Gaussian 09 GINC-KIMIK2077 CBGUSER 000069409 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.0725 0 1 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.1,9.1/rA:23OOO1O1CCCC3C3CCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22896.inp" -scrdir="/scratch/" chk=000069409.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R21 R22 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 6 8 7 9 8 9 6 7 12 13 14 15 16 17 10 11 18 19 20 21 22 23 1.4208 1.3678 1.4213 1.3677 1.2236 1.2235 1.5198 1.5206 1.0976 1.0975 1.0964 1.0964 1.0967 1.0965 1.4987 1.4987 1.0929 1.0928 1.0937 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 7 6 6 6 7 7 12 1 1 1 5 5 14 2 2 2 5 5 16 1 1 3 2 2 4 8 8 8 18 18 19 9 9 9 21 21 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 7 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 3 10 10 4 11 11 18 19 20 19 20 20 21 22 23 22 23 23 115.8349 115.8193 112.0106 110.0064 110.0839 109.9301 109.9866 104.5651 108.8718 109.3945 109.468 110.0102 110.0015 109.0803 109.8389 109.2112 109.3028 109.7973 109.7941 108.8762 126.027 109.9209 124.0521 126.0428 109.9033 124.0538 109.8064 109.813 109.3774 110.6422 108.5796 108.5896 109.8129 109.8047 109.3745 110.6533 108.579 108.5836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 9 9 9 7 7 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 8 8 7 7 7 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 5 14 15 3 10 5 16 17 4 11 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 21 22 23 21 22 23 -179.9962 59.7573 -59.7161 -0.0075 179.9722 -179.9977 -59.5324 59.4838 0.0044 179.98 -179.3661 -59.5006 60.6837 -56.7868 63.0788 -176.7369 57.9269 177.7924 -62.0233 179.1856 59.0757 -60.5936 56.5629 -63.547 176.7837 -58.0522 -178.1621 62.1686 60.8986 -60.9737 179.9543 -119.1213 119.0064 -0.0655 60.8869 -60.998 179.9441 -119.1369 118.9782 -0.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3640 LenP2D= 12338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.73D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.00503 0.00783 0.00784 0.01092 0.01410 0.01416 0.02117 0.02119 0.03238 0.03840 0.04384 0.04753 0.05492 0.05509 0.05553 0.07042 0.07403 0.07432 0.07477 0.08074 0.10622 0.11303 0.11991 0.13537 0.13547 0.15951 0.16000 0.16000 0.16001 0.16225 0.16356 0.16976 0.21913 0.22496 0.22977 0.24564 0.25000 0.25000 0.25004 0.25578 0.30324 0.30472 0.31657 0.32513 0.33649 0.33957 0.34059 0.34072 0.34080 0.34222 0.34381 0.34483 0.34485 0.34509 0.34544 0.35341 0.40533 0.42317 0.49588 0.51410 0.83976 0.93810 RFO step: Lambda=-2.52147654D-06. 1 2 3 0.00162354 0.00000521 0.00000000 0.00000329 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.81727 2.65173 2.81733 2.65173 2.36381 2.36382 2.89302 2.89312 2.08693 2.08690 2.08980 2.08980 2.08980 2.08978 2.85801 2.85799 2.08570 2.08568 2.07672 2.08568 2.08570 2.07672 2.01925 2.01917 1.93346 1.91365 1.91368 1.91356 1.91362 1.87495 1.85523 1.89652 1.89650 1.96420 1.96428 1.88513 1.85533 1.89640 1.89649 1.96419 1.96426 1.88517 2.14245 1.92645 2.21425 2.14248 1.92643 2.21427 1.92300 1.92257 1.91451 1.87145 1.91597 1.91594 1.92290 1.92268 1.91451 1.87144 1.91600 1.91591 -3.14141 1.02378 -1.02334 -0.00353 -3.13785 3.14112 -1.02410 1.02301 -0.00097 -3.14106 3.14140 -1.06771 1.06730 -1.02749 1.04659 -3.10159 1.02702 3.10110 -1.04708 3.14129 1.06730 -1.06775 1.02695 -1.04705 3.10109 -1.02747 -3.10147 1.04668 1.02554 -1.03568 3.13668 -2.10841 2.11356 0.00273 1.02850 -1.03271 3.13962 -2.11152 2.11046 -0.00040 -0.00019 -0.00017 -0.00020 -0.00017 0.00017 0.00017 0.00017 0.00015 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00024 0.00025 0.00000 0.00006 0.00017 0.00002 0.00004 0.00017 0.00021 0.00023 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00006 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00005 0.00000 0.00004 -0.00005 0.00001 0.00004 -0.00011 0.00012 -0.00007 0.00002 0.00006 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00015 -0.00017 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00004 0.00020 0.00017 0.00016 -0.00014 -0.00017 -0.00018 0.00006 0.00002 0.00004 -0.00002 -0.00005 -0.00004 -0.00179 -0.00038 -0.00186 -0.00038 0.00035 0.00035 0.00028 0.00025 0.00025 0.00025 0.00036 0.00035 0.00037 0.00036 0.00035 0.00035 0.00008 0.00012 0.00015 0.00010 0.00010 0.00015 0.00087 0.00089 -0.00073 0.00018 0.00022 0.00022 0.00028 -0.00014 0.00032 0.00062 0.00066 -0.00037 -0.00034 -0.00080 0.00025 0.00071 0.00065 -0.00036 -0.00032 -0.00082 -0.00015 0.00005 0.00010 -0.00016 0.00006 0.00010 -0.00009 0.00029 -0.00046 0.00009 0.00013 0.00006 0.00005 0.00014 -0.00045 0.00009 0.00010 0.00008 0.00000 -0.00009 0.00015 0.00346 -0.00365 0.00001 0.00011 -0.00011 0.00080 -0.00079 0.00051 0.00126 -0.00031 0.00042 0.00118 -0.00039 0.00049 0.00125 -0.00033 -0.00058 -0.00141 0.00018 -0.00048 -0.00130 0.00029 -0.00060 -0.00142 0.00017 0.00408 0.00385 0.00389 -0.00339 -0.00363 -0.00359 0.00101 0.00078 0.00088 -0.00066 -0.00089 -0.00079 0.00031 -0.00021 0.00034 -0.00021 -0.00013 -0.00014 0.00036 0.00031 0.00008 0.00009 0.00004 0.00004 0.00003 0.00004 0.00036 0.00037 -0.00004 -0.00004 0.00035 -0.00004 -0.00004 0.00035 0.00027 0.00033 0.00057 -0.00004 -0.00007 -0.00002 -0.00006 -0.00042 0.00044 -0.00013 -0.00012 -0.00006 -0.00010 -0.00003 0.00043 -0.00011 -0.00010 -0.00007 -0.00011 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00005 -0.00007 -0.00006 -0.00014 0.00037 -0.00004 -0.00004 -0.00007 -0.00007 -0.00013 0.00037 -0.00004 -0.00004 -0.00002 -0.00012 0.00006 0.00009 -0.00011 0.00002 0.00012 -0.00005 0.00001 -0.00001 -0.00009 -0.00001 -0.00017 0.00024 0.00032 0.00016 -0.00034 -0.00025 -0.00041 0.00024 0.00014 0.00033 -0.00008 -0.00018 0.00002 0.00048 0.00038 0.00058 0.00030 -0.00007 0.00011 0.00009 -0.00029 -0.00010 0.00017 -0.00020 -0.00002 0.00014 -0.00023 -0.00004 -0.00148 -0.00060 -0.00153 -0.00059 0.00022 0.00021 0.00064 0.00055 0.00033 0.00034 0.00039 0.00039 0.00040 0.00040 0.00071 0.00073 0.00004 0.00008 0.00050 0.00006 0.00006 0.00050 0.00113 0.00122 -0.00016 0.00014 0.00015 0.00020 0.00021 -0.00056 0.00077 0.00049 0.00054 -0.00043 -0.00043 -0.00082 0.00068 0.00060 0.00055 -0.00043 -0.00043 -0.00086 -0.00013 0.00008 0.00008 -0.00015 0.00010 0.00006 -0.00016 0.00023 -0.00060 0.00046 0.00009 0.00001 -0.00002 0.00007 -0.00059 0.00047 0.00006 0.00004 -0.00001 -0.00021 0.00021 0.00355 -0.00375 0.00003 0.00024 -0.00015 0.00081 -0.00080 0.00042 0.00126 -0.00048 0.00066 0.00150 -0.00024 0.00015 0.00099 -0.00074 -0.00035 -0.00127 0.00052 -0.00055 -0.00148 0.00031 -0.00012 -0.00104 0.00074 0.00438 0.00377 0.00400 -0.00331 -0.00391 -0.00369 0.00118 0.00058 0.00086 -0.00052 -0.00112 -0.00083 2.81580 2.65113 2.81580 2.65114 2.36403 2.36403 2.89366 2.89368 2.08726 2.08725 2.09019 2.09019 2.09020 2.09018 2.85872 2.85871 2.08574 2.08576 2.07722 2.08574 2.08576 2.07722 2.02038 2.02038 1.93330 1.91379 1.91383 1.91376 1.91383 1.87439 1.85599 1.89701 1.89704 1.96377 1.96384 1.88431 1.85601 1.89701 1.89705 1.96376 1.96383 1.88431 2.14233 1.92653 2.21433 2.14233 1.92653 2.21433 1.92284 1.92280 1.91391 1.87191 1.91606 1.91596 1.92289 1.92275 1.91392 1.87191 1.91606 1.91594 -3.14143 1.02357 -1.02314 0.00002 3.14158 3.14115 -1.02387 1.02286 -0.00016 3.14132 -3.14137 -1.06645 1.06683 -1.02683 1.04809 -3.10183 1.02717 3.10209 -1.04782 3.14094 1.06603 -1.06723 1.02639 -1.04852 3.10140 -1.02759 -3.10251 1.04742 1.02991 -1.03190 3.14067 -2.11171 2.10965 -0.00095 1.02968 -1.03214 3.14048 -2.11203 2.10934 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000095 0.007644 0.001623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.260321e-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 R21 R22 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 6 8 7 9 8 9 6 7 12 13 14 15 16 17 10 11 18 19 20 21 22 23 1.4908 1.4032 1.4909 1.4032 1.2509 1.2509 1.5309 1.531 1.1044 1.1043 1.1059 1.1059 1.1059 1.1059 1.5124 1.5124 1.1037 1.1037 1.099 1.1037 1.1037 1.099 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 7 6 6 6 7 7 12 1 1 1 5 5 14 2 2 2 5 5 16 1 1 3 2 2 4 8 8 8 18 18 19 9 9 9 21 21 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 7 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 3 10 10 4 11 11 18 19 20 19 20 20 21 22 23 22 23 23 115.6943 115.6897 110.779 109.644 109.6459 109.6389 109.6421 107.4265 106.2968 108.6625 108.6613 112.5406 112.5448 108.01 106.3025 108.656 108.6611 112.5396 112.544 108.0124 122.7536 110.3776 126.8673 122.7552 110.3763 126.8685 110.1798 110.1552 109.6934 107.2263 109.7771 109.7754 110.1743 110.1615 109.6934 107.2257 109.7789 109.7733 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 8 6 6 9 9 9 7 7 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 6 6 6 8 8 7 7 7 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 5 14 15 3 10 5 16 17 4 11 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 21 22 23 21 22 -179.9898 58.6582 -58.6333 -0.2025 180.2143 179.9727 -58.6767 58.6141 -0.0558 180.0303 -180.011 -61.175 61.152 -58.871 59.965 -177.708 58.8438 177.6798 -59.9932 179.9827 61.1515 -61.1774 58.8397 -59.9915 177.6796 -58.8699 -177.701 59.9701 58.759 -59.3399 179.7184 -120.8029 121.0983 0.1566 58.9285 -59.1701 179.8867 -120.981 120.9204 -DE/DX = 0.0|-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 = 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85935 0.94973 0.86694 0.99538 1.19823 1.26701 0.11321 0.37798 0.45513 1.13231 0.85935 0.94947 0.86706 0.99471 1.19913 1.26690 0.11328 0.37891 0.45520 1.13249 0.85920 0.97601 0.84253 1.30851 1.08104 1.00662 0.43421 0.20879 0.37499 1.13249 0.85920 0.97600 0.84242 1.30917 1.08047 1.00665 0.43428 0.20844 0.37503 1.17420 0.81419 0.72448 0.61040 0.85474 0.89546 0.95013 0.05704 0.13275 0.21827 1.17429 0.81425 0.74563 0.59006 0.77501 0.86956 0.98716 0.00990 0.09004 0.20595 1.17429 0.81425 0.74526 0.58962 0.77563 0.86925 0.98683 0.00904 0.09201 0.20378 1.17458 0.81405 0.81223 0.19053 0.84648 0.89321 0.72797 0.06155 0.06063 0.15372 1.17458 0.81405 0.81217 0.19090 0.84700 0.89248 0.72822 0.06154 0.06087 0.15393 1.17413 0.81429 0.72847 0.70220 0.90391 0.91902 0.94183 0.17561 0.19082 0.21151 1.17413 0.81429 0.72846 0.70220 0.90324 0.91958 0.94185 0.17520 0.19139 0.21158 0.51369 0.25534 0.51398 0.25482 0.51704 0.26034 0.51704 0.25992 0.51708 0.26130 0.51712 0.26062 0.50781 0.24586 0.50784 0.24579 0.50822 0.24630 0.50785 0.24577 0.50783 0.24579 0.50819 0.24644 0.0048 3.3157 -0.0133 3.3157 -66.6570 -73.6954 -62.1776 0.0444 -0.0300 0.0646 0.8530 -6.1854 5.3324 0.0444 -0.0300 0.0646 -0.6579 2.4103 -0.0382 0.1417 83.0552 0.1271 0.0159 -1.8677 -0.0390 0.0489 -4017.8294 -347.5238 -88.0456 1.2440 -0.4517 -0.1712 -0.0282 0.0358 -0.0715 -881.1149 -701.3029 -62.1180 0.6365 -0.0039 -0.0848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.1,9.1/rA:23OOO1O1CCCC3C3CCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834313 0.000000 2.330890 6.531851 0.000000 6.531709 2.330910 7.701419 0.000000 2.418105 2.418262 4.236951 4.236987 0.000000 1.490837 3.795469 2.741906 5.188951 1.530921 0.000000 3.795394 1.490867 5.189059 2.741850 1.530975 2.520040 0.000000 1.403233 6.133048 1.250875 7.638653 3.724131 2.450654 4.958499 0.000000 6.132989 1.403234 7.638723 1.250877 3.724236 4.958483 2.450619 7.373301 0.000000 2.394650 7.199006 2.474280 8.918986 4.796508 3.776378 6.187677 1.512393 8.519724 0.000000 7.199017 2.394622 8.919090 2.474284 4.796662 6.187716 3.776350 8.519773 1.512381 9.534238 0.000000 2.641097 2.640932 4.634235 4.635205 1.104355 2.167959 2.167941 3.972312 3.972265 4.850196 4.851196 0.000000 2.640892 2.641230 4.635463 4.634507 1.104342 2.167974 2.167973 3.972061 3.972240 4.851823 4.851076 1.780353 0.000000 2.121480 4.165482 2.686411 5.262919 2.205597 1.105873 2.814650 2.708537 5.190003 4.098843 6.492664 2.544071 3.107847 0.000000 2.121466 4.165624 2.688535 5.262085 2.205650 1.105873 2.814532 2.708338 5.189864 4.101032 6.492520 3.107884 2.544335 1.789453 0.000000 4.165458 2.121423 5.261949 2.688080 2.205634 2.814464 1.105874 5.189949 2.708519 6.491871 4.100085 2.544197 3.107851 2.658202 3.204181 0.000000 4.165535 2.121484 5.263367 2.686615 2.205682 2.814731 1.105866 5.190027 2.708141 6.493323 4.099575 3.107856 2.544164 3.204772 2.658371 1.789476 0.000000 2.657581 7.220507 3.182001 9.052089 4.890510 4.069696 6.329178 2.158045 8.567594 1.103704 9.493307 4.691304 5.018478 4.285327 4.643234 6.568813 6.807717 0.000000 2.661656 7.227780 3.183145 9.058611 4.896946 4.074690 6.335719 2.157725 8.574803 1.103694 9.500801 5.023552 4.699519 4.645738 4.291708 6.812632 6.576310 1.777022 0.000000 3.338583 8.172854 2.633425 9.776899 5.755824 4.588909 7.075795 2.148303 9.459989 1.098952 10.533737 5.853743 5.856562 4.778274 4.781953 7.309661 7.312193 1.801850 1.801824 0.000000 7.222782 2.658756 9.054760 3.182800 4.892643 6.331458 4.071459 8.569940 2.157957 9.496002 1.103694 5.019575 4.694226 6.809243 6.571842 4.643983 4.287978 9.494874 9.334935 10.519527 0.000000 7.225612 2.660419 9.056208 3.182362 4.895169 6.333599 4.072898 8.572621 2.157802 9.498165 1.103703 4.696915 5.022753 6.573364 6.811180 4.288863 4.644821 9.329623 9.505040 10.520813 1.777014 0.000000 8.172845 3.338568 9.776984 2.633434 5.755966 7.075808 4.588880 9.460022 2.148293 10.533729 1.098953 5.855691 5.854852 7.311273 7.310503 4.780695 4.779304 10.516584 10.523686 11.511339 1.801864 1.801809 0.000000 4.2026581 0.2903422 0.2739375 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3624 LenP2D= 12237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.22D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.834115585847 -573.751749956770 0.082365629077 -574.030021242660 -0.278271285890 -574.030409080945 -0.000387838285 -574.090624470927 -0.060215389982 -574.140005846715 -0.049381375788 -574.140469489543 -0.000463642828 -574.140497803145 -0.000028313602 -574.140501729191 -0.000003926046 -574.140584544276 -0.000082815085 -574.140583644510 0.000000899765 -574.140584691864 -0.000001047354 -574.140584702695 -0.000000010830 -574.140584706351 -0.000000003656 -574.140584706394 -0.000000000043 -574.140584706407 -0.000000000013 -574.140584706403 0.000000000004 -574.140584706 17 5.723358578279e+02 -2.538606586723e+03 7.951671465674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86880585e-03 1.30449138e+00 -5.23561062e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003541589 0.023676034 -0.000123891 -0.001861512 0.024575201 -0.000113054 -0.004789608 -0.043242788 0.000032406 0.004987844 -0.043371440 -0.000117179 -0.001887316 0.014815369 0.000113878 -0.029943306 -0.015601929 -0.000202048 0.029664768 -0.017359829 -0.000116509 0.024377207 0.030048973 0.000073300 -0.024473896 0.030004103 0.000242886 0.007304358 -0.001326713 0.000147336 -0.007353423 -0.001425569 0.000041017 0.000193358 0.001295544 0.006675650 0.000227230 0.001289588 -0.006677945 0.000802046 -0.007365469 0.003777653 0.000984092 -0.007362166 -0.003697453 -0.000787512 -0.007354376 0.003777795 -0.000977535 -0.007370474 -0.003802411 -0.000943071 0.007782248 0.002594594 -0.000910855 0.007789214 -0.002686786 0.003403560 -0.002552403 0.000019722 0.000872420 0.007821297 -0.002630501 0.000895460 0.007783278 0.002643663 -0.003325897 -0.002547694 0.000027876 0.043371440 0.012803249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.153117422731 -574.153162529316 -0.000045106585 -574.153152754186 0.000009775130 -574.153163893431 -0.000011139245 -574.153164234697 -0.000000341266 -574.153164272270 -0.000000037573 -574.153164273443 -0.000000001173 -574.153164273472 -0.000000000028 -574.153164273488 -0.000000000017 -574.153164273 9 5.715482529796e+02 -2.518505563254e+03 7.858039353811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.809046 -18.809043 -18.764578 -18.764578 -10.034095 -10.034091 -9.964209 -9.964197 -9.914098 -9.912000 -9.911997 -1.010582 -1.010174 -0.933963 -0.933027 -0.742860 -0.702293 -0.683158 -0.633120 -0.558276 -0.527728 -0.503813 -0.460645 -0.446524 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0.00146 0.32933 -0.03203 0.00094 0.16146 -0.01547 -0.87960 -0.40374 0.99847 -0.72114 0.45240 0.18174 -0.24885 -0.33703 -0.56152 0.00340 0.00535 -0.00243 1.33933 1.48913 -0.06814 -0.87502 -0.00349 -0.11602 -0.42609 0.34438 0.18055 -0.15553 -0.15769 -0.04498 0.02705 -0.05087 -0.04267 -0.00968 0.01440 -0.08988 -0.08919 0.01498 -0.00660 -0.00609 -0.02483 -0.02557 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13243 0.85927 0.95387 0.89316 0.97637 1.17398 1.25966 0.15116 0.39054 0.46703 1.13243 0.85927 0.95387 0.89317 0.97628 1.17405 1.25966 0.15113 0.39058 0.46703 1.13254 0.85916 0.97746 0.85755 1.30858 1.05869 1.00679 0.44485 0.21652 0.38321 1.13254 0.85916 0.97746 0.85755 1.30867 1.05859 1.00679 0.44489 0.21648 0.38321 1.17423 0.81421 0.72539 0.61970 0.84584 0.88897 0.94968 0.05468 0.12477 0.21386 1.17442 0.81421 0.74609 0.61849 0.75557 0.84686 0.97860 0.02671 0.09091 0.21056 1.17442 0.81421 0.74609 0.61851 0.75531 0.84710 0.97859 0.02665 0.09098 0.21056 1.17470 0.81406 0.81434 0.21969 0.82747 0.88105 0.71263 0.05583 0.04785 0.16365 1.17470 0.81406 0.81434 0.21968 0.82762 0.88090 0.71263 0.05578 0.04790 0.16365 1.17417 0.81433 0.72699 0.71483 0.90099 0.90719 0.93804 0.17806 0.18293 0.21234 1.17417 0.81433 0.72699 0.71483 0.90087 0.90731 0.93804 0.17796 0.18302 0.21234 0.51007 0.25883 0.51007 0.25881 0.51210 0.25941 0.51212 0.25945 0.51212 0.25945 0.51211 0.25940 0.50298 0.24828 0.50302 0.24845 0.50537 0.24789 0.50300 0.24834 0.50300 0.24839 0.50537 0.24790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C H H H H H H H H H H H H -0.257459 -0.257469 -0.245362 -0.245362 -0.411348 -0.262423 -0.262427 0.288740 0.288742 -0.749853 -0.749863 0.231106 0.231125 0.228491 0.228433 0.228433 0.228491 0.248741 0.248522 0.246738 0.248659 0.248608 0.246736 0.00000 -7.39442965e-04 1.33273533e+00 4.33338499e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0019 3.3875 0.0110 3.3875 -65.2338 -72.4886 -62.6625 0.0036 -0.0118 -0.0276 1.5612 -5.6936 4.1324 0.0036 -0.0118 -0.0276 -0.1068 3.6375 0.2248 0.1212 94.3262 0.3990 0.0181 -1.8316 0.1165 0.0045 -4059.1996 -360.5214 -89.0220 -0.8173 0.5251 -1.2556 -0.5587 0.6368 -0.3435 -889.1239 -727.0356 -64.2513 -0.5818 0.2622 -0.3597 0 -574.1531643 7.749E-9 1.894E-4 1.1607229,-4.2330844,3.0723615,0.0026924,-0.0088001,-0.0204845 C01 [X(C7H12O4)] -0.0007394 1.3327353 0.0043334 @ 0.000029275 -0.000351721 -0.000249057 -0.000009118 -0.000363076 0.000052425 -0.000013247 -0.000178151 -0.000336748 0.000015494 -0.000172992 0.000074667 -0.000037865 -0.000089622 -0.000001163 0.000293518 0.000346959 -0.000022043 -0.000284022 0.000358088 0.000014097 -0.000239661 0.000134825 0.000943377 0.000237918 0.000141080 -0.000208667 0.000001680 0.000312722 -0.000299700 -0.000009361 0.000311237 0.000068503 0.000005272 0.000104860 0.000060958 0.000003149 0.000104343 -0.000065849 -0.000010068 -0.000105168 0.000062701 -0.000031621 -0.000109957 -0.000059431 0.000025953 -0.000114077 0.000056543 0.000021729 -0.000108932 -0.000062243 -0.000049874 -0.000050505 0.000031316 0.000054228 0.000051075 -0.000041486 0.000135595 -0.000111074 -0.000025202 0.000009834 -0.000010520 -0.000036633 -0.000013861 0.000010658 0.000038676 -0.000134948 -0.000110055 0.000004959 148.0725 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.1,9.1/rA:23OOO1O1CCCC3C3CCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000069409 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.1,9.1/rA:23OOO1O1CCCC3C3CCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26427.inp" -scrdir="/scratch/" chk=000069409-Freq.chk nprocshared=8 mem=31GB #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 000069409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000945 0.000190 0.006173 0.002086 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.336118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.0002248460 134 312 134 43 43 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.1,9.1/rA:23OOO1O1CCCC3C3CCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834312 0.000000 2.330891 6.531852 0.000000 6.531708 2.330910 7.701419 0.000000 2.418104 2.418263 4.236951 4.236987 0.000000 1.490837 3.795468 2.741907 5.188951 1.530920 0.000000 3.795394 1.490866 5.189060 2.741849 1.530975 2.520040 0.000000 1.403233 6.133047 1.250876 7.638653 3.724131 2.450654 4.958499 0.000000 6.132988 1.403234 7.638724 1.250877 3.724236 4.958482 2.450618 7.373301 0.000000 2.394651 7.199006 2.474280 8.918985 4.796508 3.776378 6.187677 1.512393 8.519724 0.000000 7.199017 2.394623 8.919090 2.474283 4.796663 6.187716 3.776350 8.519773 1.512381 9.534239 0.000000 2.641096 2.640932 4.634236 4.635205 1.104354 2.167958 2.167942 3.972311 3.972265 4.850195 4.851197 0.000000 2.640892 2.641229 4.635464 4.634507 1.104342 2.167974 2.167973 3.972061 3.972240 4.851823 4.851077 1.780353 0.000000 2.121480 4.165482 2.686412 5.262920 2.205597 1.105873 2.814651 2.708537 5.190003 4.098843 6.492665 2.544071 3.107848 0.000000 2.121465 4.165623 2.688536 5.262084 2.205649 1.105873 2.814531 2.708338 5.189863 4.101032 6.492519 3.107883 2.544335 1.789453 0.000000 4.165457 2.121423 5.261949 2.688080 2.205634 2.814463 1.105874 5.189949 2.708520 6.491870 4.100086 2.544197 3.107851 2.658202 3.204180 0.000000 4.165535 2.121484 5.263368 2.686614 2.205682 2.814731 1.105866 5.190027 2.708141 6.493323 4.099575 3.107857 2.544164 3.204773 2.658371 1.789476 0.000000 2.657581 7.220506 3.182002 9.052088 4.890509 4.069696 6.329178 2.158044 8.567594 1.103704 9.493307 4.691303 5.018478 4.285326 4.643234 6.568813 6.807716 0.000000 2.661656 7.227779 3.183145 9.058610 4.896946 4.074690 6.335719 2.157725 8.574803 1.103694 9.500801 5.023552 4.699519 4.645738 4.291708 6.812631 6.576310 1.777022 0.000000 3.338584 8.172854 2.633425 9.776899 5.755824 4.588909 7.075796 2.148303 9.459990 1.098952 10.533738 5.853743 5.856563 4.778274 4.781953 7.309661 7.312194 1.801851 1.801824 0.000000 7.222781 2.658756 9.054760 3.182800 4.892643 6.331457 4.071459 8.569940 2.157957 9.496001 1.103694 5.019575 4.694226 6.809243 6.571841 4.643983 4.287978 9.494873 9.334934 10.519527 0.000000 7.225612 2.660419 9.056209 3.182362 4.895169 6.333598 4.072898 8.572621 2.157803 9.498165 1.103704 4.696915 5.022753 6.573364 6.811179 4.288864 4.644821 9.329622 9.505040 10.520813 1.777015 0.000000 8.172844 3.338568 9.776985 2.633434 5.755966 7.075808 4.588880 9.460022 2.148293 10.533729 1.098953 5.855692 5.854852 7.311274 7.310502 4.780696 4.779305 10.516583 10.523686 11.511339 1.801865 1.801810 0.000000 C7H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.1,9.1/rA:23OOO1O1CCCC3C3CCHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 4.2026593 0.2903422 0.2739375 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3624 LenP2D= 12237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.22D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.851806653460 -573.717880939421 0.133925714038 -574.027416665307 -0.309535725886 -574.019222208581 0.008194456726 -574.111813754022 -0.092591545442 -574.152267064086 -0.040453310064 -574.153071515161 -0.000804451075 -574.153108990185 -0.000037475024 -574.153115239312 -0.000006249127 -574.153164194056 -0.000048954744 -574.153164239608 -0.000000045551 -574.153164241851 -0.000000002243 -574.153164253997 -0.000000012147 -574.153164255899 -0.000000001902 -574.153164256090 -0.000000000191 -574.153164256094 -0.000000000004 -574.153164256 16 5.715482504664e+02 -2.518505591550e+03 7.858039519814e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 4160749568 MDV= 4119764470 LenX= 4119764470 LenY= 4119746073 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147527. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 1.20D+02 4.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 1.11D+02 2.79D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 3.65D-01 9.13D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 1.14D-04 1.72D-03. 39 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 5.25D-09 9.15D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 5.69D-13 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.492 0.000 86.496 -0.009 0.011 61.351 154.225 0.000 174.898 -0.030 0.072 96.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT416.800S Sat Jun 3 12:38:29 2017 -18.80905 -18.80904 -18.76458 -18.76458 -10.03409 -10.03409 -9.96421 -9.96420 -9.91410 -9.91200 -9.91200 -1.01058 -1.01017 -0.93396 -0.93303 -0.74286 -0.70229 -0.68316 -0.63312 -0.55828 -0.52773 -0.50381 -0.46064 -0.44652 -0.43793 -0.43261 -0.41064 -0.40827 -0.40689 -0.38822 -0.37145 -0.36749 -0.35836 -0.34458 -0.34441 -0.32863 -0.31111 -0.30919 -0.30692 -0.26312 -0.25975 -0.23106 -0.23030 -0.04923 -0.04912 0.02479 0.06138 0.07635 0.09924 0.10430 0.11942 0.11985 0.12795 0.13279 0.13864 0.15216 0.16358 0.16495 0.17173 0.17266 0.18045 0.19016 0.20470 0.20716 0.22506 0.23598 0.23863 0.24382 0.24860 0.26290 0.26958 0.27005 0.27400 0.28572 0.30438 0.31118 0.33437 0.37016 0.37617 0.38126 0.38922 0.43674 0.44974 0.46230 0.46935 0.49415 0.51802 0.55907 0.58448 0.63725 0.64820 0.68471 0.68891 0.71848 0.74349 0.81691 0.82794 0.83454 0.84552 0.85262 0.86183 0.86280 0.91822 0.94937 0.96493 0.98576 1.01569 1.03244 1.04240 1.05238 1.07813 1.09308 1.10000 1.10186 1.12616 1.18675 1.26368 1.26770 1.34921 1.61848 1.62799 1.69316 1.69636 22.35601 22.37021 22.46424 22.54658 22.60241 22.60439 22.63258 41.49114 41.49827 41.51363 41.51549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C H H H H H H H H H H H H -0.257459 -0.257469 -0.245362 -0.245362 -0.411348 -0.262423 -0.262427 0.288741 0.288742 -0.749853 -0.749863 0.231106 0.231125 0.228491 0.228433 0.228433 0.228491 0.248740 0.248522 0.246739 0.248659 0.248608 0.246736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.257459 -0.257469 -0.245362 -0.245362 0.050883 0.194501 0.194497 0.288741 0.288742 -0.005852 -0.005861 0.00000 1.92378563e-05 -1.33274082e+00 -1.46520472e-04 1.22491955e+02 3.00880484e-04 8.64960782e+01 -9.47623434e-03 1.05506226e-02 6.13513240e+01 -44.8203 -43.9583 -12.2188 -4.1820 -3.8886 0.0003 0.0009 0.0010 22.5430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.4996 -43.9551 22.1944 26.6022 58.7235 70.0320 95.7228 151.5868 180.1795 187.3808 206.0344 275.0026 384.4930 422.7365 467.9078 564.5881 565.0138 615.0547 615.4519 770.0468 824.1685 836.5564 862.0530 938.4215 957.2508 999.6073 1011.6030 1041.4408 1041.5128 1081.0210 1093.8830 1122.5627 1181.2088 1199.1329 1209.6093 1259.3859 1272.6521 1281.0256 1362.2436 1379.3600 1382.5030 1391.1337 1453.1915 1453.3291 1454.1386 1454.1520 1471.7674 1477.7123 1490.9139 1653.2412 1656.2145 2999.9918 3003.0736 3008.8336 3008.8356 3023.6668 3055.5624 3062.5234 3096.1738 3096.2110 3097.5335 3145.8118 3145.8529 1.0622 1.0425 4.4543 8.0960 4.6393 3.0771 1.9513 4.9491 3.4267 2.4886 8.0636 3.5693 3.7169 3.6010 3.5782 2.9921 3.0023 4.7344 5.1722 1.0744 5.7742 6.6140 1.1969 5.8068 3.1742 2.1539 2.7526 1.6697 1.6685 2.4318 4.4591 1.6022 1.1433 3.4493 3.7715 1.1909 1.0786 1.2963 1.3219 1.2560 1.2721 1.6027 1.0623 1.0622 1.0470 1.0470 1.0796 1.0806 1.0855 9.2818 9.3531 1.0567 1.0583 1.0369 1.0369 1.0588 1.1047 1.1083 1.0976 1.0973 1.1063 1.1008 1.1008 0.0012 0.0012 0.0013 0.0034 0.0094 0.0089 0.0105 0.0670 0.0655 0.0515 0.2017 0.1590 0.3237 0.3791 0.4616 0.5619 0.5647 1.0552 1.1543 0.3754 2.3109 2.7271 0.5240 3.0129 1.7137 1.2680 1.6596 1.0670 1.0664 1.6743 3.1437 1.1896 0.9398 2.9222 3.2513 1.1129 1.0293 1.2534 1.4453 1.4080 1.4326 1.8274 1.3218 1.3218 1.3044 1.3045 1.3778 1.3902 1.4216 14.9471 15.1161 5.6033 5.6234 5.5310 5.5308 5.7031 6.0766 6.1242 6.1992 6.1978 6.2538 6.4185 6.4186 1.5415 0.0045 0.4980 0.0000 0.0149 0.0000 1.2454 9.7068 17.5322 0.0000 0.0695 3.7058 18.6612 12.5798 0.2393 0.0003 5.6970 5.8704 6.4090 4.0027 25.0919 14.1161 0.0000 85.9929 2.9013 214.1197 3.3231 0.0007 19.2387 29.0388 0.8840 3.7205 0.0002 705.7158 3.8652 0.0528 0.0000 14.8197 0.5347 65.4221 42.2034 2.4244 8.0379 48.3091 0.3941 36.6165 0.8199 2.4678 15.5050 65.3264 327.0203 4.2740 22.5911 3.9490 1.9505 23.9813 14.0121 0.0001 6.7236 0.0082 64.9518 16.9949 3.5372 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 0.04 -0.05 0.00 -0.04 0.04 0.00 0.04 0.04 0.00 -0.04 0.04 0.00 0.04 0.04 -0.24 0.28 0.24 0.24 -0.28 0.24 0.00 0.00 -0.39 -0.22 -0.25 0.21 0.22 0.25 0.21 0.00 0.00 -0.35 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.20 0.26 0.25 0.21 -0.26 0.24 0.00 0.00 -0.32 0.23 0.29 -0.27 -0.23 -0.29 -0.27 0.00 0.00 0.36 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.19 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 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