Gaussian 09 GINC-KIMIK2068 CBGUSER 000297699 EM64L-G09RevD.01 21-Apr-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 211.0010999999999 0 1 AuxInfo=1/0/N:13,11,10,7,12,6,5,8,9,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,12.1/rA:19ClClOO1CC3CC3C3C3C3C3C3HHHHHH/rB:;;;s1;;s3s5;s3s6;s4s5s6;s6;s8;s2s10;s11s12;s5;s7;s7;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21779.inp" -scrdir="/scratch/" chk=000297699.chk nprocshared=4 mem=3GB #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 000297699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 13 5 12 7 8 9 7 9 14 8 9 10 15 16 11 12 17 13 18 13 19 1.7764 1.7197 1.457 1.3685 1.2056 1.5185 1.5412 1.1189 1.4074 1.4716 1.4089 1.1098 1.1076 1.4132 1.3891 1.0958 1.386 1.0894 1.4097 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 7 7 9 8 8 9 3 3 3 5 5 15 3 3 6 4 4 5 6 6 12 8 8 13 2 2 10 11 11 12 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 7 9 14 9 14 14 9 10 10 5 15 16 15 16 16 6 11 11 5 6 6 12 17 17 13 18 18 10 13 13 12 19 19 117.1781 109.4541 106.326 107.9444 111.54 111.2416 110.1481 120.8302 118.6202 120.5132 112.9355 101.1919 106.647 113.0631 111.9904 110.3521 123.6704 114.3657 121.9619 120.6036 125.7856 113.6067 119.1508 119.3591 121.4892 118.6321 119.4606 121.9072 119.3841 118.6197 121.9958 119.6176 120.5591 119.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 1 1 1 9 9 9 14 14 14 1 1 7 7 14 14 9 9 10 10 8 8 10 10 8 8 9 9 3 3 6 6 6 6 17 17 8 8 18 18 2 2 10 10 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 15 16 6 11 3 15 16 3 15 16 3 15 16 4 6 4 6 4 6 3 11 3 11 4 5 4 5 12 17 12 17 13 18 13 18 2 13 2 13 12 19 12 19 11 19 11 19 -40.3913 -161.5455 83.0378 12.1471 -168.3602 -64.8556 49.3009 174.7232 52.5268 166.6833 -67.8944 175.944 -69.8994 55.5229 -97.2335 82.0705 143.5101 -37.186 19.474 -161.2221 3.3374 -176.118 -178.8468 1.6978 -170.3505 10.388 11.875 -167.3864 -1.0157 179.3269 176.8073 -2.8502 179.4545 -0.6375 -1.0431 178.8649 179.9668 -0.2765 -0.3833 179.3734 -0.2803 179.9736 179.8141 0.0679 -179.2975 0.4505 0.944 -179.3079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 114 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 19 19 19 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= 4851 NPrTT= 24160 LenC2= 4400 LenP2D= 14962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.31D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00621 0.00997 0.01688 0.01755 0.01986 0.02029 0.02046 0.02102 0.02107 0.02133 0.02177 0.03067 0.03622 0.04723 0.05883 0.06808 0.09873 0.11631 0.11885 0.15093 0.15524 0.16001 0.16010 0.17974 0.20496 0.22180 0.22863 0.24226 0.24567 0.24998 0.25035 0.25665 0.28960 0.29516 0.30671 0.31876 0.32671 0.32909 0.34169 0.34454 0.34752 0.34902 0.37107 0.39616 0.41135 0.43661 0.44769 0.46377 0.48640 0.50248 0.90019 RFO step: Lambda=-3.17977717D-06. 1 2 3 0.00131335 0.00000191 0.00000000 0.00001039 0.00001031 0.00001031 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 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 3.59380 3.44308 2.79104 2.63864 2.38784 2.88098 2.90214 2.07975 2.69887 2.79744 2.68877 2.07867 2.10038 2.67398 2.63860 2.06771 2.65590 2.06610 2.67872 2.06703 2.02302 1.91818 1.87151 1.82964 1.95554 1.95183 1.93120 2.10936 2.08184 2.09116 1.97948 1.83303 1.88482 1.95755 1.89366 1.91319 2.14938 2.03127 2.10253 2.11437 2.16761 2.00111 2.08327 2.06599 2.13378 2.09000 2.08036 2.11277 2.08950 2.07157 2.12210 2.08621 2.09934 2.09761 -0.74130 -2.88470 1.35793 0.24488 -2.89673 -1.16636 0.90670 3.02261 0.91248 2.98553 -1.18173 3.09232 -1.11781 0.99811 -1.61330 1.51407 2.56378 -0.59204 0.37258 -2.78324 0.07548 -3.06609 -3.10987 0.03175 -3.03962 0.11669 0.14596 -2.98091 -0.01913 3.14012 3.07917 -0.04477 3.12094 -0.00889 -0.02068 3.13268 -3.13878 -0.00433 -0.01556 3.11889 -0.00288 -3.13603 3.12672 -0.00644 -3.13308 0.00009 0.01559 -3.13443 0.00037 -0.00053 0.00009 0.00003 -0.00102 -0.00003 0.00001 -0.00014 -0.00003 0.00024 0.00015 -0.00002 -0.00006 0.00009 0.00012 -0.00002 0.00012 -0.00001 0.00017 0.00000 0.00016 -0.00003 -0.00017 0.00005 0.00019 -0.00001 -0.00006 0.00004 -0.00004 0.00000 -0.00017 0.00011 0.00004 -0.00002 0.00008 -0.00004 -0.00008 -0.00002 0.00009 0.00012 -0.00001 -0.00011 0.00005 0.00004 -0.00008 -0.00007 -0.00004 0.00011 0.00002 0.00006 -0.00008 0.00005 0.00003 -0.00008 0.00002 0.00006 0.00003 0.00011 0.00007 0.00004 0.00006 0.00004 -0.00006 -0.00005 -0.00006 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00006 -0.00008 -0.00006 -0.00002 -0.00005 -0.00001 -0.00006 -0.00004 -0.00007 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00075 -0.00141 -0.00039 -0.00033 -0.00091 -0.00022 -0.00032 0.00027 -0.00040 -0.00015 -0.00007 0.00021 -0.00002 -0.00003 -0.00017 -0.00002 -0.00017 -0.00010 -0.00018 -0.00007 0.00040 -0.00046 -0.00080 0.00003 0.00039 0.00030 0.00048 -0.00002 -0.00020 0.00023 -0.00047 -0.00055 -0.00015 0.00020 0.00085 0.00007 -0.00013 -0.00030 0.00043 0.00008 0.00008 0.00000 -0.00015 0.00021 -0.00006 -0.00028 0.00006 0.00022 -0.00019 -0.00011 0.00030 -0.00011 0.00014 -0.00004 -0.00038 0.00003 0.00029 0.00110 0.00068 0.00071 -0.00019 0.00060 -0.00035 -0.00125 -0.00046 0.00078 -0.00012 0.00067 0.00020 -0.00053 0.00106 0.00033 0.00005 -0.00068 -0.00077 -0.00034 -0.00052 -0.00009 -0.00077 -0.00002 -0.00102 -0.00026 0.00007 -0.00011 0.00032 0.00013 0.00050 0.00011 0.00010 -0.00029 -0.00021 -0.00006 -0.00001 0.00014 -0.00009 -0.00016 0.00031 0.00024 0.00022 0.00029 0.00007 0.00014 0.00197 -0.00078 0.00049 0.00026 -0.00048 0.00002 0.00015 -0.00067 0.00017 0.00077 0.00036 -0.00025 -0.00017 0.00020 0.00035 -0.00003 0.00036 0.00004 0.00051 0.00006 0.00023 -0.00060 -0.00130 -0.00021 0.00109 0.00086 -0.00003 0.00029 -0.00006 -0.00018 -0.00034 0.00105 0.00043 -0.00066 -0.00002 -0.00043 -0.00022 0.00012 0.00011 0.00039 -0.00014 -0.00025 0.00026 0.00014 -0.00041 -0.00014 -0.00035 0.00049 0.00017 0.00027 -0.00044 0.00029 0.00012 -0.00041 -0.00075 -0.00045 -0.00068 0.00266 0.00230 0.00004 0.00069 -0.00028 -0.00130 -0.00065 -0.00162 0.00016 0.00081 -0.00016 0.00098 0.00083 0.00192 0.00178 0.00000 -0.00015 -0.00193 -0.00156 -0.00080 -0.00043 -0.00073 -0.00059 -0.00187 -0.00172 0.00013 0.00015 0.00125 0.00128 0.00077 0.00058 0.00042 0.00023 0.00004 0.00019 0.00002 0.00017 -0.00011 -0.00008 0.00008 0.00011 -0.00005 -0.00008 -0.00020 -0.00023 0.00122 -0.00218 0.00009 -0.00008 -0.00139 -0.00020 -0.00016 -0.00040 -0.00024 0.00063 0.00028 -0.00004 -0.00019 0.00017 0.00018 -0.00005 0.00018 -0.00006 0.00033 -0.00002 0.00062 -0.00107 -0.00210 -0.00017 0.00148 0.00114 0.00043 0.00027 -0.00026 0.00004 -0.00081 0.00050 0.00029 -0.00046 0.00083 -0.00036 -0.00036 -0.00018 0.00054 0.00041 -0.00013 -0.00029 0.00011 0.00035 -0.00046 -0.00042 -0.00028 0.00070 -0.00002 0.00017 -0.00015 0.00018 0.00026 -0.00045 -0.00112 -0.00042 -0.00039 0.00375 0.00298 0.00074 0.00050 0.00032 -0.00165 -0.00190 -0.00208 0.00094 0.00069 0.00051 0.00118 0.00030 0.00299 0.00211 0.00004 -0.00083 -0.00271 -0.00190 -0.00133 -0.00052 -0.00151 -0.00060 -0.00289 -0.00198 0.00020 0.00004 0.00157 0.00140 0.00127 0.00069 0.00052 -0.00006 -0.00018 0.00013 0.00001 0.00031 -0.00020 -0.00023 0.00039 0.00035 0.00017 0.00021 -0.00013 -0.00009 3.59502 3.44090 2.79113 2.63856 2.38645 2.88077 2.90198 2.07935 2.69864 2.79807 2.68905 2.07862 2.10020 2.67415 2.63878 2.06765 2.65609 2.06604 2.67905 2.06702 2.02363 1.91711 1.86941 1.82947 1.95701 1.95297 1.93163 2.10963 2.08158 2.09120 1.97866 1.83354 1.88512 1.95709 1.89449 1.91283 2.14902 2.03109 2.10307 2.11478 2.16748 2.00082 2.08339 2.06634 2.13332 2.08958 2.08008 2.11347 2.08948 2.07174 2.12195 2.08639 2.09960 2.09716 -0.74243 -2.88512 1.35754 0.24864 -2.89375 -1.16561 0.90719 3.02293 0.91082 2.98363 -1.18381 3.09326 -1.11712 0.99862 -1.61211 1.51438 2.56676 -0.58993 0.37262 -2.78407 0.07278 -3.06798 -3.11119 0.03123 -3.04113 0.11609 0.14308 -2.98290 -0.01893 3.14015 3.08074 -0.04337 3.12221 -0.00819 -0.02016 3.13262 -3.13896 -0.00420 -0.01555 3.11920 -0.00308 -3.13627 3.12711 -0.00609 -3.13291 0.00030 0.01546 -3.13452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001025 0.000139 0.006361 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.352403e-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 3 3 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 13 5 12 7 8 9 7 9 14 8 9 10 15 16 11 12 17 13 18 13 19 1.9018 1.822 1.477 1.3963 1.2636 1.5245 1.5357 1.1006 1.4282 1.4803 1.4228 1.1 1.1115 1.415 1.3963 1.0942 1.4054 1.0933 1.4175 1.0938 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 1 1 1 7 7 9 8 8 9 3 3 3 5 5 15 3 3 6 4 4 5 6 6 12 8 8 13 2 2 10 11 11 12 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 7 9 14 9 14 14 9 10 10 5 15 16 15 16 16 6 11 11 5 6 6 12 17 17 13 18 18 10 13 13 12 19 19 115.9104 109.9035 107.2293 104.8306 112.0441 111.8318 110.6498 120.8573 119.2809 119.8144 113.4156 105.025 107.9925 112.1592 108.4985 109.6175 123.1506 116.3831 120.4663 121.1447 124.1948 114.6551 119.3626 118.3726 122.2567 119.748 119.196 121.0526 119.7193 118.6922 121.5873 119.5309 120.2833 120.184 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 8 8 7 7 1 1 1 9 9 9 14 14 14 1 1 7 7 14 14 9 9 10 10 8 8 10 10 8 8 9 9 3 3 6 6 6 6 17 17 8 8 18 18 2 2 10 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 7 7 7 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 15 16 6 11 3 15 16 3 15 16 3 15 16 4 6 4 6 4 6 3 11 3 11 4 5 4 5 12 17 12 17 13 18 13 18 2 13 2 13 12 19 12 19 11 19 11 -42.4735 -165.2813 77.8034 14.0309 -165.9705 -66.8274 51.9499 173.1831 52.2812 171.0585 -67.7083 177.1768 -64.0459 57.1873 -92.435 86.7501 146.8935 -33.9214 21.3471 -159.4678 4.3249 -175.6737 -178.1822 1.8192 -174.1573 6.6859 8.363 -170.7937 -1.0961 179.9154 176.4234 -2.5651 178.8164 -0.5091 -1.1848 179.4896 -179.8389 -0.2484 -0.8913 178.6992 -0.1649 -179.6815 179.1478 -0.3688 -179.5122 0.0049 0.8933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22403 0.97409 1.01152 1.08492 0.92736 1.80234 1.80316 1.78292 0.22742 0.22707 0.22884 0.91757 0.93113 0.67276 0.94071 0.94836 0.50721 0.74381 1.22405 0.97433 1.00990 1.08759 0.92477 1.78745 1.79936 1.80226 0.22798 0.22710 0.22757 0.73551 0.88590 0.91507 0.60905 0.85875 0.95798 1.13229 0.85936 0.94568 0.89230 0.99804 1.18387 1.26931 0.15216 0.36416 0.42131 1.13246 0.85919 0.97606 0.84203 1.34845 1.09220 0.96203 0.42870 0.18745 0.32177 1.17435 0.81391 0.72005 0.80993 0.93729 0.92211 0.75874 0.25481 0.15085 0.07054 1.17422 0.81389 0.74897 0.39618 0.91874 0.90354 0.83994 -0.04641 -0.21433 0.25129 1.17440 0.81412 0.74794 0.60522 0.79031 0.87580 0.93033 0.10304 0.09941 0.16504 1.17439 0.81380 0.77665 0.31383 0.82760 0.92164 0.80917 -0.04373 0.00615 0.16857 1.17450 0.81380 0.78791 0.27025 0.92759 0.87879 0.71072 0.02393 0.06297 0.16433 1.17434 0.81396 0.75042 0.56106 0.90354 0.96475 0.75997 0.01906 0.19283 0.19008 1.17431 0.81406 0.75185 0.53365 0.90476 0.95045 0.78886 0.02241 0.17495 0.22993 1.17433 0.81400 0.74858 0.62358 0.83563 0.92353 0.85335 -0.03461 -0.00329 0.24996 1.17439 0.81404 0.75704 0.51394 0.94918 0.90982 0.75822 0.12434 -0.04822 0.21701 0.49868 0.17508 0.50728 0.23611 0.50989 0.25670 0.50594 0.20048 0.51099 0.22060 0.51173 0.22685 -0.9109 -3.0688 -1.5679 3.5645 -84.2695 -92.3895 -88.7716 0.0632 5.9207 1.6628 4.2074 -3.9127 -0.2947 0.0632 5.9207 1.6628 -56.3779 -44.5546 -31.2204 11.4687 -29.2510 -24.7422 -14.4409 -8.5225 -2.2113 -6.2858 -2919.9693 -857.9963 -320.8176 -98.0935 57.9918 -61.1883 0.1308 2.8268 -6.5273 -609.6611 -552.1925 -202.4709 -6.8715 0.7918 -19.5079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0010999999999 AuxInfo=1/0/N:13,11,10,7,12,6,5,8,9,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,12.1/rA:19ClClOO1CC3CC3C3C3C3C3C3HHHHHH/rB:;;;s1;;s3s5;s3s6;s4s5s6;s6;s8;s2s10;s11s12;s5;s7;s7;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.185402 0.000000 3.276995 6.021965 0.000000 3.494641 5.503767 4.211748 0.000000 1.901757 6.623696 2.509038 2.441822 0.000000 3.494587 4.116935 2.484026 2.427055 2.539030 0.000000 2.813361 6.848469 1.476954 3.654087 1.524548 2.842520 0.000000 3.651508 4.628073 1.396309 3.699850 2.862614 1.428181 2.435851 0.000000 2.775853 5.298407 2.954199 1.263590 1.535748 1.480341 2.537766 2.529795 0.000000 4.634144 2.791365 3.761050 2.908813 3.856647 1.422835 4.255348 2.460060 2.512036 0.000000 4.840243 4.107181 2.389119 4.891783 4.269387 2.468046 3.710899 1.415007 3.825163 2.841880 0.000000 5.597338 1.822001 4.200858 4.302371 4.962330 2.433589 5.062074 2.806241 3.786286 1.396285 2.438966 0.000000 5.696404 2.794458 3.684311 5.134846 5.145046 2.836634 4.862550 2.439478 4.315447 2.456101 1.405443 1.417519 0.000000 2.428860 7.464959 3.464212 2.607384 1.100557 3.453174 2.187099 3.900158 2.182166 4.673596 5.314486 5.877425 6.160105 0.000000 2.946467 7.845978 2.057594 4.559926 2.190720 3.871636 1.099982 3.303734 3.501229 5.291072 4.445614 6.039551 5.707468 2.585931 0.000000 3.798056 6.957296 2.104977 3.785734 2.152879 3.124763 1.111476 2.835641 2.831810 4.425911 4.022295 5.232061 5.087046 2.493119 1.807289 0.000000 4.976629 2.957492 4.645154 2.584525 4.205642 2.168255 4.889500 3.442928 2.698511 1.094183 3.935783 2.185784 3.458574 4.842010 5.936682 5.006047 0.000000 5.327732 4.975178 2.585878 5.839365 4.868616 3.452252 4.035124 2.169549 4.696325 3.935112 1.093333 3.439109 2.180801 5.904079 4.555714 4.362479 5.028920 0.000000 6.676741 2.916216 4.560600 6.207317 6.207090 3.930388 5.832584 3.434145 5.408950 3.441169 2.173060 2.182878 1.093828 7.233158 6.614764 6.039105 4.358700 2.521022 0.000000 1.2034875 0.3560882 0.3107110 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 24160 LenC2= 4387 LenP2D= 14828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.77D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1416.11058614623 -1416.07377856690 0.036807579330 -1416.21647908260 -0.142700515699 -1416.26600821679 -0.049529134187 -1416.30008394410 -0.034075727314 -1416.30174423929 -0.001660295191 -1416.30206015159 -0.000315912302 -1416.30209725001 -0.000037098419 -1416.30210029387 -0.000003043860 -1416.30221188664 -0.000111592768 -1416.30221154516 0.000000341481 -1416.30221203020 -0.000000485040 -1416.30221225278 -0.000000222578 -1416.30221229972 -0.000000046941 -1416.30221230149 -0.000000001773 -1416.30221230166 -0.000000000170 -1416.30221230163 0.000000000033 -1416.30221230163 0.000000000002 -1416.30221230 18 1.412252352150e+03 -5.253142513771e+03 1.470420635750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58391663e-01 -1.20737361e+00 -6.16852977e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.012043926 -0.001722487 0.047178436 0.043180608 0.021910546 0.005485415 -0.005041327 -0.012224574 0.002340719 0.000176275 0.082832325 -0.014771488 -0.004725638 0.004873926 -0.039161180 0.001362080 0.004228308 -0.000158045 -0.009241995 -0.012739428 -0.003466287 0.007928364 -0.011198532 0.002875258 -0.004625852 -0.071380025 0.006342105 0.000325445 0.006138910 -0.001363712 -0.005307385 -0.000844295 -0.000352217 -0.023875437 -0.010481537 -0.003258349 0.008647342 -0.003415439 0.001866229 0.009544447 -0.004936133 0.003185223 -0.002334465 0.008191136 -0.005321468 -0.003240291 0.003877443 -0.001387436 -0.000736381 -0.000965582 0.000305660 -0.000831669 -0.002058771 -0.000365989 0.000839805 -0.000085794 0.000027126 0.082832325 0.018886137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1416.31959194803 -1416.31969043925 -0.000098491214 -1416.31966084099 0.000029598263 -1416.31969851849 -0.000037677502 -1416.31970035132 -0.000001832836 -1416.31977292655 -0.000072575225 -1416.31977304867 -0.000000122121 -1416.31977286598 0.000000182689 -1416.31977321545 -0.000000349463 -1416.31977322829 -0.000000012844 -1416.31977323011 -0.000000001825 -1416.31977323014 -0.000000000024 -1416.31977323017 -0.000000000035 -1416.31977323018 -0.000000000004 -1416.31977323 14 1.411414043577e+03 -5.209277908499e+03 1.449005158252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 V V V V V V V V V V V V V V -100.714359 -100.709020 -18.830612 -18.780321 -10.018705 -10.004642 -9.997739 -9.993977 -9.984395 -9.950661 -9.949333 -9.943179 -9.940223 -9.193305 -9.187438 -7.019228 -7.013645 -7.005237 -7.004927 -6.999535 -6.999106 -1.011865 -0.974811 -0.830261 -0.803447 -0.781934 -0.733097 -0.714536 -0.693046 -0.622929 -0.610505 -0.570205 -0.511850 -0.509508 -0.478033 -0.470749 -0.442915 -0.425615 -0.424701 -0.413492 -0.400675 -0.388468 -0.382880 -0.363075 -0.361167 -0.344671 -0.332430 -0.316219 -0.283315 -0.280333 -0.276656 -0.272471 -0.262274 -0.228841 -0.222656 -0.128745 -0.064460 -0.062572 -0.027018 -0.010917 0.021366 0.069157 0.086115 0.095559 0.108159 0.125442 0.131565 0.133328 0.142144 0.159618 0.163374 0.186612 0.192618 0.211256 0.234808 0.242731 0.250022 0.265345 0.270782 0.280140 0.285287 0.295529 0.312815 0.317836 0.327898 0.341292 0.354700 0.361986 0.365465 0.370949 0.380961 0.391280 0.407773 0.413299 0.419471 0.446075 0.460957 0.471317 0.501139 0.513946 0.520996 0.571920 0.591301 0.600634 0.607573 0.624497 0.633814 0.663710 0.679633 0.698434 0.703337 0.744938 0.768641 0.773470 0.808296 0.822309 0.831156 0.849189 0.875544 0.906505 0.914868 0.929123 0.959448 0.988132 1.031025 1.060769 1.077042 1.098031 1.104345 1.138604 1.164219 1.184607 1.212204 1.296794 1.403546 1.647197 1.754457 5.864679 5.893236 5.896409 5.898085 5.900298 5.916714 8.670556 8.804924 22.242667 22.444857 22.490389 22.524566 22.558146 22.587759 22.638210 22.668274 22.746998 41.514951 41.529846 217.545511 217.707718 137.016890 137.017096 29.115833 29.117045 15.955566 15.955067 15.958032 15.956320 15.956216 15.952544 15.955087 15.953576 15.954053 21.398194 21.398679 20.478994 20.479544 20.497753 20.497751 20.497778 20.498399 2.493301 2.631672 1.808307 2.184579 2.374794 2.003994 2.066270 2.163520 1.778183 1.722142 1.617578 1.549143 1.719877 1.470896 1.328211 1.523578 1.377082 1.602665 1.317695 1.777145 1.441664 2.121609 1.785371 1.680264 1.746831 1.741305 2.129328 2.209223 2.400597 2.337223 2.252426 1.420818 2.383468 1.935847 2.008133 2.038542 1.696845 2.698080 2.054467 2.266294 1.449490 1.836228 1.650706 1.382031 1.812948 1.373294 1.449742 1.463370 1.454576 1.767251 1.594666 1.360352 2.086227 1.276432 1.688549 1.255940 1.497595 1.587718 1.592460 1.845440 1.387652 2.075285 1.474023 1.972487 1.684479 2.146762 1.632933 1.721761 2.107490 2.003158 2.188211 2.088152 2.176969 1.702808 2.382131 1.733198 1.882894 2.380158 2.329604 2.425497 3.051166 2.808617 2.375038 2.150618 3.179555 2.648081 2.643604 3.208510 3.003227 3.103414 2.750486 2.851659 2.722860 2.786284 2.752122 2.597559 2.810689 2.828611 2.858519 2.748060 3.030703 2.940050 2.990106 3.129318 3.108159 3.191819 3.025313 3.124909 2.963192 3.096656 2.687785 2.781904 2.743073 2.990578 5.167852 5.461105 16.518357 16.517410 16.524115 16.548935 16.548372 16.562593 34.766507 34.864575 57.410517 57.411920 57.406542 57.406015 57.402655 57.382462 57.395790 57.395866 57.383465 105.843564 105.842010 561.746686 561.930934 1.411414043577D+03 PT693.400S 2018-04-21T12:28:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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-0.02440 -0.27888 -0.09689 -0.07031 -0.08439 0.00945 -0.08314 0.02348 0.07441 -0.01771 -0.06342 0.02608 -0.04337 -0.00419 -0.05697 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22400 0.97444 1.01175 1.08650 0.93196 1.80135 1.80305 1.78245 0.22789 0.22745 0.22947 0.90036 0.92530 0.65918 0.95003 0.97077 0.56764 0.74384 1.22401 0.97469 1.01022 1.08958 0.92829 1.78625 1.79872 1.80246 0.22857 0.22754 0.22783 0.71364 0.87299 0.91428 0.64579 0.87841 0.97571 1.13235 0.85931 0.94929 0.90438 0.98847 1.17379 1.26168 0.17003 0.36641 0.42103 1.13257 0.85911 0.98012 0.86880 1.34825 1.05352 0.95405 0.44594 0.20981 0.33814 1.17448 0.81388 0.72339 0.82045 0.92768 0.91586 0.71675 0.20846 0.11582 0.11509 1.17427 0.81392 0.74873 0.42385 0.91078 0.89526 0.83036 -0.04560 -0.21517 0.25732 1.17441 0.81414 0.74740 0.61487 0.80930 0.86662 0.91564 0.11734 0.09644 0.14333 1.17444 0.81383 0.77481 0.33785 0.82107 0.90968 0.80339 -0.04625 0.01243 0.17096 1.17458 0.81385 0.78778 0.30448 0.91816 0.86298 0.69630 0.02196 0.05063 0.17344 1.17436 0.81397 0.75313 0.56553 0.89535 0.96971 0.75128 0.01464 0.18932 0.19078 1.17433 0.81409 0.75151 0.54334 0.89601 0.94909 0.78724 0.01830 0.17135 0.23435 1.17446 0.81400 0.74427 0.66653 0.80155 0.90420 0.84023 -0.03125 -0.03109 0.24715 1.17442 0.81407 0.75844 0.52731 0.94502 0.90562 0.75123 0.12640 -0.04778 0.21960 0.50418 0.17768 0.50979 0.22593 0.50694 0.26514 0.50464 0.19525 0.50899 0.22526 0.51023 0.22520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C C H H H H H H -0.017428 -0.042798 -0.226719 -0.190305 -0.531874 0.206283 -0.299489 0.227792 0.195836 -0.318084 -0.339593 -0.130059 -0.174331 0.318142 0.264277 0.227919 0.300115 0.265743 0.264572 0.00000 -3.28408948e-01 -1.34724995e+00 -7.80456494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8347 -3.4244 -1.9837 4.0445 -85.5888 -93.1534 -89.0476 -0.3234 7.1786 1.4461 3.6745 -3.8901 0.2157 -0.3234 7.1786 1.4461 -57.2845 -47.9387 -34.1899 13.4338 -33.1742 -29.0608 -14.7716 -8.9119 -4.0644 -6.4055 -3107.9011 -891.9382 -332.6996 -111.4588 95.0948 -74.7998 -3.0840 27.5314 -7.7686 -643.3172 -582.3282 -208.7967 -7.2545 11.6911 -24.0354 0 -1416.3197732 4.467E-9 2.899E-4 2.7318926,-2.8922269,0.1603343,-0.2404358,5.3371475,1.0751408 C01 [X(C9H6Cl2O2)] -0.3284089 -1.34725 -0.7804565 @ 0.000001518 -0.000000584 0.000374429 -0.000474250 -0.000240789 -0.000055434 0.000048772 0.000160682 0.000169827 0.000080524 -0.001003066 0.000203057 0.000028808 -0.000110667 -0.000669220 -0.000076177 -0.000247082 0.000143087 -0.000126537 -0.000102990 -0.000094495 0.000116319 0.000066121 -0.000037280 -0.000300178 0.001297545 -0.000188905 -0.000063409 0.000059260 -0.000026474 0.000056181 -0.000234768 -0.000033307 0.000728995 0.000420156 0.000069233 -0.000058410 -0.000092238 0.000014941 0.000112693 -0.000023682 0.000093565 -0.000033331 0.000072004 -0.000028979 -0.000051275 -0.000062200 0.000047183 0.000058196 -0.000017445 0.000011324 -0.000073095 0.000016546 0.000000143 0.000024655 0.000043196 0.000007306 211.0010999999999 AuxInfo=1/0/N:13,11,10,7,12,6,5,8,9,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,12.1/rA:19ClClOO1CC3CC3C3C3C3C3C3HHHHHH/rB:;;;s1;;s3s5;s3s6;s4s5s6;s6;s8;s2s10;s11s12;s5;s7;s7;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000297699 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.0010999999999 0 1 AuxInfo=1/0/N:13,11,10,7,12,6,5,8,9,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,12.1/rA:19ClClOO1CC3CC3C3C3C3C3C3HHHHHH/rB:;;;s1;;s3s5;s3s6;s4s5s6;s6;s8;s2s10;s11s12;s5;s7;s7;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22198.inp" -scrdir="/scratch/" chk=000297699-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001296 0.000294 0.011879 0.004163 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.217907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.5389560072 158 360 158 55 55 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0010999999999 AuxInfo=1/0/N:13,11,10,7,12,6,5,8,9,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,12.1/rA:19ClClOO1CC3CC3C3C3C3C3C3HHHHHH/rB:;;;s1;;s3s5;s3s6;s4s5s6;s6;s8;s2s10;s11s12;s5;s7;s7;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.185401 0.000000 3.276995 6.021965 0.000000 3.494640 5.503766 4.211748 0.000000 1.901757 6.623696 2.509038 2.441822 0.000000 3.494587 4.116936 2.484026 2.427055 2.539031 0.000000 2.813361 6.848468 1.476954 3.654087 1.524548 2.842519 0.000000 3.651508 4.628073 1.396309 3.699850 2.862615 1.428181 2.435851 0.000000 2.775853 5.298407 2.954198 1.263591 1.535748 1.480341 2.537765 2.529795 0.000000 4.634144 2.791364 3.761050 2.908813 3.856648 1.422836 4.255348 2.460060 2.512037 0.000000 4.840242 4.107181 2.389118 4.891783 4.269388 2.468046 3.710899 1.415007 3.825163 2.841880 0.000000 5.597339 1.822001 4.200858 4.302371 4.962331 2.433589 5.062074 2.806241 3.786286 1.396285 2.438965 0.000000 5.696404 2.794459 3.684310 5.134846 5.145046 2.836634 4.862549 2.439478 4.315447 2.456100 1.405443 1.417519 0.000000 2.428860 7.464959 3.464213 2.607384 1.100556 3.453174 2.187099 3.900159 2.182166 4.673596 5.314486 5.877426 6.160105 0.000000 2.946467 7.845978 2.057594 4.559926 2.190721 3.871636 1.099982 3.303734 3.501228 5.291072 4.445613 6.039550 5.707467 2.585932 0.000000 3.798056 6.957297 2.104976 3.785734 2.152879 3.124763 1.111475 2.835642 2.831810 4.425911 4.022295 5.232061 5.087046 2.493118 1.807288 0.000000 4.976629 2.957491 4.645154 2.584525 4.205642 2.168256 4.889500 3.442928 2.698512 1.094183 3.935782 2.185784 3.458573 4.842010 5.936682 5.006047 0.000000 5.327733 4.975178 2.585877 5.839364 4.868617 3.452251 4.035124 2.169548 4.696324 3.935111 1.093333 3.439109 2.180801 5.904079 4.555714 4.362479 5.028919 0.000000 6.676741 2.916217 4.560599 6.207317 6.207090 3.930388 5.832583 3.434145 5.408950 3.441169 2.173060 2.182877 1.093828 7.233158 6.614764 6.039106 4.358699 2.521022 0.000000 C9H6Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0010999999999 AuxInfo=1/0/N:13,11,10,7,12,6,5,8,9,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,12.1/rA:19ClClOO1CC3CC3C3C3C3C3C3HHHHHH/rB:;;;s1;;s3s5;s3s6;s4s5s6;s6;s8;s2s10;s11s12;s5;s7;s7;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.2034875 0.3560882 0.3107110 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= 4851 NPrTT= 24160 LenC2= 4387 LenP2D= 14828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.77D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1416.13495893842 -1415.78957668848 0.345382249938 -1416.16292012032 -0.373343431839 -1416.28838028289 -0.125460162568 -1416.31159854469 -0.023218261802 -1416.31866386532 -0.007065320633 -1416.31953339211 -0.000869526787 -1416.31964312196 -0.000109729850 -1416.31965677323 -0.000013651268 -1416.31965792758 -0.000001154357 -1416.31977246143 -0.000114533843 -1416.31977245570 0.000000005728 -1416.31977243609 0.000000019612 -1416.31977280854 -0.000000372448 -1416.31977285618 -0.000000047649 -1416.31977285887 -0.000000002682 -1416.31977285907 -0.000000000202 -1416.31977285910 -0.000000000028 -1416.31977285911 -0.000000000011 -1416.31977286 19 1.411414224768e+03 -5.209278464061e+03 1.449005510428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 402653184 MDV= 323661912 LenX= 323661912 LenY= 323636507 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911325. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.44D-15 1.67D-09 XBig12= 4.00D+02 1.42D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.44D-15 1.67D-09 XBig12= 1.38D+02 1.66D+00. 57 vectors produced by pass 2 Test12= 9.44D-15 1.67D-09 XBig12= 6.89D-01 1.38D-01. 57 vectors produced by pass 3 Test12= 9.44D-15 1.67D-09 XBig12= 8.31D-04 3.34D-03. 54 vectors produced by pass 4 Test12= 9.44D-15 1.67D-09 XBig12= 3.11D-07 5.40D-05. 11 vectors produced by pass 5 Test12= 9.44D-15 1.67D-09 XBig12= 2.20D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 9.44D-15 1.67D-09 XBig12= 3.54D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.094 -0.736 121.234 -7.831 5.783 73.460 297.584 -3.122 294.523 -19.158 29.288 131.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.600S 2018-04-21T12:31:05.000+02:00 -100.71435 -100.70903 -18.83061 -18.78032 -10.01869 -10.00464 -9.99773 -9.99398 -9.98439 -9.95065 -9.94933 -9.94317 -9.94021 -9.19329 -9.18744 -7.01922 -7.01365 -7.00522 -7.00491 -6.99954 -6.99911 -1.01186 -0.97481 -0.83025 -0.80345 -0.78193 -0.73309 -0.71453 -0.69304 -0.62293 -0.61050 -0.57020 -0.51185 -0.50950 -0.47803 -0.47075 -0.44291 -0.42561 -0.42470 -0.41349 -0.40067 -0.38846 -0.38288 -0.36307 -0.36116 -0.34467 -0.33243 -0.31622 -0.28331 -0.28033 -0.27666 -0.27248 -0.26227 -0.22884 -0.22266 -0.12874 -0.06446 -0.06256 -0.02701 -0.01091 0.02136 0.06915 0.08612 0.09556 0.10816 0.12545 0.13157 0.13333 0.14215 0.15961 0.16338 0.18662 0.19263 0.21126 0.23483 0.24273 0.25006 0.26536 0.27080 0.28013 0.28529 0.29557 0.31280 0.31784 0.32791 0.34130 0.35470 0.36197 0.36547 0.37095 0.38096 0.39129 0.40777 0.41331 0.41947 0.44608 0.46097 0.47132 0.50112 0.51396 0.52102 0.57193 0.59130 0.60061 0.60757 0.62450 0.63384 0.66369 0.67965 0.69844 0.70334 0.74495 0.76866 0.77347 0.80830 0.82231 0.83116 0.84920 0.87556 0.90651 0.91486 0.92914 0.95945 0.98812 1.03102 1.06077 1.07703 1.09803 1.10434 1.13863 1.16423 1.18461 1.21221 1.29682 1.40354 1.64722 1.75444 5.86468 5.89323 5.89640 5.89807 5.90029 5.91672 8.67055 8.80493 22.24267 22.44486 22.49039 22.52457 22.55815 22.58776 22.63822 22.66828 22.74701 41.51495 41.52984 217.54551 217.70773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C C H H H H H H -0.017394 -0.042781 -0.226689 -0.190324 -0.532066 0.206616 -0.299400 0.227626 0.195894 -0.318167 -0.339636 -0.130089 -0.174316 0.318158 0.264270 0.227895 0.300113 0.265738 0.264554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O C C C C C C C C C -0.017394 -0.042781 -0.226689 -0.190324 -0.213908 0.206616 0.192764 0.227626 0.195894 -0.018055 -0.073899 -0.130089 0.090238 0.00000 4.20883461e-01 1.34821218e+00 -7.32882696e-01 1.70093656e+02 -7.36101953e-01 1.21234438e+02 -7.83076535e+00 5.78285691e+00 7.34597767e+01 -5.4157 -4.2485 -0.0030 -0.0025 -0.0007 7.7947 47.8955 84.4595 140.7597 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 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 47.8692 84.4574 140.7573 158.0745 177.9719 187.8149 292.4081 329.1158 332.4009 341.1354 430.5601 459.0692 483.9976 511.5726 526.1042 569.3516 618.1351 686.4244 704.7860 762.4064 779.0480 820.3546 828.7852 896.8214 921.0117 961.4852 967.6242 1035.1805 1069.1804 1080.2074 1129.0129 1177.2092 1207.4401 1231.7524 1238.8377 1262.5766 1270.3474 1363.9535 1394.4463 1412.2902 1439.4290 1457.9034 1564.4708 1590.6068 1613.1142 2967.9527 3101.3138 3115.0994 3163.8542 3168.0061 3183.0749 16.7451 7.1271 8.3836 10.8548 8.5712 10.1520 2.8443 7.1868 8.5153 5.6165 3.9981 8.0947 6.1947 6.4576 3.7243 6.6236 6.7325 5.2740 5.2155 4.6730 5.8627 4.4123 1.6386 3.5238 1.4706 1.3625 1.9828 3.9845 1.9875 3.0278 1.4525 1.1655 2.9324 1.3869 1.8287 1.6257 1.7453 1.4074 7.5803 4.8116 1.2713 1.9872 7.8039 10.3356 8.0088 1.0687 1.0881 1.0951 1.0889 1.0928 1.0977 0.0226 0.0300 0.0979 0.1598 0.1600 0.2110 0.1433 0.4587 0.5543 0.3851 0.4367 1.0051 0.8550 0.9957 0.6074 1.2650 1.5156 1.4641 1.5264 1.6004 2.0964 1.7495 0.6632 1.6698 0.7350 0.7421 1.0938 2.5157 1.3386 2.0816 1.0908 0.9516 2.5189 1.2397 1.6535 1.5269 1.6595 1.5426 8.6844 5.6544 1.5519 2.4886 11.2538 15.4068 12.2786 5.5465 6.1663 6.2611 6.4218 6.4622 6.5531 2.1220 0.7003 1.6552 1.2013 1.6567 2.0453 4.9856 1.7899 5.1879 3.4282 0.2988 3.0725 10.9970 22.1500 18.9287 50.9185 17.0198 2.4512 2.6840 10.8416 5.6640 20.7714 44.6637 15.5299 9.7908 0.8231 21.2867 5.3982 12.1094 50.5049 26.6357 10.1978 53.4442 25.1599 60.4338 80.6440 31.5195 13.7275 8.8124 114.9568 8.7498 166.7910 1.2722 254.0037 16.3257 31.3847 2.9508 9.1308 0.7284 3.9624 2.4316 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.43 -0.03 -0.21 -0.12 0.04 -0.26 -0.06 -0.01 0.17 -0.05 -0.05 0.43 -0.03 0.02 -0.07 -0.05 0.00 0.17 -0.15 0.03 -0.03 -0.06 0.00 0.15 -0.05 -0.01 0.21 -0.06 0.00 0.08 -0.08 0.00 0.10 -0.09 0.01 -0.02 -0.09 0.01 0.01 -0.15 0.03 -0.26 -0.12 0.04 -0.17 -0.33 0.05 0.00 -0.06 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