Gaussian 09 GINC-KIMIK2063 CBGUSER 000281325 EM64L-G09RevD.01 23-Mar-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 160.08319999999998 0 1 AuxInfo=1/0/N:8,6,7,10,5,11,12,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20OO1OO1C3CC3CC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s1s10;s3s4s11;s6;s6;s7;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7257.inp" -scrdir="/scratch/" chk=000281325.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 000281325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 9 11 9 12 20 12 6 7 9 8 13 14 10 15 16 17 18 11 19 12 1.45 1.3588 1.1982 1.3613 1.0023 1.2089 1.5021 1.3564 1.4672 1.5274 1.1094 1.1136 1.4406 1.0932 1.0963 1.0958 1.0996 1.3566 1.0922 1.4982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 6 6 7 5 5 5 8 8 13 5 5 10 6 6 6 16 16 17 1 1 2 7 7 11 1 1 10 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 20 7 9 9 8 13 14 13 14 14 10 15 15 16 17 18 17 18 18 2 5 5 11 19 19 10 12 12 4 11 11 120.0213 112.1643 123.5701 115.722 120.7053 111.3967 110.5213 109.5041 110.0319 109.5979 105.6235 120.6118 121.5833 117.8049 111.112 111.9097 111.3084 107.6298 107.1325 107.5205 111.3644 116.2831 132.3523 118.7036 119.7254 121.5709 123.6743 112.5025 123.8232 121.8278 111.2337 126.9385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 20 20 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 13 13 13 14 14 14 5 5 15 15 7 7 19 19 1 1 10 10 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 11 11 12 12 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 2 5 10 12 4 11 8 13 14 8 13 14 10 15 10 15 1 2 1 2 16 17 18 16 17 18 16 17 18 11 19 11 19 1 12 1 12 3 4 3 4 179.9051 0.0436 -0.0219 179.9925 -0.0721 179.9693 -107.6963 14.9529 130.9068 71.7123 -165.6386 -49.6846 179.6873 -0.2725 0.307 -179.6528 -179.6163 0.5583 -0.1894 179.9851 178.4741 58.128 -62.2147 55.5443 -64.8018 174.8554 -60.1837 179.4702 59.1275 -0.2771 179.8025 179.6842 -0.2362 0.1318 -179.8842 -179.9493 0.0347 -0.8686 179.1754 179.1457 -0.8102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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= 3916 NPrTT= 20376 LenC2= 3648 LenP2D= 12904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.45D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00739 0.00790 0.01283 0.01453 0.01766 0.01810 0.02016 0.02065 0.02203 0.02248 0.02477 0.04194 0.05328 0.05431 0.05558 0.05686 0.09129 0.12801 0.13476 0.15929 0.16000 0.16002 0.16028 0.16038 0.21296 0.22141 0.23061 0.23934 0.24524 0.25000 0.25034 0.25701 0.28158 0.29013 0.31687 0.31974 0.32235 0.32707 0.33156 0.33742 0.34109 0.34276 0.34463 0.34577 0.35991 0.38370 0.47317 0.49858 0.51011 0.52651 0.54577 0.88951 1.04250 RFO step: Lambda=-3.59124811D-06. 1 2 3 0.00144559 0.00000528 0.00000000 0.00001065 0.00001013 0.00001013 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 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 2.78853 2.61090 2.34955 2.62320 1.88177 2.37378 2.86051 2.62551 2.77860 2.93701 2.08944 2.09121 2.71335 2.07095 2.08703 2.08752 2.08400 2.61105 2.06295 2.81578 2.12152 1.90287 2.15374 2.03392 2.09545 1.96352 1.90724 1.90374 1.91650 1.89000 1.88095 2.12760 2.07682 2.07876 1.92055 1.94025 1.92932 1.88863 1.88723 1.89654 2.03335 2.01831 2.23149 2.07584 2.13681 2.07053 2.12758 2.03634 2.11927 2.15338 1.97426 2.15552 3.12801 -0.00483 -0.00429 3.13904 -0.00346 -3.13791 -1.87685 0.25662 2.30887 1.25181 -2.89790 -0.84565 3.11687 -0.02297 -0.01136 3.13199 -3.11676 0.03476 0.01236 -3.11931 3.14072 1.04868 -1.05913 1.01249 -1.07955 3.09583 -1.03709 -3.12913 1.04625 0.00202 -3.13877 -3.14134 0.00106 0.00596 -3.13745 -3.13641 0.00337 -0.01296 3.13577 3.13035 -0.00410 -0.00059 0.00029 0.00008 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 0.00022 0.00004 0.00001 -0.00001 0.00015 -0.00002 0.00001 0.00001 0.00003 -0.00016 0.00002 0.00002 0.00011 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00007 0.00008 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00021 -0.00001 -0.00021 0.00000 -0.00001 0.00001 -0.00006 -0.00005 0.00011 0.00010 -0.00003 -0.00007 0.00013 -0.00008 0.00002 0.00002 0.00018 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00005 -0.00004 0.00009 -0.00015 0.00010 -0.00014 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00003 0.00001 0.00000 0.00017 -0.00020 0.00018 -0.00020 0.00202 -0.00028 0.00012 0.00067 -0.00004 0.00012 0.00044 0.00012 0.00016 -0.00032 0.00005 -0.00010 -0.00018 0.00014 0.00024 0.00032 0.00016 0.00055 -0.00011 0.00033 -0.00022 0.00019 0.00003 0.00013 -0.00016 0.00057 -0.00074 -0.00069 0.00028 0.00013 0.00044 0.00051 -0.00034 -0.00017 -0.00035 -0.00008 0.00019 -0.00005 0.00029 0.00001 -0.00035 -0.00019 0.00041 -0.00013 -0.00052 0.00065 0.00015 0.00079 -0.00094 0.00089 -0.00004 -0.00091 0.00288 -0.00126 0.00040 0.00039 0.00231 -0.00275 -0.00050 -0.00028 -0.00057 -0.00053 -0.00031 -0.00060 -0.00057 -0.00049 -0.00054 -0.00046 0.00133 -0.00336 0.00130 -0.00339 -0.00119 -0.00084 -0.00093 -0.00084 -0.00049 -0.00058 -0.00160 -0.00125 -0.00134 -0.00038 0.00021 -0.00046 0.00014 0.00045 0.00047 -0.00012 -0.00010 0.00223 -0.00284 0.00222 -0.00286 -0.00317 0.00061 -0.00023 -0.00086 -0.00006 -0.00033 -0.00053 -0.00030 0.00039 0.00037 0.00000 0.00012 0.00066 -0.00019 -0.00024 -0.00032 -0.00013 -0.00090 0.00017 -0.00006 0.00060 -0.00007 -0.00009 -0.00022 0.00031 -0.00070 0.00119 0.00090 -0.00043 -0.00005 -0.00094 -0.00079 0.00083 -0.00003 0.00072 0.00011 -0.00020 0.00003 -0.00059 -0.00009 0.00091 -0.00001 -0.00088 0.00018 0.00030 -0.00047 -0.00030 -0.00114 0.00145 -0.00059 -0.00025 0.00087 0.00141 -0.00115 0.00035 0.00054 0.00210 -0.00186 0.00080 0.00063 0.00070 0.00118 0.00101 0.00108 -0.00038 0.00018 -0.00077 -0.00021 0.00098 -0.00193 0.00134 -0.00157 0.00130 0.00073 0.00091 0.00056 -0.00001 0.00017 0.00196 0.00139 0.00157 -0.00009 0.00002 -0.00065 -0.00054 0.00030 0.00010 0.00020 0.00000 0.00169 -0.00227 0.00188 -0.00208 -0.00116 0.00033 -0.00011 -0.00018 -0.00010 -0.00022 -0.00009 -0.00018 0.00055 0.00005 0.00005 0.00001 0.00048 -0.00006 -0.00001 -0.00001 0.00003 -0.00034 0.00006 0.00027 0.00037 0.00012 -0.00005 -0.00009 0.00015 -0.00012 0.00045 0.00021 -0.00014 0.00008 -0.00050 -0.00028 0.00048 -0.00020 0.00036 0.00003 -0.00001 -0.00002 -0.00030 -0.00008 0.00062 -0.00017 -0.00041 0.00006 -0.00023 0.00017 -0.00015 -0.00036 0.00051 0.00031 -0.00028 -0.00002 0.00429 -0.00241 0.00076 0.00093 0.00441 -0.00461 0.00030 0.00036 0.00013 0.00065 0.00071 0.00048 -0.00095 -0.00031 -0.00131 -0.00067 0.00231 -0.00529 0.00265 -0.00495 0.00012 -0.00011 -0.00003 -0.00027 -0.00050 -0.00042 0.00036 0.00013 0.00022 -0.00047 0.00023 -0.00111 -0.00041 0.00075 0.00057 0.00008 -0.00010 0.00392 -0.00511 0.00409 -0.00494 2.78737 2.61123 2.34944 2.62301 1.88167 2.37356 2.86042 2.62533 2.77915 2.93706 2.08949 2.09122 2.71383 2.07089 2.08702 2.08751 2.08404 2.61071 2.06301 2.81605 2.12189 1.90299 2.15369 2.03383 2.09560 1.96340 1.90769 1.90395 1.91636 1.89008 1.88045 2.12732 2.07730 2.07856 1.92091 1.94027 1.92931 1.88861 1.88693 1.89646 2.03397 2.01814 2.23108 2.07590 2.13659 2.07070 2.12743 2.03598 2.11978 2.15369 1.97399 2.15551 3.13230 -0.00724 -0.00353 3.13997 0.00096 3.14066 -1.87655 0.25698 2.30900 1.25246 -2.89720 -0.84517 3.11591 -0.02328 -0.01267 3.13133 -3.11445 0.02947 0.01501 -3.12426 3.14083 1.04857 -1.05915 1.01222 -1.08005 3.09542 -1.03672 -3.12899 1.04647 0.00155 -3.13854 3.14074 0.00065 0.00671 -3.13688 -3.13633 0.00327 -0.00904 3.13066 3.13445 -0.00904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000585 0.000104 0.006793 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.249542e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 9 11 9 12 20 12 6 7 9 8 13 14 10 15 16 17 18 11 19 12 1.4756 1.3816 1.2433 1.3881 0.9958 1.2561 1.5137 1.3894 1.4704 1.5542 1.1057 1.1066 1.4358 1.0959 1.1044 1.1047 1.1028 1.3817 1.0917 1.49 -DE/DX = -0.0006|-DE/DX = 0.0003|-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 = 0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 9 12 6 6 7 5 5 5 8 8 13 5 5 10 6 6 6 16 16 17 1 1 2 7 7 11 1 1 10 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 20 7 9 9 8 13 14 13 14 14 10 15 15 16 17 18 17 18 18 2 5 5 11 19 19 10 12 12 4 11 11 121.554 109.0262 123.4 116.5352 120.0607 112.5015 109.2769 109.0761 109.8076 108.2888 107.7708 121.9026 118.9929 119.1044 110.0392 111.1679 110.5417 108.2104 108.1302 108.6637 116.5023 115.6405 127.855 118.9368 122.4304 118.6328 121.9012 116.6735 121.4252 123.3794 113.1169 123.5023 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 11 11 9 9 20 20 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 13 13 13 14 14 14 5 5 15 15 7 7 19 19 1 1 10 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 9 9 11 11 12 12 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 2 5 10 12 4 11 8 13 14 8 13 14 10 15 10 15 1 2 1 2 16 17 18 16 17 18 16 17 18 11 19 11 19 1 12 1 12 3 4 3 179.2216 -0.2766 -0.2456 179.8536 -0.198 180.2108 -107.5356 14.7033 132.2888 71.7235 -166.0376 -48.4522 178.5832 -1.316 -0.6508 179.45 -178.5771 1.9917 0.7082 -178.7231 179.9498 60.085 -60.6835 58.0114 -61.8535 177.3781 -59.4208 -179.2857 59.9459 0.1156 -179.8384 180.0147 0.0607 0.3412 -179.7627 -179.703 0.1931 -0.7428 179.6666 179.3559 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,6,7,10,5,11,12,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20OO1OO1C3CC3CC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s1s10;s3s4s11;s6;s6;s7;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.191816 0.000000 2.511343 4.442389 0.000000 3.531092 5.722740 2.247262 0.000000 2.477730 2.440718 4.877798 5.138643 0.000000 3.829398 2.963514 6.307247 6.635716 1.502116 0.000000 2.805058 3.607346 4.756330 4.414811 1.356405 2.519813 0.000000 4.447570 3.294241 6.873862 7.356225 2.502667 1.527397 3.488473 0.000000 1.449982 1.198225 3.952731 4.827541 1.467190 2.514359 2.454559 3.139895 0.000000 2.393916 4.021385 3.644453 2.984149 2.430096 3.838903 1.440634 4.698715 2.839271 0.000000 1.358804 3.441094 2.361110 2.425433 2.782977 4.283332 2.406869 5.025445 2.433169 1.356588 0.000000 2.376783 4.561835 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 1.13241 0.85916 0.96192 0.88525 1.06028 1.16215 1.20602 0.18229 0.30387 0.44035 1.13245 0.85918 0.97614 0.83264 1.26952 1.11144 1.03056 0.38279 0.20882 0.35076 1.13232 0.85940 0.95396 0.87800 1.10302 1.10929 1.25071 0.30545 0.30330 0.49533 1.13246 0.85922 0.97468 0.83320 1.17573 1.20079 1.03247 0.28803 0.34211 0.36449 1.17436 0.81397 0.76005 0.37111 0.93228 0.89168 0.77889 -0.13472 -0.12015 0.20911 1.17423 0.81423 0.72172 0.69015 0.85143 0.94107 0.89541 0.09803 0.20021 0.12401 1.17440 0.81401 0.75634 0.54848 0.91885 0.95386 0.74426 0.02634 0.15301 0.22026 1.17421 0.81438 0.72645 0.67935 0.91643 0.93985 0.86711 0.20883 0.23804 0.13326 1.17453 0.81376 0.80030 0.24495 0.77459 0.93404 0.78342 0.14841 0.12013 0.16355 1.17428 0.81414 0.74892 0.51750 0.92428 0.94128 0.78607 0.06562 0.09946 0.22865 1.17437 0.81392 0.77637 0.33946 0.87258 0.85938 0.83216 -0.03558 -0.02305 0.18903 1.17450 0.81392 0.80668 0.17677 0.92920 0.81175 0.75620 0.15740 0.09606 0.16341 0.51220 0.27629 0.50580 0.26029 0.51430 0.22603 0.51388 0.25772 0.51388 0.26619 0.51021 0.23067 0.50671 0.21818 0.46651 0.14202 1.0402 3.2137 0.3997 3.4014 -62.9545 -72.8526 -68.3821 12.7203 2.2273 0.6524 5.1086 -4.7896 -0.3190 12.7203 2.2273 0.6524 -18.4481 15.3004 5.6810 -14.7032 -39.0274 -3.4260 -8.7083 -7.1844 6.6418 -1.9256 -2150.6754 -540.6442 -150.9979 181.1011 62.2381 1.9348 -23.0024 20.1461 -35.9984 -468.4380 -399.9766 -115.7160 4.9101 12.8277 -11.6321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,6,7,10,5,11,12,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20OO1OO1C3CC3CC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s1s10;s3s4s11;s6;s6;s7;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.315323 0.000000 2.655646 4.748379 0.000000 3.614971 5.923654 2.328850 0.000000 2.493438 2.439590 5.013822 5.148656 0.000000 3.868196 2.933638 6.472313 6.648286 1.513717 0.000000 2.807817 3.653887 4.825291 4.338848 1.389359 2.556773 0.000000 4.523406 3.296071 7.078997 7.407995 2.551001 1.554201 3.559045 0.000000 1.475624 1.243326 4.126400 4.905373 1.470372 2.538111 2.477688 3.202343 0.000000 2.415712 4.122494 3.690912 2.906789 2.469916 3.879657 1.435842 4.772188 2.885237 0.000000 1.381628 3.581262 2.402354 2.421656 2.838775 4.351632 2.427049 5.126399 2.494021 1.381707 0.000000 2.444883 4.758251 1.388137 1.256148 4.328282 5.840448 3.812159 6.559766 3.830175 2.505239 1.490047 0.000000 4.634881 3.992457 7.130272 6.978437 2.149176 1.105683 2.661048 2.191510 3.451663 4.090817 4.855349 6.329430 0.000000 4.133164 2.753020 6.762750 7.173866 2.147294 1.106619 3.323000 2.172460 2.722445 4.537524 4.821949 6.277930 1.787185 0.000000 3.903427 4.569626 5.810649 5.013709 2.146466 2.770786 1.095897 3.755464 3.469584 2.189379 3.413314 4.690803 2.424590 3.625995 0.000000 5.562923 4.115707 8.151549 8.474970 3.499157 2.193536 4.478381 1.104408 4.181209 5.773520 6.187395 7.636764 2.517701 2.503852 4.510094 0.000000 4.717368 3.949147 7.097521 7.200800 2.827204 2.208112 3.475590 1.104666 3.616882 4.611373 5.097751 6.470032 2.559460 3.101844 3.543472 1.789560 0.000000 4.228577 2.692354 6.733442 7.392829 2.821475 2.198764 4.001096 1.102807 2.929988 5.010815 5.067731 6.422899 3.107732 2.514064 4.446386 1.787148 1.793369 0.000000 3.388897 5.212423 4.056823 2.593394 3.465069 4.775190 2.221388 5.659084 3.976596 1.091667 2.132241 2.699962 4.806545 5.482684 2.554580 6.625878 5.374508 5.985462 0.000000 3.648673 5.728918 0.995788 2.406282 5.969969 7.443556 5.679626 8.046126 5.121137 4.442875 3.259465 1.954424 8.068040 7.746938 6.614088 9.125498 8.019692 7.702113 4.621396 0.000000 2.1606481 0.5265312 0.4414333 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= 133 133 133 133 133 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 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= 3916 NPrTT= 20376 LenC2= 3637 LenP2D= 12815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.59D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.469802981184 -609.542734691852 -0.072931710668 -609.584399868210 -0.041665176358 -609.158688259050 0.425711609159 -609.763440682876 -0.604752423826 -609.781778813316 -0.018338130439 -609.787392066065 -0.005613252750 -609.788259547810 -0.000867481744 -609.788281769737 -0.000022221927 -609.788291452868 -0.000009683131 -609.788283105447 0.000008347421 -609.788282133909 0.000000971538 -609.788283289805 -0.000001155896 -609.788283290132 -0.000000000327 -609.788283303990 -0.000000013858 -609.788283304490 -0.000000000501 -609.788283304592 -0.000000000102 -609.788283304622 -0.000000000030 -609.788283305 18 6.077685288724e+02 -2.790727739508e+03 8.916056886535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09241398e-01 1.26434735e+00 1.57257242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001714076 0.006740622 0.000792308 0.051400579 -0.060908374 -0.004798611 -0.006116542 -0.031495174 -0.005751156 -0.044434273 0.057162782 0.006124330 0.019450287 -0.018278870 0.001934933 0.005320541 0.000930755 0.013101355 -0.020874234 0.018084019 0.001255319 0.006047375 -0.005667302 -0.008496164 -0.030186130 0.041066741 0.003801292 0.007560833 0.022632835 0.003401971 -0.029577419 -0.008080947 -0.003595666 0.038435060 -0.027521714 -0.001615130 -0.002856463 -0.000330639 -0.001776189 -0.001304145 0.000891005 -0.003899036 0.003391067 -0.000169005 0.000756901 0.005507339 0.000529669 0.001191278 -0.002098705 0.005135578 -0.002974427 -0.001234630 -0.002722791 -0.000076778 -0.003671448 -0.003186023 -0.000773982 0.006954985 0.005186834 0.001397452 0.060908374 0.018794845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.802615806981 -609.802909463112 -0.000293656130 -609.802772563591 0.000136899520 -609.802919750952 -0.000147187361 -609.802927476403 -0.000007725451 -609.802947362689 -0.000019886286 -609.802945956970 0.000001405719 -609.802947566611 -0.000001609641 -609.802947574047 -0.000000007436 -609.802947589822 -0.000000015775 -609.802947595792 -0.000000005970 -609.802947595974 -0.000000000183 -609.802947595975 -0.000000000001 -609.802947595984 -0.000000000009 -609.802947596 14 6.070563177378e+02 -2.768893477101e+03 8.811061651921e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -18.842002 -18.828445 -18.784969 -18.771120 -10.061575 -10.043935 -10.011495 -9.958166 -9.955078 -9.948365 -9.921651 -9.896254 -1.042008 -1.026492 -0.964207 -0.955698 -0.790588 -0.747508 -0.701321 -0.642584 -0.608107 -0.586438 -0.560175 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22.641915 22.713553 41.444180 41.477143 41.519743 41.547839 29.114866 29.115771 29.117242 29.116539 15.956756 15.956176 15.954988 15.955012 15.954782 15.953902 15.957453 15.957613 2.468738 2.558547 2.739975 2.841231 1.628360 1.784461 1.529985 1.678329 1.729959 1.871951 1.562467 1.667690 1.399672 1.435752 1.486305 2.297985 1.799700 1.527308 1.140578 1.554720 2.027594 1.924414 1.818150 1.571139 1.765938 1.597756 1.350075 1.545590 2.342040 2.461304 2.476398 1.832951 1.923152 1.947106 2.168980 1.763830 2.657827 2.086063 1.606942 1.183384 1.119979 1.589831 1.970850 2.018658 1.513801 1.134452 1.035845 1.411419 1.335400 1.790059 1.515837 1.289076 1.250359 1.388350 1.394933 1.648763 1.832649 1.757691 1.758029 1.426458 1.685159 1.527343 1.686766 1.822136 2.357172 2.078952 1.719576 2.294875 2.222505 1.943509 1.651947 2.347082 1.965866 2.601298 2.249845 2.238180 2.813824 2.777207 2.534776 2.791342 2.642209 1.900164 2.125623 2.723773 2.697597 2.707833 2.638526 2.611164 2.565981 2.694295 2.742048 2.772322 2.934325 2.935016 2.691464 2.860046 2.981950 3.017590 2.849035 2.764545 2.542662 2.725793 2.618454 2.729840 2.653909 3.255625 2.726520 2.868057 4.907523 5.165386 5.172291 5.367981 57.409285 57.411851 57.400963 57.394172 57.402814 57.397461 57.380292 57.389465 105.853712 105.847307 105.842156 105.840524 6.070563177378D+02 PT566S 2018-03-23T18:32:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.193702 -0.154297 -0.390765 -0.203177 0.323422 -0.510485 -0.309803 -0.697912 0.042336 -0.300208 0.201374 0.114103 0.211510 0.233907 0.259670 0.228401 0.219926 0.259119 0.275116 0.391465 0.00000 -10.04393 -10.01149 -9.95817 -9.95508 -9.94837 -9.92165 -9.89625 -1.04201 -1.02649 -0.96421 -0.95570 -0.79059 -0.74751 -0.70132 -0.64258 -0.60811 -0.58644 -0.56018 -0.51748 -0.48519 -0.44624 -0.43855 -0.42774 -0.41153 -0.40707 -0.40174 -0.39145 -0.38003 -0.35594 -0.35094 -0.33702 -0.33211 -0.31749 -0.31209 -0.30192 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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 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 -18.84200 -18.82845 -18.78497 -18.77112 -10.06158 -10.04393 -10.01149 -9.95817 -9.95508 -9.94837 -9.92165 -9.89625 -1.04201 -1.02649 -0.96421 -0.95570 -0.79059 -0.74751 -0.70132 -0.64258 -0.60811 -0.58644 -0.56018 -0.51748 -0.48519 -0.44624 -0.43855 -0.42774 -0.41153 -0.40707 -0.40174 -0.39145 -0.38003 -0.35594 -0.35094 -0.33702 -0.33211 -0.31749 -0.31209 -0.30192 -0.29139 -0.26127 -0.24076 -0.22718 -0.13261 -0.07644 -0.01550 0.02286 0.04491 0.05155 0.08128 0.08726 0.09995 0.12032 0.12891 0.14249 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-0.28508 -0.03435 0.29563 0.11436 -0.06866 -0.03511 0.49756 -0.31473 -0.07093 -0.21783 0.02758 0.40335 0.05506 -0.01707 0.03301 -0.04819 -0.05415 -0.04161 0.02870 0.00192 -0.02502 -0.00787 -0.00232 -0.00345 -0.00191 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 1.13243 0.85921 0.95908 0.89274 1.04164 1.16543 1.20317 0.19745 0.31615 0.44390 1.13254 0.85911 0.97944 0.85652 1.22150 1.11687 1.03406 0.37190 0.24598 0.36894 1.13238 0.85933 0.95839 0.88948 1.08194 1.10703 1.25235 0.28313 0.32642 0.49597 1.13255 0.85914 0.97833 0.85758 1.18933 1.14839 1.03093 0.33246 0.32800 0.37821 1.17443 0.81399 0.76203 0.39531 0.92677 0.88400 0.76093 -0.12337 -0.12120 0.21376 1.17425 0.81423 0.72255 0.69058 0.84272 0.94346 0.89119 0.09687 0.19436 0.12870 1.17442 0.81403 0.75710 0.55043 0.91575 0.94568 0.74026 0.01833 0.15188 0.22542 1.17425 0.81440 0.72589 0.68939 0.90756 0.93732 0.85758 0.20279 0.23596 0.13682 1.17461 0.81381 0.79706 0.28683 0.75752 0.91949 0.77067 0.14231 0.11116 0.17283 1.17433 0.81413 0.75257 0.52556 0.92766 0.93560 0.77005 0.04913 0.09922 0.22508 1.17442 0.81394 0.77605 0.35810 0.86440 0.84530 0.82941 -0.04737 -0.00441 0.19471 1.17459 0.81395 0.80507 0.21414 0.91315 0.79995 0.74400 0.14689 0.07963 0.17442 0.51355 0.27769 0.50754 0.25456 0.51299 0.23380 0.51062 0.26420 0.51047 0.27386 0.50852 0.23371 0.50571 0.21408 0.47153 0.13700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.211198 -0.186869 -0.386420 -0.234929 0.313351 -0.498923 -0.293297 -0.681952 0.053704 -0.273318 0.195455 0.134206 0.208761 0.237908 0.253213 0.225183 0.215668 0.257773 0.280215 0.391468 0.00000 3.21702509e-01 1.33308609e+00 1.35442243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8177 3.3884 0.3443 3.5026 -61.9760 -74.5329 -68.8586 12.9236 2.0970 0.7610 6.4798 -6.0771 -0.4027 12.9236 2.0970 0.7610 -27.0979 19.2799 4.8714 -11.9233 -35.8643 -4.0949 -8.6904 -6.1758 6.0954 -1.3350 -2171.4255 -562.7186 -153.1505 195.7833 65.9333 9.2787 -19.9020 21.2264 -32.3442 -501.8731 -416.7692 -117.9703 5.1933 10.8877 -8.9143 0 -609.8029476 6.686E-9 2.303E-4 4.8175869,-4.5181531,-0.2994338,9.6083646,1.5590505,0.5657739 C01 [X(C8H8O4)] 0.3217025 1.3330861 0.1354422 @ 0.000782916 -0.000070999 -0.000022001 0.000214859 0.000041932 -0.000189888 -0.000008464 -0.000000542 0.000219552 0.000064895 -0.000040493 0.000292708 0.000118249 0.000206233 -0.000158643 -0.000126815 -0.000003319 0.000026738 0.000277832 0.000034803 -0.000005971 0.000001255 0.000032509 0.000001007 -0.000953666 -0.000395310 0.000404109 -0.000155161 -0.000233573 -0.000033553 -0.000192613 0.000433898 0.000216506 -0.000093920 0.000012869 -0.000748236 0.000041301 -0.000004720 0.000015102 0.000015789 0.000028426 0.000000103 -0.000044949 0.000001227 0.000006927 0.000016963 -0.000026443 -0.000022273 -0.000011023 0.000002848 -0.000010892 0.000008256 -0.000036598 -0.000009302 -0.000000121 0.000022705 -0.000005471 0.000044416 -0.000005452 0.000023479 160.08319999999998 AuxInfo=1/0/N:8,6,7,10,5,11,12,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20OO1OO1C3CC3CC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s1s10;s3s4s11;s6;s6;s7;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000281325 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:8,6,7,10,5,11,12,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20OO1OO1C3CC3CC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s1s10;s3s4s11;s6;s6;s7;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7683.inp" -scrdir="/scratch/" chk=000281325-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 000281325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000894 0.000227 0.042839 0.016451 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.035472e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.9280387568 136 320 136 44 44 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 0 160.08319999999998 AuxInfo=1/0/N:8,6,7,10,5,11,12,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20OO1OO1C3CC3CC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s1s10;s3s4s11;s6;s6;s7;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.315322 0.000000 2.655646 4.748379 0.000000 3.614972 5.923654 2.328850 0.000000 2.493438 2.439589 5.013823 5.148657 0.000000 3.868197 2.933637 6.472313 6.648285 1.513716 0.000000 2.807817 3.653886 4.825291 4.338848 1.389360 2.556772 0.000000 4.523407 3.296071 7.078998 7.407995 2.551001 1.554201 3.559045 0.000000 1.475624 1.243326 4.126401 4.905373 1.470372 2.538111 2.477687 3.202343 0.000000 2.415713 4.122494 3.690913 2.906789 2.469917 3.879658 1.435843 4.772188 2.885238 0.000000 1.381629 3.581261 2.402354 2.421655 2.838775 4.351632 2.427050 5.126399 2.494021 1.381707 0.000000 2.444882 4.758250 1.388138 1.256149 4.328282 5.840447 3.812159 6.559766 3.830174 2.505238 1.490046 0.000000 4.634881 3.992456 7.130272 6.978438 2.149176 1.105683 2.661048 2.191510 3.451662 4.090818 4.855349 6.329429 0.000000 4.133165 2.753020 6.762751 7.173866 2.147294 1.106619 3.323000 2.172460 2.722446 4.537524 4.821949 6.277930 1.787184 0.000000 3.903427 4.569626 5.810649 5.013709 2.146467 2.770786 1.095897 3.755464 3.469584 2.189379 3.413313 4.690802 2.424590 3.625995 0.000000 5.562923 4.115707 8.151549 8.474970 3.499156 2.193536 4.478380 1.104407 4.181209 5.773520 6.187395 7.636763 2.517700 2.503852 4.510094 0.000000 4.717368 3.949146 7.097521 7.200800 2.827204 2.208112 3.475590 1.104666 3.616882 4.611373 5.097751 6.470031 2.559459 3.101844 3.543472 1.789560 0.000000 4.228576 2.692354 6.733442 7.392829 2.821474 2.198764 4.001096 1.102808 2.929988 5.010815 5.067731 6.422899 3.107732 2.514064 4.446386 1.787148 1.793369 0.000000 3.388897 5.212422 4.056823 2.593394 3.465070 4.775190 2.221388 5.659084 3.976596 1.091667 2.132240 2.699961 4.806545 5.482685 2.554580 6.625878 5.374508 5.985462 0.000000 3.648673 5.728917 0.995787 2.406282 5.969970 7.443556 5.679626 8.046127 5.121137 4.442875 3.259466 1.954425 8.068040 7.746939 6.614088 9.125498 8.019692 7.702113 4.621396 0.000000 C8H8O4 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 0 160.08319999999998 AuxInfo=1/0/N:8,6,7,10,5,11,12,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20OO1OO1C3CC3CC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s1s10;s3s4s11;s6;s6;s7;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 2.1606482 0.5265312 0.4414333 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= 3916 NPrTT= 20376 LenC2= 3637 LenP2D= 12815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.59D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.482171427211 -609.528456418452 -0.046284991241 -609.561701984943 -0.033245566491 -609.044075477945 0.517626506998 -609.776165312875 -0.732089834930 -609.786939236673 -0.010773923798 -609.800474281823 -0.013535045150 -609.802861087878 -0.002386806054 -609.802954358255 -0.000093270377 -609.802978063325 -0.000023705070 -609.802979672748 -0.000001609423 -609.802957472222 0.000022200526 -609.802957469483 0.000000002739 -609.802957528980 -0.000000059497 -609.802957580591 -0.000000051611 -609.802957596509 -0.000000015918 -609.802957597230 -0.000000000721 -609.802957597247 -0.000000000017 -609.802957597281 -0.000000000035 -609.802957597 19 6.070562394476e+02 -2.768893516199e+03 8.811062803975e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 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= 6.43D-15 1.59D-09 XBig12= 5.54D+02 2.10D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 2.73D+02 4.17D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 1.13D+00 1.28D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 1.18D-03 4.74D-03. 42 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 1.74D-07 3.88D-05. 12 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 1.64D-11 4.88D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.18D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.385 6.511 105.348 -4.723 0.444 52.230 326.177 44.693 255.531 -19.875 -2.433 78.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563S 2018-03-23T18:34:58.000+01:00 -18.84200 -18.82844 -18.78497 -18.77111 -10.06157 -10.04394 -10.01149 -9.95817 -9.95508 -9.94836 -9.92166 -9.89626 -1.04201 -1.02649 -0.96420 -0.95570 -0.79059 -0.74751 -0.70132 -0.64258 -0.60811 -0.58644 -0.56017 -0.51747 -0.48519 -0.44624 -0.43854 -0.42774 -0.41153 -0.40707 -0.40175 -0.39145 -0.38003 -0.35594 -0.35094 -0.33701 -0.33211 -0.31749 -0.31209 -0.30191 -0.29139 -0.26127 -0.24075 -0.22718 -0.13261 -0.07643 -0.01550 0.02286 0.04491 0.05155 0.08128 0.08726 0.09996 0.12032 0.12891 0.14249 0.14666 0.15360 0.16405 0.18046 0.18368 0.20878 0.21038 0.21728 0.22998 0.23658 0.25241 0.25785 0.26755 0.27839 0.28243 0.30159 0.31370 0.32259 0.33043 0.34325 0.35505 0.38016 0.39624 0.40190 0.41071 0.42246 0.43234 0.43530 0.47489 0.47634 0.50209 0.52985 0.53889 0.55548 0.58276 0.59278 0.62558 0.63570 0.67565 0.71660 0.72146 0.74326 0.78102 0.78394 0.81048 0.83736 0.85354 0.86882 0.89771 0.91403 0.92534 0.94835 0.97088 0.99677 1.02853 1.07017 1.08291 1.09605 1.10621 1.15076 1.17792 1.23922 1.32553 1.37293 1.57210 1.62081 1.70996 1.73318 22.24935 22.40679 22.48941 22.53563 22.56539 22.61161 22.64191 22.71356 41.44418 41.47715 41.51975 41.54784 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 O O O O C C C C C C C C H H H H H H H H -0.211221 -0.186857 -0.386421 -0.234929 0.313196 -0.499081 -0.293229 -0.681879 0.053781 -0.273339 0.195545 0.134201 0.208807 0.237962 0.253190 0.225185 0.215665 0.257786 0.280174 0.391465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.211221 -0.186857 0.005044 -0.234929 0.313196 -0.052312 -0.040039 0.016756 0.053781 0.006835 0.195545 0.134201 0.00000 3.53272116e-01 -1.33154101e+00 3.91257349e-02 1.62385084e+02 6.51129473e+00 1.05348320e+02 -4.72256597e+00 4.44253593e-01 5.22302544e+01 -5.8288 -0.0008 -0.0007 0.0005 6.0558 9.6656 51.6860 59.8987 83.1855 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 51.6826 59.8948 83.1795 142.0937 153.5541 189.5895 213.4217 300.4577 312.4625 355.1402 399.7596 452.8992 501.9396 529.0031 533.7056 583.0141 626.3016 680.9834 692.2932 727.1163 742.6876 788.4806 843.5588 869.3623 941.0360 961.5431 973.5722 1027.1323 1039.2292 1064.1500 1111.5204 1152.8509 1220.2944 1245.6656 1308.0587 1322.8616 1357.5179 1374.7403 1389.9089 1460.1502 1475.1622 1489.9620 1564.4410 1609.5624 1618.1807 1679.4462 2991.5702 2995.2048 3053.4295 3088.1224 3105.0900 3140.8207 3196.1128 3520.3933 7.2051 3.5408 3.5795 9.9548 4.3271 3.9555 1.3361 2.2250 5.9633 4.1944 10.0292 5.2611 5.5040 4.0648 3.1247 5.4592 1.4718 7.5771 4.8998 6.3264 5.8159 1.2524 5.1063 1.3190 6.2353 1.4044 2.6819 3.5311 1.8753 1.7501 1.4570 2.0812 2.1902 1.2197 1.4322 2.1662 2.9898 2.4102 1.2268 1.0912 1.0483 1.0581 8.3056 6.1934 9.3753 11.7161 1.0352 1.0592 1.1020 1.1006 1.1011 1.0921 1.0946 1.0643 0.0113 0.0075 0.0146 0.1184 0.0601 0.0838 0.0359 0.1183 0.3430 0.3117 0.9443 0.6358 0.8170 0.6702 0.5244 1.0933 0.3401 2.0703 1.3836 1.9707 1.8901 0.4588 2.1409 0.5874 3.2533 0.7651 1.4977 2.1949 1.1933 1.1676 1.0606 1.6297 1.9216 1.1150 1.4438 2.2335 3.2462 2.6838 1.3964 1.3707 1.3441 1.3840 11.9767 9.4536 14.4641 19.4700 5.4583 5.5988 6.0536 6.1840 6.2548 6.3473 6.5881 7.7713 4.3564 0.6100 1.2616 0.3625 1.1635 1.2210 1.3494 0.3951 5.0859 2.6482 4.6905 3.3008 4.9527 23.3455 22.0255 33.9608 124.2495 12.9405 9.9468 40.6123 1.1108 4.2284 53.8991 42.9927 19.4611 0.9068 3.0118 254.6356 30.9871 18.5120 54.7421 77.5738 3.9314 1.2794 1.7050 78.4228 63.0657 54.6589 16.9777 7.3025 18.1652 13.1779 11.1494 7.2225 272.1849 383.2566 37.3972 22.4676 9.1701 36.4741 22.1833 13.6564 0.4008 65.0869 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 -0.01 -0.06 0.00 -0.03 -0.24 0.07 0.00 0.45 -0.03 0.02 -0.29 0.01 -0.03 0.02 0.01 -0.04 0.12 0.00 -0.03 0.02 -0.08 0.14 0.11 0.01 -0.03 -0.11 -0.01 -0.01 -0.04 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