77034 0.90109 0.71470 0.96656 0.15814 0.07195 0.25536 1.17424 0.81435 0.72773 0.68463 0.91887 0.86387 0.93201 0.20182 0.13404 0.20835 1.17420 0.81442 0.72401 0.68842 0.85480 0.93185 0.93909 0.10131 0.20204 0.19732 0.50394 0.21646 0.50423 0.21571 0.50093 0.20852 0.50815 0.23150 0.50770 0.21593 0.50743 0.28334 0.50785 0.26755 0.50685 0.24267 0.50338 0.25650 0.50542 0.24118 0.50536 0.24145 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O C C C C C H H H H H H H H H H H -0.069909 1.039427 -0.407627 -0.507714 -0.533125 0.022599 -0.509482 -0.564730 -0.659899 -0.627468 0.279600 0.280058 0.290548 0.260343 0.276366 0.209226 0.224600 0.250478 0.240123 0.253392 0.253191 0.00000 -5.58359055e-01 8.21966945e-01 -5.57041450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4192 2.0892 -1.4159 2.8955 -65.1074 -80.3234 -79.5770 16.0514 -2.2628 -2.8395 9.8952 -5.3208 -4.5744 16.0514 -2.2628 -2.8395 -42.9247 9.2533 17.5528 -13.8762 19.7856 4.5461 -17.9371 6.9189 13.2157 -4.4786 -1728.3223 -960.9507 -266.3435 83.2495 8.0816 56.2252 -0.1916 3.2023 10.8422 -493.1444 -342.9525 -208.4588 -12.2777 5.8021 10.5526 0 -1280.0861137 7.453E-9 3.265E-5 7.3568371,-3.9558569,-3.4009802,11.9337951,-1.68236,-2.1110827 C01 [X(C5H11Cl1O3S1)] -0.5583591 0.8219669 -0.5570414 @ 0.000020153 0.000045212 0.000016444 0.000040066 0.000066998 0.000109145 -0.000115982 0.000000882 0.000011908 0.000038435 -0.000048860 -0.000042275 0.000001123 -0.000002427 -0.000060156 0.000084927 0.000018564 -0.000069451 0.000003245 -0.000013606 0.000003096 -0.000040648 -0.000076356 0.000011266 -0.000027709 -0.000004722 0.000018097 -0.000032197 -0.000009969 -0.000009408 -0.000010438 0.000001119 0.000009116 0.000000979 -0.000001214 -0.000000489 -0.000001973 -0.000000707 0.000006531 0.000001041 0.000009666 0.000008736 0.000004756 0.000008703 0.000009776 0.000005513 -0.000002542 0.000000819 0.000002962 0.000001441 0.000000498 0.000004757 -0.000002081 -0.000008932 0.000007919 0.000003243 -0.000003115 0.000006678 0.000002798 -0.000003734 0.000006392 0.000003859 -0.000007874 175.56969999999995 AuxInfo=1/0/N:10,9,7,8,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s7;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000246384 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.56969999999995 0 1 AuxInfo=1/0/N:10,9,7,8,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s7;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8129.inp" -scrdir="/scratch/" chk=000246384-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000107 0.000036 0.032770 0.011608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.360429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.1802249484 138 308 138 49 49 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.56969999999995 AuxInfo=1/0/N:10,9,7,8,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s7;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095596 0.000000 3.226680 1.898092 0.000000 5.611570 1.613801 2.846004 0.000000 4.125736 1.625388 2.857998 2.809710 0.000000 2.837074 2.843255 1.481623 3.952454 3.016518 0.000000 3.861265 1.935393 2.868367 2.919806 2.930665 3.947923 0.000000 1.891627 3.943469 2.422246 5.200584 4.132613 1.530236 4.444243 0.000000 4.233546 3.817332 2.460165 4.457419 3.996169 1.540223 5.231170 2.538081 0.000000 5.097565 2.837809 4.263562 3.418385 3.450271 5.277818 1.524521 5.862657 6.522048 0.000000 2.927415 2.708776 2.119902 3.977964 2.276716 1.110179 3.921589 2.176987 2.187986 5.046598 0.000000 4.201562 2.421904 2.866048 3.011954 3.766926 4.172614 1.101195 4.578990 5.325079 2.224182 4.422497 0.000000 2.898206 2.417327 2.880420 3.754183 3.003294 3.641474 1.101176 3.826967 5.091149 2.232407 3.565396 1.813849 0.000000 2.426730 4.837697 3.396695 6.095150 4.757101 2.185879 5.448760 1.100735 2.759818 6.810777 2.586547 5.656916 4.770951 0.000000 2.428395 4.356579 2.600188 5.436638 4.885799 2.190236 4.671518 1.099892 2.895260 6.171599 3.095076 4.545734 4.139964 1.815041 0.000000 4.526005 4.687234 3.430240 5.424552 4.551993 2.193772 6.087255 2.828573 1.105658 7.346042 2.536515 6.277829 5.821316 2.601052 3.334264 0.000000 4.601686 4.354516 2.725350 4.823430 4.848996 2.193648 5.592677 2.787973 1.104156 6.972604 3.111006 5.470355 5.495627 3.071527 2.710495 1.797931 0.000000 5.005195 3.601117 2.694984 3.917845 3.759909 2.171600 5.286678 3.486339 1.102668 6.428892 2.516497 5.413769 5.344897 3.786773 3.863297 1.790383 1.787033 0.000000 5.402951 3.823521 5.015461 4.419423 4.443718 6.036803 2.147196 6.404227 7.356957 1.105955 5.865068 2.586926 2.594341 7.361451 6.627757 8.175396 7.739373 7.362815 0.000000 5.170577 3.038630 4.620892 3.785284 3.091237 5.389841 2.186697 6.024583 6.653306 1.103210 4.933525 3.134367 2.571415 6.863309 6.511721 7.363132 7.256510 6.527908 1.786504 0.000000 5.987114 3.041784 4.607506 3.059604 3.831769 5.753738 2.187904 6.517823 6.827004 1.103225 5.575028 2.561275 3.140903 7.494528 6.768000 7.720376 7.231520 6.579503 1.787167 1.796548 0.000000 C5H11ClO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.56969999999995 AuxInfo=1/0/N:10,9,7,8,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s7;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1795538 0.6645619 0.4870818 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= 4095 NPrTT= 19547 LenC2= 3799 LenP2D= 12143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.74D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1279.53545356162 -1279.29619109572 0.239262465908 -1279.22715346771 0.069037628010 -1279.35100174860 -0.123848280899 -1280.00697388986 -0.655972141259 -1279.85904064433 0.147933245531 -1280.03086418901 -0.171823544676 -1280.08094875836 -0.050084569348 -1280.08550689109 -0.004558132733 -1280.08582454990 -0.000317658816 -1280.08582917183 -0.000004621926 -1280.08610853665 -0.000279364819 -1280.08610892094 -0.000000384296 -1280.08610854181 0.000000379136 -1280.08610907525 -0.000000533439 -1280.08610915956 -0.000000084310 -1280.08610916742 -0.000000007863 -1280.08610916726 0.000000000156 -1280.08610916771 -0.000000000442 -1280.08610916773 -0.000000000018 -1280.08610917 20 1.275745925100e+03 -4.580750607232e+03 1.247738348016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.61D-15 1.52D-09 XBig12= 2.18D+02 7.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.61D-15 1.52D-09 XBig12= 1.88D+02 2.75D+00. 63 vectors produced by pass 2 Test12= 6.61D-15 1.52D-09 XBig12= 5.41D-01 1.43D-01. 63 vectors produced by pass 3 Test12= 6.61D-15 1.52D-09 XBig12= 1.89D-04 1.84D-03. 38 vectors produced by pass 4 Test12= 6.61D-15 1.52D-09 XBig12= 4.33D-08 2.40D-05. 6 vectors produced by pass 5 Test12= 6.61D-15 1.52D-09 XBig12= 2.34D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 6.61D-15 1.52D-09 XBig12= 2.75D-16 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.988 9.854 106.165 -2.171 1.741 78.482 215.190 -8.697 198.962 -5.524 20.152 196.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606S 2018-01-29T23:52:20.000+01:00 -100.69792 -88.30724 -18.80151 -18.78744 -18.78489 -9.97732 -9.97162 -9.96880 -9.92441 -9.90453 -9.17658 -7.89860 -7.00222 -6.98896 -6.98844 -5.91864 -5.91706 -5.91531 -0.99707 -0.92282 -0.89929 -0.77964 -0.75260 -0.70926 -0.64707 -0.62569 -0.57403 -0.53943 -0.49185 -0.45400 -0.44866 -0.42321 -0.41668 -0.40632 -0.40349 -0.38632 -0.37233 -0.36909 -0.35127 -0.34833 -0.34038 -0.31738 -0.27540 -0.26832 -0.26306 -0.26253 -0.25612 -0.25515 -0.24456 -0.12526 -0.06736 -0.03915 -0.01458 0.01110 0.06970 0.08690 0.08806 0.09672 0.09750 0.12009 0.13574 0.13751 0.15538 0.16036 0.17029 0.17222 0.17344 0.18057 0.20333 0.23613 0.24607 0.25056 0.25768 0.26312 0.27325 0.27769 0.28701 0.32191 0.33714 0.34894 0.36915 0.39137 0.39839 0.44491 0.49315 0.50868 0.58501 0.59295 0.61200 0.62650 0.65850 0.68371 0.71482 0.72173 0.73461 0.75008 0.75746 0.77070 0.81401 0.84330 0.86254 0.90638 0.91391 0.95224 0.98483 0.99405 1.03194 1.05185 1.05892 1.07023 1.07902 1.09045 1.11003 1.13919 1.19053 1.23382 1.27953 1.34950 1.42396 1.64321 5.05574 5.06514 5.13753 5.89654 5.91605 5.94030 7.24470 8.67192 22.43277 22.47200 22.57281 22.59827 22.61390 41.38302 41.40087 41.48199 191.46316 217.54668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O C C C C C H H H H H H H H H H H -0.069881 1.039506 -0.407608 -0.507725 -0.533132 0.022497 -0.509500 -0.564731 -0.659900 -0.627467 0.279630 0.280050 0.290552 0.260341 0.276371 0.209221 0.224599 0.250478 0.240121 0.253392 0.253187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S O O O C C C C C -0.069881 1.039506 -0.407608 -0.507725 -0.533132 0.302127 0.061102 -0.028020 0.024398 0.119232 0.00000 -5.77253006e-01 8.17765293e-01 -5.43936859e-01 1.20987992e+02 9.85369612e+00 1.06165223e+02 -2.17079041e+00 1.74129857e+00 7.84822233e+01 -9.9102 0.0022 0.0023 0.0025 6.1025 10.4711 30.5233 36.5713 62.3373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2674 36.4800 62.2662 98.6562 117.6026 154.1936 165.2845 182.2804 194.8183 231.0417 247.0070 269.8599 322.1240 339.6453 347.9801 423.2695 450.8639 532.4422 564.1997 680.0212 782.2631 804.4741 835.7074 884.8759 914.5003 945.8493 973.2433 1018.9863 1068.9473 1075.4538 1088.1436 1130.3328 1184.3513 1235.2825 1258.5149 1273.8132 1316.0543 1341.1127 1388.1286 1396.3282 1421.0430 1431.0919 1461.4301 1461.9207 1472.5747 1480.8562 2979.0376 2991.0313 2993.7123 3055.0726 3058.5158 3087.3434 3089.1354 3105.9168 3106.4643 3145.9477 3148.6049 4.8344 4.5277 3.3205 4.2275 4.2697 5.1507 3.3232 1.3939 1.2173 3.9295 2.9991 3.0484 4.7321 4.1856 5.1517 4.1776 4.9067 7.1641 4.7148 5.1508 1.1739 4.1939 11.2280 1.4587 1.9000 4.7358 1.6310 1.8627 2.4821 1.5508 2.0222 1.7713 1.4699 1.2250 1.1855 1.2308 1.3040 1.1908 1.2033 1.1791 1.1070 1.1012 1.0354 1.0493 1.0473 1.0532 1.0848 1.0358 1.0366 1.0588 1.0565 1.0961 1.0995 1.1003 1.1025 1.1107 1.1100 0.0026 0.0036 0.0076 0.0242 0.0348 0.0722 0.0535 0.0273 0.0272 0.1236 0.1078 0.1308 0.2893 0.2845 0.3675 0.4410 0.5877 1.1966 0.8843 1.4034 0.4232 1.5992 4.6202 0.6730 0.9362 2.4962 0.9102 1.1396 1.6710 1.0568 1.4108 1.3334 1.2148 1.1013 1.1063 1.1767 1.3307 1.2619 1.3661 1.3545 1.3171 1.3288 1.3029 1.3212 1.3381 1.3608 5.6723 5.4596 5.4738 5.8226 5.8231 6.1555 6.1820 6.2537 6.2686 6.4766 6.4834 4.6201 2.5282 3.8613 2.4134 0.2285 2.7295 1.8210 0.2891 0.2977 31.2154 0.6506 0.3476 3.1391 8.5294 13.2984 17.6545 25.8475 8.9130 106.7993 28.7378 2.3569 71.6904 62.8506 1.8529 21.2295 87.4377 32.3732 41.3695 2.5074 16.1081 7.8166 24.6589 3.7203 4.1807 4.2053 12.1905 3.1066 9.4750 17.8973 26.1515 5.7389 7.1117 19.7760 11.8075 11.0549 11.9984 6.4659 21.1072 8.3670 1.1929 18.0731 6.5891 22.5306 15.8968 8.2936 8.5849 2.3041 17 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.05 0.14 -0.02 0.05 0.06 0.03 -0.01 -0.02 0.02 0.01 0.20 -0.11 0.16 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