Gaussian 09 GINC-KIMIK2019 CBGUSER 000083318 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 139.51600000000002 0 1 AuxInfo=1/0/N:5,8,9,6,7,4,1,2,3/E:(4,5)(8,9)/rA:20ClOOCCCCCCHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s1s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17076.inp" -scrdir="/scratch/" chk=000083318.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 4 6 4 7 8 10 6 7 11 12 13 14 15 16 9 17 18 19 20 1.7787 1.4302 1.4272 1.4302 1.4272 1.5191 1.0971 1.5229 1.5229 1.097 1.0942 1.0962 1.0944 1.0944 1.0962 1.5253 1.0974 1.0979 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 2 2 2 3 3 8 6 6 6 7 7 11 2 2 2 5 5 13 3 3 3 5 5 15 4 4 4 9 9 17 1 1 1 8 8 19 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 3 8 10 8 10 10 7 11 12 11 12 12 5 13 14 13 14 14 5 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 110.9103 110.9222 112.4137 107.8182 108.6026 107.8162 109.7209 110.4549 110.0916 108.2546 110.9686 108.2544 110.9689 108.2021 109.9821 109.2963 108.0677 111.2972 110.3414 107.7714 109.9854 108.0729 109.2527 110.3533 111.3007 107.7908 113.5469 109.6608 109.2137 110.1117 108.1539 105.8521 111.9943 107.8249 107.3452 111.6068 110.0109 107.8718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 6 4 4 4 7 7 7 4 4 4 2 2 2 3 3 3 10 10 10 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 4 4 4 17 17 17 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 6 6 6 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 8 10 5 13 14 2 8 10 5 15 16 9 17 18 9 17 18 9 17 18 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 1 19 20 1 19 20 1 19 20 -60.625 -179.3241 60.9733 56.3984 -66.0668 176.9082 60.6114 179.3117 -60.3472 -56.3676 -176.8972 66.0754 -179.1443 -55.5024 60.0724 59.2566 -177.1015 -61.5266 -60.6216 63.0204 178.5952 -53.2937 67.9811 -172.4215 64.8613 -173.8639 -54.2666 -176.541 -55.2663 64.3311 53.2763 172.4201 -67.9481 -64.8789 54.265 173.8968 176.5234 -64.3327 55.2991 60.7798 -60.2219 -179.9266 -62.6159 176.3825 56.6777 -177.8424 61.156 -58.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 15797 LenC2= 3092 LenP2D= 10839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.02D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00514 0.00759 0.01339 0.02182 0.03578 0.03611 0.03880 0.04214 0.04902 0.05102 0.05325 0.05657 0.05675 0.05950 0.06057 0.06584 0.07738 0.08477 0.08520 0.09896 0.11352 0.11583 0.11612 0.12484 0.12626 0.14115 0.14497 0.16005 0.18268 0.19856 0.20310 0.21777 0.22479 0.23905 0.29415 0.29609 0.30713 0.32022 0.33747 0.33924 0.33999 0.34053 0.34108 0.34209 0.34305 0.34311 0.34326 0.34420 0.35485 0.37513 0.38946 0.40132 0.41084 RFO step: Lambda=-1.85628372D-06. 1 2 3 0.00144727 0.00000201 0.00000000 0.00000215 0.00000105 0.00000105 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 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.59614 2.76442 2.79950 2.77227 2.79668 2.87899 2.10999 2.91379 2.91364 2.08694 2.09315 2.10379 2.08060 2.08083 2.10352 2.88319 2.08479 2.09321 2.07648 2.07717 1.92142 1.92222 1.94879 1.87552 1.90207 1.88066 1.89199 1.96568 1.90255 1.91107 1.92326 1.91061 1.92352 1.89276 1.92558 1.90498 1.83880 1.92462 1.96239 1.90506 1.92111 1.84027 1.90535 1.96301 1.92638 1.90528 1.97608 1.89869 1.87555 1.93796 1.89046 1.88183 1.93590 1.83570 1.82563 1.95517 1.95840 1.94490 -1.06289 -3.12165 1.02666 1.00889 -1.10847 3.13100 1.06831 3.12398 -1.02717 -1.01478 -3.13607 1.10219 -3.11070 -0.94728 1.08567 1.07008 -3.04969 -1.01674 -1.01576 1.14766 -3.10257 -0.96376 1.14189 -3.01084 1.12596 -3.05159 -0.92113 -3.07676 -0.97112 1.15934 0.96596 3.01235 -1.13840 -1.12404 0.92236 3.05479 3.07880 -1.15799 0.97445 1.18421 -0.86116 -3.06416 -0.95758 -3.00295 1.07724 -3.02074 1.21708 -0.98592 0.00021 -0.00057 -0.00018 -0.00009 -0.00020 0.00021 -0.00001 -0.00007 -0.00009 0.00010 -0.00004 -0.00003 0.00003 0.00004 -0.00003 -0.00013 0.00009 0.00001 -0.00001 0.00008 0.00019 0.00015 -0.00009 0.00009 0.00002 0.00008 0.00001 -0.00011 0.00002 -0.00002 0.00002 -0.00003 0.00003 -0.00002 -0.00008 -0.00001 0.00009 0.00011 -0.00006 -0.00005 -0.00012 0.00011 0.00001 -0.00004 0.00010 -0.00005 0.00007 0.00005 0.00001 -0.00006 -0.00003 -0.00003 -0.00001 -0.00006 -0.00006 0.00010 0.00007 -0.00006 0.00004 -0.00006 0.00001 0.00003 -0.00004 -0.00003 -0.00003 0.00008 -0.00001 0.00002 0.00007 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00006 0.00003 0.00001 0.00002 -0.00003 -0.00006 -0.00004 -0.00010 0.00004 0.00005 0.00000 0.00137 -0.00031 0.00006 -0.00001 0.00005 -0.00026 -0.00029 -0.00031 -0.00030 -0.00012 -0.00007 -0.00027 -0.00013 -0.00012 -0.00024 -0.00018 -0.00010 -0.00006 -0.00010 -0.00021 -0.00028 -0.00043 0.00021 0.00008 0.00032 -0.00043 0.00014 -0.00032 0.00026 -0.00014 0.00009 -0.00013 0.00008 -0.00016 -0.00020 -0.00023 -0.00006 0.00032 0.00004 0.00010 -0.00017 -0.00007 -0.00016 0.00002 0.00031 0.00005 -0.00025 0.00011 0.00009 0.00002 0.00039 -0.00038 -0.00039 -0.00048 -0.00059 0.00063 0.00051 0.00016 -0.00049 -0.00014 0.00001 0.00001 -0.00012 -0.00009 0.00051 0.00047 -0.00010 -0.00010 0.00001 0.00008 0.00021 0.00015 -0.00019 0.00016 0.00010 -0.00025 0.00047 0.00041 0.00007 -0.00016 -0.00037 0.00002 -0.00025 -0.00045 -0.00007 -0.00048 -0.00069 -0.00031 0.00028 0.00009 0.00040 0.00038 0.00019 0.00049 0.00061 0.00042 0.00072 -0.00032 0.00013 -0.00099 -0.00030 0.00015 -0.00097 -0.00009 0.00036 -0.00076 0.00039 -0.00153 -0.00056 -0.00025 -0.00056 0.00083 0.00004 -0.00019 -0.00017 0.00036 -0.00011 -0.00002 0.00012 0.00016 -0.00004 -0.00045 0.00031 0.00006 0.00000 0.00032 0.00081 0.00082 -0.00022 0.00070 -0.00004 0.00068 -0.00019 -0.00094 0.00053 -0.00076 0.00078 -0.00076 0.00074 -0.00055 -0.00026 0.00012 0.00058 0.00083 -0.00069 -0.00059 -0.00021 0.00092 0.00003 -0.00075 0.00069 -0.00067 0.00066 0.00081 0.00036 -0.00047 -0.00057 -0.00086 -0.00019 -0.00049 -0.00071 0.00079 0.00044 0.00000 0.00031 -0.00083 -0.00009 -0.00023 -0.00118 -0.00085 -0.00058 0.00057 -0.00027 0.00092 0.00139 0.00167 -0.00013 0.00033 -0.00007 -0.00065 -0.00018 -0.00058 -0.00029 0.00017 -0.00023 0.00078 0.00131 0.00066 -0.00028 0.00024 -0.00040 -0.00095 -0.00043 -0.00107 -0.00101 -0.00047 -0.00136 0.00005 0.00059 -0.00030 0.00075 0.00129 0.00040 -0.00197 -0.00173 -0.00271 -0.00316 -0.00292 -0.00390 -0.00150 -0.00126 -0.00223 0.00176 -0.00184 -0.00050 -0.00026 -0.00052 0.00058 -0.00026 -0.00049 -0.00047 0.00023 -0.00017 -0.00029 -0.00001 0.00004 -0.00028 -0.00063 0.00021 0.00000 -0.00010 0.00012 0.00052 0.00039 -0.00001 0.00078 0.00027 0.00025 -0.00006 -0.00126 0.00079 -0.00090 0.00087 -0.00089 0.00082 -0.00072 -0.00046 -0.00011 0.00052 0.00115 -0.00065 -0.00050 -0.00038 0.00084 -0.00013 -0.00073 0.00101 -0.00062 0.00042 0.00092 0.00045 -0.00044 -0.00017 -0.00124 -0.00058 -0.00097 -0.00130 0.00141 0.00094 0.00015 -0.00018 -0.00096 -0.00008 -0.00022 -0.00129 -0.00094 -0.00007 0.00103 -0.00037 0.00082 0.00140 0.00174 0.00008 0.00049 -0.00026 -0.00049 -0.00008 -0.00082 0.00018 0.00058 -0.00016 0.00062 0.00094 0.00068 -0.00053 -0.00021 -0.00047 -0.00144 -0.00112 -0.00138 -0.00073 -0.00038 -0.00097 0.00043 0.00078 0.00019 0.00136 0.00171 0.00112 -0.00229 -0.00160 -0.00370 -0.00347 -0.00277 -0.00487 -0.00158 -0.00089 -0.00299 3.59791 2.76258 2.79900 2.77201 2.79617 2.87957 2.10974 2.91329 2.91318 2.08717 2.09298 2.10351 2.08058 2.08087 2.10324 2.88256 2.08500 2.09322 2.07638 2.07729 1.92194 1.92260 1.94878 1.87631 1.90235 1.88091 1.89194 1.96442 1.90334 1.91016 1.92413 1.90972 1.92434 1.89204 1.92512 1.90487 1.83932 1.92577 1.96174 1.90456 1.92073 1.84111 1.90522 1.96228 1.92738 1.90465 1.97650 1.89961 1.87600 1.93751 1.89029 1.88059 1.93531 1.83473 1.82433 1.95658 1.95934 1.94505 -1.06307 -3.12261 1.02658 1.00867 -1.10976 3.13006 1.06824 3.12502 -1.02754 -1.01396 -3.13467 1.10393 -3.11062 -0.94680 1.08542 1.06959 -3.04977 -1.01756 -1.01558 1.14824 -3.10273 -0.96313 1.14283 -3.01017 1.12543 -3.05179 -0.92160 -3.07820 -0.97224 1.15796 0.96523 3.01197 -1.13936 -1.12361 0.92313 3.05498 3.08017 -1.15627 0.97557 1.18192 -0.86276 -3.06786 -0.96105 -3.00573 1.07236 -3.02232 1.21618 -0.98891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000565 0.000088 0.006506 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.636118e-06 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 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 4 6 4 7 8 10 6 7 11 12 13 14 15 16 9 17 18 19 20 1.903 1.4629 1.4814 1.467 1.4799 1.5235 1.1166 1.5419 1.5418 1.1044 1.1076 1.1133 1.101 1.1011 1.1131 1.5257 1.1032 1.1077 1.0988 1.0992 -DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 2 2 2 3 3 8 6 6 6 7 7 11 2 2 2 5 5 13 3 3 3 5 5 15 4 4 4 9 9 17 1 1 1 8 8 19 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 3 8 10 8 10 10 7 11 12 11 12 12 5 13 14 13 14 14 5 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 110.0893 110.1349 111.6572 107.4594 108.9808 107.7541 108.4033 112.6249 109.0082 109.4961 110.195 109.4699 110.2097 108.4472 110.3274 109.1471 105.3554 110.2725 112.4366 109.1518 110.0717 105.4395 109.1686 112.4723 110.3733 109.1643 113.2211 108.7867 107.4609 111.0368 108.3154 107.821 110.9188 105.1777 104.601 112.0227 112.2082 111.4344 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 6 4 4 4 7 7 7 4 4 4 2 2 2 3 3 3 10 10 10 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 4 4 4 17 17 17 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 4 4 4 6 6 6 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 8 10 5 13 14 2 8 10 5 15 16 9 17 18 9 17 18 9 17 18 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 1 19 20 1 19 20 1 19 -60.8988 -178.8571 58.8231 57.8052 -63.5107 179.3931 61.2095 178.991 -58.8523 -58.1428 -179.6836 63.1506 -178.2299 -54.2752 62.2045 61.3108 -174.7345 -58.2548 -58.1989 65.7558 -177.7644 -55.2191 65.4253 -172.5087 64.5126 -174.843 -52.777 -176.2853 -55.6408 66.4252 55.3454 172.595 -65.2253 -64.4026 52.8471 175.0268 176.4025 -66.3478 55.8318 67.85 -49.3411 -175.5634 -54.8655 -172.0565 61.7212 -173.0755 69.7334 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:5,8,9,6,7,4,1,2,3/E:(4,5)(8,9)/rA:20ClOOCCCCCCHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s1s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.475571 0.000000 3.723925 2.377168 0.000000 3.201220 1.430199 1.430236 0.000000 5.720556 2.417007 2.417053 2.785551 0.000000 5.352391 1.427233 2.823326 2.353618 1.522948 0.000000 4.709411 2.823429 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74380 1.22408 0.97346 1.01241 1.07873 0.92175 1.80133 1.80240 1.78526 0.22763 0.22763 0.22852 0.90293 0.91600 0.70377 0.94921 0.96359 0.56924 1.13231 0.85940 0.94222 0.89451 0.99602 1.16071 1.29206 0.16575 0.36031 0.41731 1.13230 0.85942 0.94136 0.89428 1.12855 1.09190 1.22960 0.31706 0.24401 0.39007 1.17448 0.81406 0.76307 0.47918 0.83669 0.73137 0.94954 -0.01157 0.02643 0.17749 1.17421 0.81427 0.72844 0.58028 0.89524 0.87480 0.93024 0.14590 0.06263 0.19387 1.17433 0.81416 0.74620 0.57965 0.79667 0.91688 0.90839 0.10806 0.15023 0.14005 1.17433 0.81416 0.74683 0.57939 0.78010 0.91322 0.92840 0.05829 0.14597 0.18392 1.17422 0.81415 0.72771 0.60629 0.85928 0.90430 0.93102 0.04182 0.13801 0.22820 1.17431 0.81417 0.72981 0.76507 0.92810 0.96205 0.76108 0.19368 0.23785 0.06712 0.52094 0.27490 0.51368 0.25406 0.51452 0.27682 0.52040 0.29057 0.52068 0.24309 0.52079 0.24423 0.52012 0.28779 0.51150 0.24842 0.51034 0.25146 0.51098 0.19591 0.51564 0.21420 -2.2324 0.4209 -0.1255 2.2752 -58.2140 -63.1937 -61.2746 -4.2472 -7.0706 -0.0152 2.6801 -2.2996 -0.3805 -4.2472 -7.0706 -0.0152 -88.4395 -2.8834 -22.0270 -22.5284 -9.3108 -23.3821 -20.2021 -4.2615 -7.7052 0.8564 -1698.3973 -353.7130 -235.2900 -30.4733 -109.7576 -31.1513 -15.2050 -51.9050 -6.4040 -327.9724 -317.3639 -99.6849 -7.7239 -20.3840 -6.8762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:5,8,9,6,7,4,1,2,3/E:(4,5)(8,9)/rA:20ClOOCCCCCCHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s1s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.589608 0.000000 3.977560 2.424081 0.000000 3.334087 1.462870 1.467023 0.000000 5.973756 2.481761 2.476631 2.865207 0.000000 5.514215 1.481432 2.874952 2.413170 1.541909 0.000000 4.993991 2.879500 1.479941 2.416010 1.541834 2.510651 0.000000 2.832407 2.407981 2.415832 1.523497 4.247685 3.740338 3.745136 0.000000 1.902996 3.794548 2.941833 2.545942 5.226309 4.956174 4.312805 1.525721 0.000000 2.918383 2.109315 2.105497 1.116559 3.216653 2.642206 2.637109 2.208289 2.833916 0.000000 6.528354 2.765879 2.758929 3.295174 1.104362 2.175709 2.175306 4.435705 5.484688 3.930922 0.000000 6.795636 3.441066 3.437054 3.853350 1.107648 2.187133 2.187256 5.296821 6.216406 3.999954 1.794615 0.000000 5.291298 2.125071 3.301170 2.687510 2.192354 1.113280 2.802406 4.076855 5.130074 2.428997 3.100410 2.506405 0.000000 6.433910 2.066563 3.851395 3.333096 2.210328 1.101004 3.489293 4.473775 5.821580 3.630969 2.503955 2.601299 1.804399 0.000000 5.646862 3.857532 2.066489 3.337235 2.210798 3.489768 1.101128 4.481507 4.850142 3.624564 2.504495 2.601526 3.841774 4.367184 0.000000 4.714156 3.301498 2.123939 2.686821 2.193470 2.802088 1.113135 4.077801 4.474855 2.419549 3.100989 2.509255 2.634123 3.841912 1.804521 0.000000 2.979849 2.589955 3.370458 2.149584 4.832867 3.989367 4.552326 1.103224 2.180221 2.568540 5.066662 5.842603 4.220411 4.562661 5.402655 4.777347 0.000000 3.807342 2.637159 2.611474 2.135582 4.340343 4.001369 3.984967 1.107680 2.148707 3.094849 4.245675 5.442800 4.593639 4.595716 4.571957 4.575416 1.786629 0.000000 2.433875 4.118244 2.569448 2.753733 5.026600 5.084231 3.887526 2.189185 1.098825 3.066929 5.257815 5.968440 5.294880 6.030876 4.207342 4.091317 3.101949 2.574181 0.000000 2.425742 4.597060 3.909321 3.506847 6.189692 5.876685 5.334798 2.191760 1.099192 3.866093 6.339332 7.216134 6.110434 6.660214 5.813701 5.560418 2.562330 2.490088 1.816150 0.000000 2.7956389 0.6706296 0.6356127 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 15797 LenC2= 3079 LenP2D= 10732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.38D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -844.995720859264 -845.038152503745 -0.042431644481 -845.137488442532 -0.099335938787 -845.139852681899 -0.002364239367 -845.144376769257 -0.004524087357 -845.144410403966 -0.000033634709 -845.144422078243 -0.000011674277 -845.144448671214 -0.000026592970 -845.144448648187 0.000000023026 -845.144448875105 -0.000000226918 -845.144448940282 -0.000000065177 -845.144448943605 -0.000000003323 -845.144448943780 -0.000000000175 -845.144448943787 -0.000000000007 -845.144448943791 -0.000000000004 -845.144448944 15 8.426964851144e+02 -3.123860460063e+03 8.710390705034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27400453. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.78303551e-01 1.65604780e-01 -4.93839535e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013781878 0.008611448 0.040145011 0.009178710 -0.023393005 -0.015361956 0.016801570 0.006565739 -0.020196753 0.018560752 -0.008846764 -0.003907128 -0.006238289 0.001136575 -0.002694503 -0.019800689 0.002418094 0.007122756 -0.016873554 0.011957271 0.005472634 0.003887833 -0.001507534 -0.002428475 -0.009385029 -0.006551811 -0.036031819 0.000658942 0.004978668 0.013190453 -0.002447292 -0.000609511 -0.005346871 -0.006258211 0.002869867 0.003976512 0.000703614 0.003100466 0.011973051 -0.001076071 -0.005925129 -0.001347271 0.001903056 0.004500260 -0.003829192 0.000515906 0.002207701 0.011797359 -0.000364851 -0.003250416 0.004956238 -0.003766122 0.001174926 -0.005443094 -0.003705348 0.003517186 -0.000269665 0.003923196 -0.002954030 -0.001777287 0.040145011 0.010898431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.155741393224 -845.155764672659 -0.000023279435 -845.155762752712 0.000001919947 -845.155766234429 -0.000003481716 -845.155766312247 -0.000000077818 -845.155766317540 -0.000000005293 -845.155766318970 -0.000000001430 -845.155766318994 -0.000000000025 -845.155766319002 -0.000000000007 -845.155766319008 -0.000000000006 -845.155766319 10 8.420083858279e+02 -3.096531575409e+03 8.579044754375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27398908. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -100.678573 -18.770583 -18.769880 -9.995340 -9.952595 -9.952470 -9.951866 -9.910018 -9.908766 -9.157305 -6.982809 -6.969654 -6.969349 -0.972685 -0.909604 -0.768701 -0.730011 -0.682624 -0.617879 -0.605071 -0.544134 -0.522704 -0.454653 -0.446509 -0.441394 -0.409536 -0.397904 -0.393390 -0.383164 -0.357336 -0.345936 -0.336232 -0.320941 -0.315765 -0.285540 -0.273448 -0.248680 -0.245072 -0.221932 -0.215812 -0.022489 0.048965 0.056894 0.087359 0.094039 0.107742 0.115760 0.122017 0.127038 0.143743 0.147705 0.160065 0.169880 0.176515 0.182896 0.197502 0.203111 0.208376 0.218564 0.233125 0.256288 0.273427 0.280355 0.289790 0.308002 0.318340 0.326554 0.338387 0.342690 0.358820 0.382522 0.387419 0.402602 0.421416 0.448098 0.469373 0.518596 0.525059 0.599386 0.675909 0.707050 0.737727 0.789135 0.815983 0.828067 0.867147 0.873677 0.890761 0.910624 0.937964 0.950304 0.978629 1.024159 1.027330 1.051467 1.079542 1.101513 1.119560 1.132872 1.161227 1.180974 1.205000 1.238710 1.309152 1.426045 1.722488 1.752900 5.912388 5.920516 5.938131 8.658704 22.420254 22.499633 22.548464 22.557813 22.634952 22.644013 41.527626 41.542441 217.529998 137.017160 29.117433 29.117248 15.960959 15.958392 15.959122 15.959098 15.955521 15.957062 21.398208 20.479985 20.497022 20.497508 2.313610 2.684993 2.091390 1.770129 2.034669 1.664950 1.857411 1.561168 1.357659 1.322511 1.224519 1.420904 1.219717 1.289517 1.261731 1.464667 1.435907 1.539334 1.575251 1.386204 1.412596 1.970291 2.097059 2.294010 2.305098 2.170646 2.403534 2.402293 2.018214 1.890145 1.226459 1.169746 1.195735 1.848011 1.286343 1.189536 1.456788 1.471930 1.751397 1.455426 1.364244 1.403636 1.476869 1.373768 1.543810 1.580460 1.690190 1.327933 1.270573 1.258658 1.475796 1.518528 2.089914 1.335595 2.208033 1.541391 2.070805 1.875389 1.543910 2.133280 2.222785 2.197990 2.029860 2.013801 2.087407 3.045824 2.726252 3.190405 3.181296 2.712461 2.772570 2.904303 2.893567 2.946020 2.763716 2.948723 3.128565 3.017768 3.002143 3.031580 2.807300 2.926761 2.579889 2.733869 2.655201 2.748400 2.765535 2.737639 2.793284 2.804121 2.974761 2.811955 5.294583 5.172761 16.521843 16.544650 16.545313 34.753776 57.402038 57.414145 57.396977 57.399825 57.378249 57.380108 105.844819 105.847844 561.696468 8.420083858279D+02 PT374.700S 2017-06-15T08:09:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O C C C C C C H H H H H H H H H H H -0.031719 -0.220608 -0.228538 0.059266 -0.399886 -0.334619 -0.324601 -0.425004 -0.633248 0.204163 0.232254 0.208661 0.189032 0.236235 0.234979 0.192090 0.240078 0.238200 0.293107 0.270157 0.00000 -9.95247 -9.95187 -9.91002 -9.90877 -9.15731 -6.98281 -6.96965 -6.96935 -0.97268 -0.90960 -0.76870 -0.73001 -0.68262 -0.61788 -0.60507 -0.54413 -0.52270 -0.45465 -0.44651 -0.44139 -0.40954 -0.39790 -0.39339 -0.38316 -0.35734 -0.34594 -0.33623 -0.32094 -0.31576 -0.28554 -0.27345 -0.24868 -0.24507 -0.22193 -0.21581 -0.02249 0.04897 0.05689 0.08736 0.09404 0.10774 0.11576 0.12202 0.12704 0.14374 0.14771 0.16006 0.16988 0.17651 0.18290 0.19750 0.20311 0.20838 0.21856 0.23312 0.25629 0.27343 0.28035 0.28979 0.30800 0.31834 0.32655 0.33839 0.34269 0.35882 0.38252 0.38742 0.40260 0.42142 0.44810 0.46937 0.51860 0.52506 0.59939 0.67591 0.70705 0.73773 0.78913 0.81598 0.82807 0.86715 0.87368 0.89076 0.91062 0.93796 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-0.24609 -0.56691 -0.43065 0.19059 -0.20655 -0.53975 1.77250 -0.21812 0.40632 0.48396 -0.02234 0.09941 -0.06136 0.50873 -0.00430 0.17295 -0.16760 -0.23324 0.68411 0.47172 -0.28285 0.91230 -0.50287 -0.83700 -1.03535 0.15699 -0.39510 -0.44770 -0.93068 -0.52063 -0.26258 -0.29499 0.56342 -0.12450 0.16388 0.47050 1.23747 0.04019 0.61739 0.52334 -0.99984 -0.09336 -0.37947 -0.53451 0.47887 0.43072 -0.60408 0.62212 1.01895 -1.96209 0.78548 0.47419 -1.11651 0.22164 -0.92853 0.76578 -0.11837 0.21950 0.06247 -0.16937 0.01350 0.07057 -0.01481 -0.13179 -0.07854 -0.04082 -0.04092 0.08027 0.04277 0.02511 -0.04005 -0.00168 1 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22405 0.97380 1.01268 1.07826 0.93140 1.80018 1.80268 1.78470 0.22810 0.22798 0.22921 0.88391 0.91517 0.68835 0.95152 0.99349 0.62408 1.13243 0.85930 0.94879 0.91365 0.98102 1.13827 1.28342 0.19593 0.36490 0.42698 1.13242 0.85933 0.94725 0.91307 1.10805 1.08901 1.20743 0.33315 0.27055 0.39639 1.17458 0.81404 0.76333 0.50436 0.82354 0.72180 0.92918 -0.00934 0.03310 0.17726 1.17427 0.81429 0.72784 0.59403 0.88450 0.86431 0.92560 0.13508 0.06428 0.19540 1.17443 0.81416 0.74568 0.60518 0.77554 0.90997 0.89223 0.10950 0.15503 0.13567 1.17443 0.81416 0.74624 0.60419 0.76154 0.89975 0.91646 0.06170 0.15076 0.17955 1.17424 0.81417 0.72843 0.61523 0.85680 0.90505 0.92604 0.03406 0.14035 0.21950 1.17447 0.81413 0.73435 0.77491 0.91114 0.96339 0.70344 0.17917 0.22577 0.09908 0.51220 0.28429 0.51023 0.25601 0.50886 0.28864 0.51279 0.29998 0.51687 0.24854 0.51694 0.24995 0.51273 0.29824 0.50723 0.24641 0.50458 0.25820 0.50757 0.20183 0.51222 0.21962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O C C C C C C H H H H H H H H H H H -0.093378 -0.244695 -0.256654 0.068156 -0.379599 -0.317388 -0.308780 -0.413879 -0.579843 0.203509 0.233762 0.202501 0.187230 0.234588 0.233110 0.189029 0.246356 0.237217 0.290600 0.268159 0.00000 -1.04794981e+00 2.47501978e-01 -1.20164016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6636 0.6291 -0.3054 2.7539 -59.4524 -63.0634 -61.5058 -3.9099 -8.2077 0.2932 1.8881 -1.7228 -0.1652 -3.9099 -8.2077 0.2932 -103.5291 4.0843 -23.5654 -24.7769 -5.8099 -27.0992 -22.9137 -2.3604 -8.3212 1.3407 -1840.8663 -347.8044 -255.7551 -6.1029 -139.6562 -9.5620 -7.5507 -69.9379 2.1089 -345.6061 -339.1827 -103.3587 -4.5539 -26.2238 -1.2310 0 -845.1557663 2.129E-9 1.809E-4 1.4037495,-1.2808929,-0.1228566,-2.9069076,-6.1021937,0.2179902 C01 [X(C6H11Cl1O2)] -1.0479498 0.247502 -0.120164 @ 0.000084694 0.000039725 0.000183201 0.000219764 0.000644800 0.000183416 -0.000225994 -0.000069145 0.000283402 -0.000585585 -0.000378979 -0.000216378 0.000100916 0.000024616 0.000285805 0.000206924 -0.000049176 -0.000148094 0.000196158 -0.000160914 -0.000150228 0.000182850 0.000229936 0.000180129 -0.000352021 -0.000132639 -0.000349970 0.000069873 -0.000012699 -0.000022389 -0.000013017 -0.000031160 -0.000086999 -0.000029100 -0.000033417 -0.000095514 -0.000014150 -0.000111574 -0.000005275 -0.000069965 0.000017851 0.000033728 -0.000118639 0.000043592 0.000052513 0.000020464 0.000073562 -0.000049453 0.000099223 -0.000098363 -0.000090710 0.000042149 -0.000041118 -0.000026003 0.000067324 0.000032822 0.000023570 0.000118133 0.000012281 0.000015248 139.51600000000002 AuxInfo=1/0/N:5,8,9,6,7,4,1,2,3/E:(4,5)(8,9)/rA:20ClOOCCCCCCHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s1s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000083318 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.51600000000002 0 1 AuxInfo=1/0/N:5,8,9,6,7,4,1,2,3/E:(4,5)(8,9)/rA:20ClOOCCCCCCHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s1s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12836.inp" -scrdir="/scratch/" chk=000083318-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 000083318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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| 0.000631 0.000186 0.023429 0.006475 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.247454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 551.4629898340 120 272 120 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:5,8,9,6,7,4,1,2,3/E:(4,5)(8,9)/rA:20ClOOCCCCCCHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s1s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.589608 0.000000 3.977560 2.424081 0.000000 3.334087 1.462870 1.467023 0.000000 5.973756 2.481760 2.476631 2.865207 0.000000 5.514214 1.481431 2.874952 2.413170 1.541909 0.000000 4.993990 2.879499 1.479940 2.416010 1.541835 2.510651 0.000000 2.832407 2.407980 2.415831 1.523496 4.247684 3.740337 3.745135 0.000000 1.902996 3.794548 2.941833 2.545942 5.226309 4.956174 4.312805 1.525721 0.000000 2.918383 2.109315 2.105497 1.116559 3.216652 2.642205 2.637108 2.208289 2.833916 0.000000 6.528354 2.765880 2.758929 3.295174 1.104362 2.175709 2.175306 4.435705 5.484689 3.930922 0.000000 6.795637 3.441067 3.437054 3.853350 1.107648 2.187134 2.187257 5.296821 6.216406 3.999955 1.794615 0.000000 5.291299 2.125071 3.301171 2.687510 2.192353 1.113280 2.802406 4.076855 5.130074 2.428997 3.100410 2.506406 0.000000 6.433910 2.066562 3.851394 3.333096 2.210327 1.101005 3.489293 4.473774 5.821580 3.630968 2.503956 2.601300 1.804399 0.000000 5.646862 3.857532 2.066490 3.337235 2.210798 3.489767 1.101129 4.481507 4.850143 3.624564 2.504495 2.601526 3.841774 4.367184 0.000000 4.714156 3.301498 2.123939 2.686820 2.193471 2.802088 1.113135 4.077800 4.474855 2.419549 3.100989 2.509255 2.634123 3.841912 1.804521 0.000000 2.979849 2.589955 3.370457 2.149584 4.832867 3.989367 4.552325 1.103225 2.180221 2.568540 5.066662 5.842603 4.220411 4.562661 5.402655 4.777347 0.000000 3.807342 2.637159 2.611474 2.135582 4.340344 4.001369 3.984967 1.107680 2.148708 3.094849 4.245676 5.442801 4.593639 4.595716 4.571958 4.575416 1.786629 0.000000 2.433875 4.118244 2.569448 2.753733 5.026600 5.084230 3.887526 2.189185 1.098826 3.066930 5.257816 5.968440 5.294880 6.030876 4.207343 4.091317 3.101949 2.574181 0.000000 2.425742 4.597060 3.909321 3.506847 6.189692 5.876684 5.334798 2.191761 1.099192 3.866094 6.339332 7.216135 6.110434 6.660214 5.813701 5.560418 2.562330 2.490088 1.816150 0.000000 C6H11ClO2 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 0 139.51600000000002 AuxInfo=1/0/N:5,8,9,6,7,4,1,2,3/E:(4,5)(8,9)/rA:20ClOOCCCCCCHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s4;s1s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.7956402 0.6706296 0.6356128 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 15797 LenC2= 3079 LenP2D= 10732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.38D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -845.017111315802 -845.050926968882 -0.033815653080 -845.146145262190 -0.095218293308 -845.149680854556 -0.003535592366 -845.155664165367 -0.005983310812 -845.155749160766 -0.000084995398 -845.155763662971 -0.000014502205 -845.155764279860 -0.000000616889 -845.155788988836 -0.000024708976 -845.155789130503 -0.000000141667 -845.155789095121 0.000000035382 -845.155789156166 -0.000000061045 -845.155789157371 -0.000000001206 -845.155789157452 -0.000000000081 -845.155789157464 -0.000000000011 -845.155789157470 -0.000000000006 -845.155789157 16 8.420082551372e+02 -3.096531339072e+03 8.579043049436e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27399108. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27393743. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.08D-15 1.59D-09 XBig12= 7.35D+01 2.33D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 1.15D+01 7.54D-01. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 4.69D-02 3.39D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 8.43D-06 3.64D-04. 31 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 3.71D-10 3.20D-06. 3 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 2.72D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.894 0.518 68.258 1.499 -1.555 72.659 121.610 -0.685 108.480 8.371 -4.460 128.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT496.200S 2017-06-15T08:13:14.000+02:00 -100.67858 -18.77059 -18.76988 -9.99535 -9.95260 -9.95248 -9.95186 -9.91002 -9.90876 -9.15731 -6.98282 -6.96966 -6.96936 -0.97269 -0.90961 -0.76870 -0.73001 -0.68263 -0.61788 -0.60507 -0.54414 -0.52271 -0.45466 -0.44652 -0.44140 -0.40953 -0.39790 -0.39339 -0.38316 -0.35734 -0.34594 -0.33623 -0.32094 -0.31577 -0.28554 -0.27345 -0.24868 -0.24508 -0.22194 -0.21581 -0.02249 0.04897 0.05689 0.08736 0.09404 0.10774 0.11576 0.12201 0.12704 0.14374 0.14771 0.16007 0.16988 0.17652 0.18289 0.19750 0.20311 0.20838 0.21856 0.23312 0.25629 0.27342 0.28035 0.28979 0.30800 0.31834 0.32658 0.33839 0.34269 0.35881 0.38251 0.38744 0.40261 0.42141 0.44811 0.46939 0.51861 0.52504 0.59932 0.67588 0.70701 0.73765 0.78913 0.81597 0.82807 0.86713 0.87367 0.89076 0.91062 0.93796 0.95029 0.97863 1.02415 1.02733 1.05146 1.07954 1.10152 1.11956 1.13287 1.16124 1.18098 1.20500 1.23871 1.30914 1.42605 1.72248 1.75292 5.91237 5.92046 5.93812 8.65869 22.42025 22.49963 22.54847 22.55781 22.63495 22.64401 41.52762 41.54244 217.52999 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 Cl O O C C C C C C H H H H H H H H H H H -0.093409 -0.244716 -0.256680 0.068209 -0.379282 -0.317471 -0.308956 -0.413981 -0.579783 0.203503 0.233689 0.202455 0.187245 0.234584 0.233127 0.189072 0.246378 0.237249 0.290602 0.268165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C C C C -0.093409 -0.244716 -0.256680 0.271712 0.056862 0.104357 0.113243 0.069645 -0.021016 0.00000 1.05402872e+00 2.49203823e-01 2.81480202e-02 8.98940145e+01 5.17658843e-01 6.82579524e+01 1.49856489e+00 -1.55529548e+00 7.26585925e+01 -5.6829 -0.0026 -0.0024 -0.0019 16.0140 24.7717 54.8704 72.3255 156.6691 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 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 54.3733 72.2665 156.6616 177.6555 250.8999 284.5722 331.0973 410.2902 443.1154 475.8496 510.4837 594.1239 600.4912 758.8260 837.1841 842.2079 883.3136 902.7727 921.5845 960.5523 980.2054 1031.1768 1050.2735 1064.6742 1117.0111 1135.0579 1155.3756 1195.9448 1214.4479 1224.1054 1263.1336 1295.1563 1316.3249 1327.4711 1342.5779 1360.1061 1363.0487 1392.4256 1433.1550 1438.3321 1447.1058 1457.8860 1470.0742 2916.4884 2938.3649 2945.2280 2999.3152 3007.5888 3068.8267 3071.4067 3086.8980 3089.6919 3094.9576 3156.2823 4.9664 5.3512 4.2350 2.8399 2.8715 2.6043 1.7775 3.4605 4.5012 3.3163 2.6411 3.4898 3.1429 2.4592 3.2156 2.2120 1.7358 2.5985 2.5758 2.7587 2.0804 2.0566 2.1786 3.4982 2.3175 1.5068 1.3596 1.2071 1.3464 1.3629 1.1518 1.1962 1.2166 1.2151 1.4163 1.2141 1.2792 1.8071 1.0890 1.0935 1.0972 1.0863 1.0997 1.0835 1.0692 1.0691 1.0617 1.0628 1.0595 1.0994 1.0959 1.0948 1.0981 1.1114 0.0087 0.0165 0.0612 0.0528 0.1065 0.1243 0.1148 0.3432 0.5207 0.4424 0.4055 0.7258 0.6677 0.8343 1.3279 0.9244 0.7980 1.2477 1.2889 1.4997 1.1777 1.2884 1.4159 2.3363 1.7036 1.1438 1.0693 1.0172 1.1700 1.2033 1.0827 1.1822 1.2420 1.2615 1.5041 1.3233 1.4002 2.0643 1.3179 1.3328 1.3537 1.3604 1.4003 5.4302 5.4390 5.4638 5.6275 5.6641 5.8788 6.1108 6.1525 6.1574 6.1974 6.5236 1.4501 4.5553 3.4645 5.1521 2.9939 3.0644 5.7663 13.5218 8.2065 6.0837 3.0511 3.6850 21.1806 11.6773 9.1998 42.6899 21.2506 7.6734 30.1734 59.3598 21.1916 19.0264 4.4810 128.8746 52.2167 3.1261 4.7002 1.3107 22.9269 0.7250 14.6235 14.9175 1.0464 6.2817 2.9396 5.6343 9.6259 17.1616 17.1168 12.4781 15.3687 5.5456 11.9788 35.3377 26.4303 108.2387 33.3181 8.8211 20.4399 27.6823 13.6080 36.4400 33.0876 8.9167 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.09 0.17 0.05 0.08 -0.04 0.11 -0.14 -0.03 -0.14 -0.01 -0.13 -0.04 -0.07 0.10 0.00 0.07 -0.02 0.12 -0.17 0.00 -0.16 0.00 -0.16 -0.05 0.02 -0.13 0.05 0.02 -0.25 -0.08 -0.09 0.25 0.03 -0.09 0.11 -0.02 0.11 -0.17 0.08 0.15 0.05 0.25 -0.28 0.09 -0.25 -0.16 -0.14 -0.20 -0.03 -0.12 -0.12 0.01 -0.24 -0.07 0.05 -0.19 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