Gaussian 09 GINC-KIMIK2026 CBGUSER 000029116 EM64L-G09RevD.01 3-May-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,9,5,3,4,7,6,2,1/E:(2,3)/CRV:7.3,8.3/rA:28OCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2;s4s6;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26449.inp" -scrdir="/scratch/" chk=000029116.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029116 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 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 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 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 2 28 6 8 9 4 5 11 12 7 13 14 10 15 16 7 17 18 19 20 21 22 23 24 25 26 27 1.4287 0.9725 1.5131 1.5307 1.5306 1.5319 1.5309 1.0978 1.0976 1.5022 1.0969 1.0971 1.521 1.096 1.096 1.3425 1.0893 1.0864 1.0955 1.0966 1.0963 1.0963 1.0967 1.0954 1.0947 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 6 6 8 4 4 4 5 5 11 3 3 3 7 7 13 3 3 3 10 10 15 2 2 7 4 4 6 2 2 2 19 19 20 2 2 2 22 22 23 5 5 5 25 25 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 28 6 8 9 8 9 9 5 11 12 11 12 12 7 13 14 13 14 14 10 15 16 15 16 16 7 17 17 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 108.1078 110.7311 107.9752 107.9659 109.8069 109.7219 110.6101 113.0478 109.2712 109.3119 109.212 109.1595 106.6362 112.8976 109.3961 109.1662 108.1177 110.5955 106.4545 111.3694 109.7771 109.7738 109.2976 109.2481 107.2821 126.4219 115.5326 118.0455 123.6073 116.1824 120.2095 111.9312 110.9079 110.8894 108.3572 108.2321 106.3095 110.8882 110.9192 111.9339 106.3032 108.228 108.3539 111.0098 111.0027 110.2407 108.3211 108.0799 108.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 28 28 28 1 1 8 8 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 13 13 14 14 3 3 3 15 15 15 16 16 16 2 2 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 2 2 2 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 6 8 9 7 17 7 17 7 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 13 14 7 13 14 7 13 14 10 15 16 10 15 16 10 15 16 6 18 6 18 6 18 25 26 27 25 26 27 25 26 27 4 18 4 18 -179.9549 59.8001 -59.8197 0.8477 -179.1663 119.9935 -60.0205 -118.2328 61.7532 -179.3164 59.5354 -58.3411 59.8599 -61.2883 -179.1648 -61.3816 177.4702 59.5937 58.4196 -59.4556 179.3907 179.1873 61.3121 -59.8416 -59.5209 -177.3961 61.4502 179.025 58.5882 -57.5345 -59.1322 -179.569 64.3083 57.2202 -63.2166 -179.3392 -179.4746 59.3401 -58.3537 58.6494 -62.536 179.7702 -57.5842 -178.7696 63.5366 116.5083 -63.8094 -122.3266 57.3557 -6.1376 173.5447 60.3012 -60.2387 -179.9669 -178.2339 61.2262 -58.502 -61.1263 178.3337 58.6056 179.8618 0.1917 -0.1239 -179.794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4305 LenP2D= 14552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.19D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00332 0.00352 0.00363 0.00380 0.00493 0.00597 0.01302 0.01551 0.01581 0.02837 0.03496 0.03543 0.04071 0.04532 0.04818 0.04921 0.05459 0.05536 0.05537 0.05587 0.05617 0.05646 0.05666 0.07257 0.07490 0.08316 0.08441 0.09306 0.12227 0.12263 0.12850 0.14256 0.15964 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16068 0.16219 0.16312 0.16517 0.16825 0.18067 0.21788 0.21913 0.22009 0.22577 0.22794 0.28771 0.29366 0.29416 0.30345 0.30553 0.31532 0.33391 0.33871 0.33948 0.33972 0.34010 0.34051 0.34059 0.34098 0.34128 0.34174 0.34187 0.34237 0.34280 0.34286 0.34443 0.34963 0.35404 0.35990 0.39829 0.53618 0.57754 RFO step: Lambda=-1.06426815D-07. 1 2 3 0.00299045 0.00000377 0.00000000 0.00000237 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.80713 1.87258 2.87402 2.93059 2.93005 2.93458 2.92111 2.09496 2.09679 2.86067 2.10030 2.09481 2.91768 2.09633 2.09655 2.56226 2.08063 2.07600 2.08909 2.08481 2.09384 2.09390 2.08479 2.08908 2.09088 2.09081 2.08953 1.88574 1.86326 1.90566 1.90544 1.92490 1.92450 1.93838 1.96942 1.90501 1.90704 1.91450 1.90861 1.85579 1.97105 1.88547 1.91060 1.90935 1.92264 1.86114 1.97054 1.90566 1.90404 1.91277 1.91289 1.85429 2.18849 1.99854 2.09615 2.17898 2.04698 2.05720 1.94092 1.91490 1.93528 1.89279 1.88039 1.89838 1.93482 1.91476 1.94139 1.89812 1.88067 1.89290 1.93646 1.93689 1.94702 1.87745 1.88152 1.88172 -3.13922 1.06314 -1.05901 -0.01090 3.12861 2.05740 -1.08627 -2.07871 1.06081 3.05620 0.96223 -1.13511 1.01404 -1.07993 3.10592 -1.12491 3.06431 0.96697 1.12491 -0.97173 -3.06604 -3.11649 1.07006 -1.02425 -0.97730 -3.07394 1.11493 3.07579 0.96170 -1.05845 -1.07409 3.09500 1.07485 0.94856 -1.16553 3.09751 3.13434 1.00202 -1.01754 1.00637 -1.12594 3.13768 -1.02250 3.12836 1.10880 2.09937 -1.03424 -2.08333 1.06625 -0.04287 3.10670 1.04104 -1.04526 3.13921 -3.11382 1.08306 -1.01565 -1.08529 3.11159 1.01288 -3.13861 -0.00505 0.00517 3.13873 -0.00019 0.00003 0.00002 0.00004 0.00005 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00028 -0.00001 -0.00008 -0.00006 -0.00012 -0.00022 0.00002 0.00003 0.00006 0.00013 0.00010 0.00006 0.00007 0.00002 0.00001 -0.00008 0.00006 0.00003 0.00001 0.00007 0.00008 0.00009 0.00006 0.00001 0.00003 0.00002 0.00006 0.00016 0.00006 0.00017 0.00018 -0.00007 -0.00007 -0.00025 0.00002 0.00016 0.00004 -0.00008 -0.00014 0.00000 0.00007 0.00014 0.00017 -0.00029 0.00002 -0.00012 -0.00010 0.00005 0.00001 -0.00003 -0.00002 0.00009 0.00000 0.00018 -0.00018 -0.00001 -0.00025 0.00026 0.00012 0.00011 -0.00014 0.00008 0.00000 -0.00018 -0.00018 0.00013 0.00013 -0.00020 0.00001 0.00011 -0.00003 -0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00049 -0.00053 -0.00044 -0.00047 -0.00041 -0.00026 -0.00021 -0.00068 -0.00062 0.00017 -0.00008 0.00016 0.00003 -0.00022 0.00002 0.00034 0.00009 0.00033 -0.00049 -0.00021 -0.00051 -0.00035 -0.00007 -0.00037 -0.00066 -0.00038 -0.00068 0.00034 0.00057 0.00054 0.00037 0.00059 0.00056 0.00048 0.00070 0.00068 0.00047 0.00053 0.00039 0.00030 0.00037 0.00022 0.00043 0.00049 0.00035 0.00306 0.00270 0.00308 0.00272 0.00278 0.00242 -0.00040 -0.00043 -0.00043 -0.00042 -0.00045 -0.00046 -0.00034 -0.00037 -0.00037 -0.00028 0.00008 -0.00035 0.00002 -0.00027 0.00003 0.00011 0.00020 0.00023 -0.00006 0.00005 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00006 -0.00004 0.00001 -0.00004 -0.00004 0.00000 -0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00003 -0.00004 -0.00017 0.00000 -0.00001 0.00009 0.00009 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00007 -0.00008 0.00005 0.00008 -0.00008 -0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00003 -0.00009 0.00012 0.00012 -0.00002 -0.00009 -0.00018 0.00004 0.00006 -0.00003 -0.00001 0.00013 0.00009 0.00003 -0.00018 0.00009 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00052 -0.00053 -0.00052 -0.00035 -0.00036 -0.00040 -0.00042 -0.00028 -0.00030 -0.00022 -0.00010 -0.00031 -0.00007 0.00006 -0.00016 -0.00024 -0.00011 -0.00033 0.00016 -0.00003 0.00008 0.00000 -0.00019 -0.00008 0.00017 -0.00002 0.00009 -0.00015 -0.00024 -0.00017 -0.00010 -0.00019 -0.00012 -0.00013 -0.00022 -0.00015 0.00034 0.00031 0.00039 0.00029 0.00026 0.00034 0.00032 0.00029 0.00036 0.00183 0.00166 0.00184 0.00167 0.00178 0.00161 -0.00003 0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00001 -0.00035 -0.00018 -0.00033 -0.00016 -0.00055 0.00002 0.00003 0.00014 0.00011 -0.00028 0.00008 0.00002 0.00005 0.00016 0.00011 0.00004 0.00007 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00003 0.00003 0.00008 0.00007 0.00002 -0.00003 0.00003 0.00002 0.00002 0.00012 -0.00011 0.00017 0.00017 0.00001 0.00002 -0.00025 0.00005 0.00018 0.00001 -0.00008 -0.00016 -0.00002 0.00013 0.00006 0.00022 -0.00021 -0.00006 -0.00016 -0.00006 0.00005 -0.00002 -0.00003 0.00002 0.00005 -0.00003 0.00009 -0.00006 0.00011 -0.00027 0.00017 -0.00007 0.00015 -0.00008 0.00006 0.00000 -0.00006 -0.00010 0.00016 -0.00006 -0.00011 0.00000 0.00009 -0.00006 -0.00003 0.00002 0.00003 0.00002 0.00002 -0.00101 -0.00105 -0.00096 -0.00081 -0.00077 -0.00066 -0.00062 -0.00095 -0.00091 -0.00005 -0.00018 -0.00015 -0.00003 -0.00016 -0.00013 0.00011 -0.00002 0.00001 -0.00033 -0.00024 -0.00043 -0.00035 -0.00026 -0.00045 -0.00049 -0.00040 -0.00059 0.00020 0.00033 0.00037 0.00026 0.00040 0.00044 0.00035 0.00048 0.00053 0.00081 0.00085 0.00077 0.00059 0.00063 0.00056 0.00075 0.00078 0.00071 0.00490 0.00436 0.00492 0.00438 0.00456 0.00403 -0.00043 -0.00042 -0.00044 -0.00043 -0.00041 -0.00043 -0.00037 -0.00036 -0.00038 -0.00064 -0.00010 -0.00068 -0.00014 2.80658 1.87261 2.87405 2.93072 2.93015 2.93430 2.92118 2.09499 2.09684 2.86083 2.10041 2.09485 2.91775 2.09634 2.09657 2.56223 2.08065 2.07603 2.08906 2.08484 2.09392 2.09397 2.08481 2.08905 2.09091 2.09083 2.08956 1.88586 1.86315 1.90583 1.90560 1.92492 1.92451 1.93813 1.96947 1.90520 1.90705 1.91442 1.90845 1.85577 1.97119 1.88553 1.91082 1.90914 1.92258 1.86098 1.97048 1.90571 1.90402 1.91274 1.91290 1.85434 2.18847 1.99863 2.09608 2.17909 2.04670 2.05737 1.94086 1.91504 1.93520 1.89285 1.88039 1.89833 1.93473 1.91492 1.94133 1.89801 1.88067 1.89300 1.93640 1.93687 1.94703 1.87748 1.88154 1.88174 -3.14023 1.06208 -1.05997 -0.01171 3.12784 2.05673 -1.08689 -2.07967 1.05989 3.05615 0.96206 -1.13526 1.01401 -1.08008 3.10578 -1.12480 3.06429 0.96697 1.12458 -0.97197 -3.06647 -3.11684 1.06980 -1.02470 -0.97779 -3.07434 1.11434 3.07598 0.96203 -1.05809 -1.07383 3.09540 1.07529 0.94891 -1.16504 3.09803 3.13515 1.00287 -1.01676 1.00697 -1.12531 3.13824 -1.02176 3.12915 1.10951 2.10427 -1.02987 -2.07841 1.07063 -0.03831 3.11073 1.04061 -1.04568 3.13877 -3.11425 1.08265 -1.01609 -1.08567 3.11124 1.01250 -3.13924 -0.00514 0.00449 3.13859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000020 0.009471 0.002990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.255146e-07 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 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 2 28 6 8 9 4 5 11 12 7 13 14 10 15 16 7 17 18 19 20 21 22 23 24 25 26 27 1.4855 0.9909 1.5209 1.5508 1.5505 1.5529 1.5458 1.1086 1.1096 1.5138 1.1114 1.1085 1.544 1.1093 1.1094 1.3559 1.101 1.0986 1.1055 1.1032 1.108 1.108 1.1032 1.1055 1.1064 1.1064 1.1057 -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 = 0.0|-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 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 6 6 8 4 4 4 5 5 11 3 3 3 7 7 13 3 3 3 10 10 15 2 2 7 4 4 6 2 2 2 19 19 20 2 2 2 22 22 23 5 5 5 25 25 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 28 6 8 9 8 9 9 5 11 12 11 12 12 7 13 14 13 14 14 10 15 16 15 16 16 7 17 17 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 108.0447 106.7568 109.1865 109.1736 110.2888 110.2655 111.0607 112.8394 109.1493 109.2653 109.6927 109.3552 106.3288 112.933 108.0293 109.4693 109.3975 110.1592 106.6354 112.9037 109.1866 109.0935 109.5936 109.6003 106.2428 125.3914 114.508 120.1005 124.8466 117.2832 117.8687 111.2066 109.7155 110.8832 108.449 107.7384 108.7694 110.8573 109.7075 111.2334 108.7543 107.7544 108.4554 110.9509 110.9758 111.5559 107.57 107.8032 107.8146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 28 28 28 1 1 8 8 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 13 13 14 14 3 3 3 15 15 15 16 16 16 2 2 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 2 2 2 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 6 8 9 7 17 7 17 7 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 13 14 7 13 14 7 13 14 10 15 16 10 15 16 10 15 16 6 18 6 18 6 18 25 26 27 25 26 27 25 26 27 4 18 4 -179.8643 60.9133 -60.6766 -0.6246 179.2564 117.8802 -62.2387 -119.1014 60.7797 175.1074 55.132 -65.037 58.1003 -61.8752 177.9559 -64.4525 175.572 55.4031 64.4524 -55.676 -175.6714 -178.5616 61.31 -58.6854 -55.9953 -176.1237 63.8809 176.2297 55.1013 -60.6449 -61.5411 177.3306 61.5843 54.3486 -66.7798 177.474 179.5846 57.4117 -58.3007 57.661 -64.5119 179.7757 -58.585 179.2421 63.5297 120.2851 -59.2573 -119.3659 61.0917 -2.4565 178.0011 59.647 -59.8891 179.8632 -178.4089 62.055 -58.1927 -62.1827 178.2812 58.0336 -179.829 -0.2891 0.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,5,3,4,7,6,2,1/E:(2,3)/CRV:7.3,8.3/rA:28OCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2;s4s6;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428674 0.000000 5.105146 4.885534 0.000000 4.328988 3.941335 1.531879 0.000000 6.594290 6.293172 1.530868 2.554686 0.000000 2.420965 1.513116 3.567002 2.508337 4.881504 0.000000 2.827602 2.550324 2.528666 1.502240 3.895228 1.342542 0.000000 2.394531 1.530666 5.475861 4.825634 6.874454 2.490394 3.577570 0.000000 2.394343 1.530610 6.015142 4.814334 7.307642 2.489051 3.564559 2.516963 0.000000 7.531888 7.345023 2.520675 3.898002 1.520982 6.033904 5.049176 7.742249 8.508468 0.000000 5.046219 4.716492 1.097807 2.159143 2.157496 3.497416 2.767923 5.000209 5.972859 2.745462 0.000000 4.988693 5.080585 1.097619 2.159524 2.156682 3.955880 2.753754 5.729317 6.283836 2.736118 1.760653 0.000000 4.773821 4.541410 2.160064 1.096893 2.786228 3.205209 2.117718 5.633276 5.210381 4.190912 3.064214 2.506259 0.000000 4.850381 4.147466 2.157271 1.097102 2.774549 2.635337 2.149387 4.907693 4.846779 4.187307 2.509769 3.062508 1.757426 0.000000 6.954600 6.431527 2.163370 2.797347 1.095991 4.957333 4.198978 6.934116 7.339893 2.148574 2.504627 3.064835 3.129164 2.567631 0.000000 6.909140 6.698663 2.163362 2.789648 1.096036 5.285500 4.183928 7.475298 7.588191 2.147975 3.065568 2.510361 2.571898 3.101579 1.765280 0.000000 3.401458 2.212918 3.783806 2.701778 4.887130 1.089316 2.089076 2.807480 2.819107 6.092851 3.622046 4.426938 3.464235 2.365641 4.719199 5.356267 0.000000 2.497764 2.801447 2.893365 2.208425 4.309547 2.109594 1.086383 3.890977 3.867348 5.308442 3.224200 2.683535 2.517074 3.098388 4.836675 4.489494 3.062244 0.000000 3.362905 2.189905 5.712571 5.023070 6.982457 2.760716 3.990145 1.095514 2.798941 7.887156 5.168101 6.152649 5.884835 4.863174 6.869785 7.636201 2.633681 4.542118 0.000000 2.658532 2.177948 5.051226 4.706020 6.469031 2.757302 3.545351 1.096590 3.477013 7.156439 4.440877 5.225606 5.604120 4.897863 6.608232 7.159754 3.158599 3.765910 1.777458 0.000000 2.648752 2.177481 6.483989 5.833782 7.916411 3.452135 4.500653 1.096279 2.769381 8.750196 6.016436 6.645325 6.582184 5.964669 8.014853 8.495523 3.825092 4.652645 1.775803 1.754860 0.000000 2.649119 2.177410 6.954896 5.824434 8.303221 3.451131 4.490363 2.768764 1.096269 9.448791 6.862456 7.139004 6.216759 5.913601 8.375603 8.597342 3.833510 4.632986 3.149661 3.767091 2.568948 0.000000 2.657877 2.178089 6.014510 4.687022 7.240154 2.756036 3.523479 3.477147 1.096653 8.522194 6.170347 6.225984 4.851197 4.793611 7.323814 7.361940 3.177423 3.724226 3.816154 4.325652 3.767326 1.754832 0.000000 3.362714 2.189829 6.254144 5.010884 7.428111 2.758903 3.977248 2.799479 1.095435 8.673808 6.154640 6.694947 5.460658 4.797935 7.297137 7.751057 2.646085 4.520328 2.636317 3.816160 3.151395 1.775687 1.777408 0.000000 7.485217 7.506989 2.782136 4.208844 2.169230 6.300664 5.194337 7.957087 8.727862 1.094669 3.108888 2.543806 4.396760 4.738484 3.066915 2.503670 6.538565 5.226855 8.243553 7.316476 8.904354 9.613572 8.697381 9.022839 0.000000 7.526748 7.267794 2.781513 4.213818 2.169105 6.026130 5.206114 7.447463 8.511396 1.094619 2.553104 3.094080 4.746179 4.405747 2.504907 3.066414 6.024691 5.528921 7.534588 6.773793 8.443704 9.414336 8.664774 8.633716 1.774770 0.000000 8.552751 8.314844 3.471826 4.705943 2.159387 6.948907 5.977708 8.732752 9.411668 1.094429 3.748348 3.741586 4.870243 4.862959 2.475945 2.475875 6.919737 6.281283 8.813815 8.179668 9.761253 10.385561 9.385846 9.516808 1.771915 1.771882 0.000000 0.972451 1.962239 6.053354 5.295519 7.552024 3.257318 3.793307 2.544552 2.544497 8.453991 5.939106 5.910209 5.731428 5.778141 7.904010 7.878786 4.140497 3.447350 3.552609 2.915246 2.372302 2.372819 2.914443 3.552781 8.384198 8.407319 9.487341 0.000000 3.3163602 0.4038772 0.3958964 -9.87931 -9.87914 -9.87860 -9.87691 -9.87019 -0.94059 -0.73244 -0.71490 -0.68217 -0.63284 -0.62391 -0.57135 -0.52728 -0.50920 -0.49154 -0.43219 -0.42190 -0.40568 -0.38628 -0.37575 -0.36942 -0.36271 -0.35482 -0.34754 -0.32955 -0.32226 -0.30831 -0.30332 -0.29093 -0.28631 -0.27280 -0.27203 -0.25848 -0.21562 -0.20033 -0.00119 0.05087 0.09536 0.10094 0.11481 0.11914 0.12772 0.13504 0.13532 0.14377 0.15392 0.16500 0.16916 0.17801 0.18131 0.18605 0.18801 0.19140 0.19650 0.20138 0.20682 0.21978 0.22075 0.22274 0.23887 0.24901 0.25355 0.27596 0.28012 0.28557 0.29709 0.30247 0.30989 0.31526 0.32863 0.34030 0.35604 0.36328 0.38767 0.38963 0.41417 0.41948 0.43259 0.43952 0.44530 0.45217 0.48847 0.50100 0.50993 0.52530 0.54311 0.56291 0.62626 0.64689 0.65893 0.68374 0.75449 0.81983 0.83513 0.87769 0.91120 0.92416 0.94858 0.95311 0.97480 1.00451 1.01539 1.03014 1.05245 1.06398 1.08825 1.09452 1.10381 1.12406 1.13189 1.13488 1.16671 1.19782 1.21758 1.25091 1.26588 1.30400 1.36026 1.39994 1.46101 1.76619 22.43214 22.53011 22.56686 22.62258 22.63132 22.65982 22.67771 22.69447 22.76314 41.55204 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74772 -9.95411 -9.88270 -9.88100 -9.88016 -9.87931 -9.87914 -9.87860 -9.87691 -9.87019 -0.94059 -0.73244 -0.71490 -0.68217 -0.63284 -0.62391 -0.57135 -0.52728 -0.50920 -0.49154 -0.43219 -0.42190 -0.40568 -0.38628 -0.37575 -0.36942 -0.36271 -0.35482 -0.34754 -0.32955 -0.32226 -0.30831 -0.30332 -0.29093 -0.28631 -0.27280 -0.27203 -0.25848 -0.21562 -0.20033 -0.00119 0.05087 0.09536 0.10094 0.11481 0.11914 0.12772 0.13504 0.13532 0.14377 0.15392 0.16500 0.16916 0.17801 0.18131 0.18605 0.18801 0.19140 0.19650 0.20138 0.20682 0.21978 0.22075 0.22274 0.23887 0.24901 0.25355 0.27596 0.28012 0.28557 0.29709 0.30247 0.30989 0.31526 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13227 0.85951 0.93953 0.91484 1.09920 1.33304 1.03771 0.31804 0.52117 0.30374 1.17443 0.81398 0.75076 0.44307 0.91506 0.89432 0.72083 0.12982 -0.00276 -0.05783 1.17429 0.81424 0.72857 0.58880 0.86255 0.88863 0.91642 0.03531 0.14617 0.19337 1.17424 0.81417 0.72706 0.63470 0.87718 0.89438 0.91863 0.08000 0.16072 0.18059 1.17426 0.81426 0.72660 0.58799 0.86557 0.89294 0.91594 0.06103 0.13256 0.19069 1.17441 0.81401 0.75328 0.47717 0.89323 0.79047 0.92436 0.03184 0.25124 0.16270 1.17443 0.81404 0.75538 0.48279 0.89657 0.75342 0.94437 0.02337 0.20428 0.13972 1.17424 0.81424 0.72938 0.67742 0.91878 0.88381 0.92055 0.21392 0.15976 0.23049 1.17424 0.81424 0.72934 0.67706 0.89034 0.90525 0.92742 0.17241 0.18129 0.25056 1.17422 0.81434 0.72680 0.66942 0.90264 0.89898 0.92081 0.18541 0.18068 0.22570 0.51753 0.27595 0.51852 0.28510 0.51623 0.28362 0.51902 0.28090 0.51968 0.27990 0.51925 0.28205 0.52073 0.24163 0.51822 0.19910 0.51394 0.27510 0.51118 0.23883 0.51554 0.28680 0.51561 0.28669 0.51111 0.23842 0.51397 0.27438 0.51549 0.27195 0.51552 0.27218 0.51624 0.26691 0.49868 0.16656 -1.1569 0.2068 -1.0570 1.5807 -54.7265 -65.2528 -63.8095 -2.8829 0.3226 0.1911 6.5364 -3.9899 -2.5466 -2.8829 0.3226 0.1911 -60.7699 -3.0474 2.8512 -4.3833 3.9241 12.7263 -4.2805 -1.3831 3.1371 -4.2412 -3272.4050 -346.0998 -232.5039 -70.7920 -89.9326 -9.2065 -3.9763 -11.4076 5.0802 -633.9614 -588.8258 -100.1136 11.8628 -9.5843 -6.5122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,5,3,4,7,6,2,1/E:(2,3)/CRV:7.3,8.3/rA:28OCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2;s4s6;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485467 0.000000 5.031295 4.941658 0.000000 4.261087 3.972600 1.552914 0.000000 6.529767 6.372538 1.545782 2.581563 0.000000 2.412953 1.520865 3.641680 2.544717 4.975482 0.000000 2.752768 2.557352 2.556390 1.513799 3.931852 1.355887 0.000000 2.475027 1.550800 5.555399 4.875380 6.994005 2.520651 3.595686 0.000000 2.474594 1.550514 6.106478 4.882780 7.423973 2.520059 3.603480 2.556805 0.000000 7.511130 7.472143 2.575066 3.962472 1.543969 6.175042 5.130724 7.910875 8.667210 0.000000 5.029125 4.812386 1.108606 2.184034 2.184805 3.604156 2.816221 5.115656 6.105795 2.806360 0.000000 4.849663 5.089365 1.109572 2.186257 2.181165 3.998821 2.762777 5.756476 6.320630 2.808705 1.775339 0.000000 4.713409 4.582013 2.171452 1.111431 2.767334 3.247230 2.155096 5.694646 5.277957 4.215782 3.087891 2.542115 0.000000 4.820593 4.192544 2.188127 1.108527 2.832739 2.671932 2.162651 4.965273 4.945160 4.263970 2.524555 3.100631 1.780319 0.000000 6.924747 6.530704 2.178799 2.801160 1.109329 5.055691 4.230956 7.084872 7.479135 2.182475 2.542107 3.094634 3.072278 2.598018 0.000000 6.792271 6.735738 2.177678 2.806768 1.109446 5.344215 4.195486 7.557026 7.656054 2.182648 3.096116 2.529587 2.531760 3.167036 1.774818 0.000000 3.415372 2.216871 3.930223 2.788135 5.065678 1.101023 2.132622 2.844089 2.831969 6.316477 3.798261 4.540040 3.537651 2.450856 4.902236 5.498642 0.000000 2.336591 2.763331 2.906620 2.241219 4.332532 2.106620 1.098571 3.849073 3.866605 5.370525 3.246698 2.668558 2.599632 3.134340 4.861523 4.493937 3.092694 0.000000 3.443833 2.206223 5.792967 5.064658 7.113849 2.772018 3.995950 1.105498 2.856410 8.066036 5.278027 6.185557 5.937114 4.909344 7.032976 7.734816 2.646057 4.500675 0.000000 2.682283 2.185507 5.105004 4.730210 6.565099 2.778657 3.538963 1.103234 3.509980 7.306197 4.532339 5.227323 5.641769 4.926574 6.739254 7.219674 3.208468 3.689962 1.791975 0.000000 2.781765 2.204019 6.578638 5.896187 8.047074 3.489214 4.535778 1.108012 2.780124 8.935179 6.151314 6.687629 6.654628 6.032734 8.176506 8.583202 3.852903 4.630323 1.787793 1.797624 0.000000 2.776084 2.203459 7.046114 5.900578 8.420089 3.488709 4.539576 2.784244 1.108042 9.606383 6.991759 7.173472 6.300720 6.016279 8.518360 8.667665 3.846491 4.640460 3.184196 3.780704 2.547271 0.000000 2.685890 2.185145 6.076513 4.737793 7.317962 2.773208 3.548786 3.510261 1.103221 8.637011 6.273812 6.234026 4.900238 4.885062 7.421233 7.389572 3.183303 3.720092 3.870021 4.342868 3.780636 1.797468 0.000000 3.444021 2.206305 6.360363 5.079432 7.568910 2.776331 4.009348 2.852045 1.105494 8.858458 6.301261 6.750293 5.521736 4.895226 7.460563 7.845198 2.637589 4.521655 2.708277 3.868925 3.170367 1.787996 1.792034 0.000000 7.434991 7.613547 2.840051 4.287790 2.197669 6.433278 5.278400 8.094302 8.862315 1.106448 3.163075 2.621168 4.452953 4.828737 3.108442 2.548805 6.750892 5.289037 8.391256 7.431878 9.057381 9.743893 8.791511 9.183584 0.000000 7.558666 7.433302 2.842307 4.285120 2.197953 6.195682 5.308216 7.654477 8.710433 1.106407 2.621639 3.174487 4.783533 4.474774 2.548159 3.108767 6.272972 5.608088 7.746792 6.965219 8.672468 9.612046 8.819567 8.856569 1.785344 0.000000 8.539377 8.455600 3.539152 4.780590 2.204763 7.101986 6.067713 8.923397 9.585385 1.105733 3.824862 3.823672 4.894447 4.958247 2.531728 2.530889 7.160293 6.352578 9.020550 8.351930 9.966386 10.558841 9.511500 9.720993 1.787456 1.787552 0.000000 0.990929 2.024963 5.992366 5.250782 7.502529 3.275603 3.740547 2.644011 2.641699 8.440715 5.938874 5.766797 5.687559 5.782361 7.902716 7.770424 4.185869 3.294031 3.675459 2.948384 2.531974 2.523525 2.951580 3.671917 8.326494 8.452615 9.483380 0.000000 3.2698769 0.3945664 0.3874777 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4291 LenP2D= 14475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.34D-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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.035995197886 -428.138152102951 -0.102156905065 -428.354377967162 -0.216225864211 -428.359303823022 -0.004925855860 -428.363102848513 -0.003799025490 -428.363468308583 -0.000365460070 -428.363479239740 -0.000010931157 -428.363480586959 -0.000001347219 -428.363532337032 -0.000051750073 -428.363532447149 -0.000000110117 -428.363532443765 0.000000003384 -428.363532451951 -0.000000008186 -428.363532452383 -0.000000000432 -428.363532452422 -0.000000000039 -428.363532452433 -0.000000000011 -428.363532452 15 4.266059158265e+02 -2.058791958726e+03 6.726914598699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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. -4.55171419e-01 8.13739348e-02 -4.15873375e-01 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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021692061 -0.002981599 0.028054610 -0.000486095 -0.001870790 -0.020362230 0.001057651 -0.002313093 -0.000462421 -0.003254025 -0.000388540 -0.000182582 -0.003222570 0.002160574 0.002299791 -0.006637297 0.002526482 0.003111638 0.005974787 -0.002317061 0.002184389 0.000949012 0.008077228 -0.005694767 -0.003630668 -0.008442165 -0.004070695 0.005833526 -0.000188565 -0.001293938 -0.002148946 0.005944759 -0.002532854 0.000130842 0.002218408 0.007335205 0.004880027 -0.007389319 0.003723292 -0.001201311 -0.001174659 -0.007231105 -0.000891628 -0.002942430 -0.007716626 0.000902340 -0.007896972 0.002458821 -0.002315759 -0.000245265 -0.007930781 -0.003469861 0.002388151 0.007853946 -0.000272932 0.000336490 -0.006221241 0.005441467 0.001526087 0.001391684 -0.008920549 0.000362530 0.000368785 -0.007972210 0.004256239 0.000056630 0.004072080 -0.003636874 0.001866993 -0.000693508 -0.001372920 -0.006071517 0.000730904 0.002145679 0.006938738 -0.001031043 0.006877433 -0.002521014 0.008094817 0.000131250 -0.001441153 -0.013611112 0.004208942 0.006088404 0.028054610 0.006291433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.370350967556 -428.370365176680 -0.000014209123 -428.370365187646 -0.000000010967 -428.370365207820 -0.000000020173 -428.370365209842 -0.000000002022 -428.370365210157 -0.000000000315 -428.370365210182 -0.000000000026 -428.370365210180 0.000000000002 -428.370365210 8 4.260090867546e+02 -2.046020687313e+03 6.667265009439e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749873 -9.959074 -9.885671 -9.885554 -9.885158 -9.885115 -9.884060 -9.883969 -9.881757 -9.875587 -0.918656 -0.726384 -0.709393 -0.676012 -0.628822 -0.620449 -0.568590 -0.521347 -0.505286 -0.485719 -0.423726 -0.416507 -0.399235 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 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0.50800 0.24383 0.50959 0.27967 0.51084 0.27885 0.51085 0.27884 0.51140 0.27430 0.49056 0.17702 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 24 25 26 27 28 O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.480299 0.220957 -0.348318 -0.453446 -0.346033 -0.284104 -0.167035 -0.706803 -0.707689 -0.694630 0.202594 0.193544 0.191994 0.197738 0.194383 0.192547 0.234429 0.279850 0.210815 0.247616 0.197735 0.197912 0.248161 0.210743 0.210309 0.210310 0.214300 0.332421 0.00000 -5.10396561e-01 1.00796584e-01 -3.78637960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2973 0.2562 -0.9624 1.6355 -54.5964 -65.4631 -63.3747 -2.6873 0.0744 0.4709 6.5483 -4.3184 -2.2299 -2.6873 0.0744 0.4709 -59.3109 -3.1018 5.6425 -3.9829 4.3332 13.3536 -7.5080 -0.7783 3.5273 -4.3815 -3369.4277 -347.9354 -234.4041 -68.0847 -95.8514 -12.1353 -6.7357 -26.2807 4.5186 -650.7698 -599.9356 -100.9519 11.4655 -12.7201 -8.6867 0 -428.3703652 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0.000009885 0.000012962 0.000007001 -0.000005359 0.000004016 0.000007935 -0.000007658 0.000007897 -0.000015735 0.000004321 -0.000006089 -0.000008237 -0.000023055 0.000024791 0.000009775 124.09570000000001 AuxInfo=1/0/N:10,8,9,5,3,4,7,6,2,1/E:(2,3)/CRV:7.3,8.3/rA:28OCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2;s4s6;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000029116 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,9,5,3,4,7,6,2,1/E:(2,3)/CRV:7.3,8.3/rA:28OCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2;s4s6;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26957.inp" -scrdir="/scratch/" chk=000029116-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029116 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 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 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| 0.000300 0.000060 0.060836 0.019260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.239727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.9147572294 136 312 136 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,5,3,4,7,6,2,1/E:(2,3)/CRV:7.3,8.3/rA:28OCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2;s4s6;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485467 0.000000 5.031294 4.941658 0.000000 4.261086 3.972599 1.552914 0.000000 6.529766 6.372537 1.545782 2.581563 0.000000 2.412953 1.520865 3.641680 2.544716 4.975482 0.000000 2.752768 2.557352 2.556390 1.513798 3.931851 1.355887 0.000000 2.475027 1.550799 5.555399 4.875380 6.994005 2.520651 3.595685 0.000000 2.474594 1.550514 6.106477 4.882779 7.423972 2.520059 3.603480 2.556804 0.000000 7.511129 7.472143 2.575067 3.962472 1.543969 6.175042 5.130724 7.910875 8.667210 0.000000 5.029124 4.812386 1.108606 2.184034 2.184805 3.604156 2.816221 5.115656 6.105795 2.806360 0.000000 4.849663 5.089365 1.109571 2.186258 2.181164 3.998821 2.762778 5.756476 6.320630 2.808705 1.775338 0.000000 4.713408 4.582012 2.171451 1.111431 2.767334 3.247230 2.155096 5.694645 5.277956 4.215782 3.087891 2.542116 0.000000 4.820593 4.192544 2.188126 1.108527 2.832739 2.671932 2.162651 4.965273 4.945159 4.263970 2.524555 3.100631 1.780319 0.000000 6.924747 6.530704 2.178799 2.801161 1.109330 5.055691 4.230956 7.084872 7.479134 2.182475 2.542107 3.094634 3.072279 2.598018 0.000000 6.792270 6.735738 2.177677 2.806768 1.109445 5.344215 4.195486 7.557026 7.656053 2.182648 3.096115 2.529586 2.531760 3.167036 1.774818 0.000000 3.415372 2.216871 3.930223 2.788135 5.065678 1.101022 2.132622 2.844089 2.831969 6.316477 3.798262 4.540040 3.537650 2.450856 4.902237 5.498642 0.000000 2.336591 2.763330 2.906619 2.241218 4.332532 2.106620 1.098571 3.849073 3.866604 5.370525 3.246698 2.668558 2.599632 3.134340 4.861523 4.493937 3.092694 0.000000 3.443833 2.206222 5.792967 5.064658 7.113849 2.772018 3.995950 1.105498 2.856409 8.066037 5.278028 6.185558 5.937114 4.909344 7.032976 7.734816 2.646057 4.500675 0.000000 2.682284 2.185507 5.105004 4.730210 6.565099 2.778657 3.538964 1.103234 3.509980 7.306197 4.532340 5.227323 5.641769 4.926574 6.739254 7.219674 3.208468 3.689962 1.791976 0.000000 2.781766 2.204019 6.578638 5.896187 8.047074 3.489214 4.535778 1.108012 2.780124 8.935179 6.151314 6.687630 6.654628 6.032734 8.176507 8.583202 3.852903 4.630323 1.787794 1.797624 0.000000 2.776085 2.203460 7.046113 5.900578 8.420089 3.488709 4.539576 2.784243 1.108042 9.606383 6.991759 7.173473 6.300720 6.016279 8.518360 8.667665 3.846491 4.640460 3.184195 3.780704 2.547271 0.000000 2.685890 2.185145 6.076512 4.737793 7.317962 2.773208 3.548786 3.510260 1.103221 8.637012 6.273812 6.234027 4.900238 4.885062 7.421234 7.389572 3.183302 3.720092 3.870020 4.342867 3.780636 1.797468 0.000000 3.444021 2.206306 6.360362 5.079432 7.568909 2.776332 4.009348 2.852045 1.105494 8.858458 6.301262 6.750293 5.521736 4.895226 7.460563 7.845198 2.637589 4.521655 2.708277 3.868926 3.170368 1.787995 1.792034 0.000000 7.434991 7.613546 2.840052 4.287790 2.197669 6.433278 5.278400 8.094302 8.862314 1.106448 3.163074 2.621167 4.452953 4.828737 3.108442 2.548805 6.750892 5.289037 8.391256 7.431878 9.057381 9.743893 8.791511 9.183584 0.000000 7.558666 7.433302 2.842308 4.285120 2.197954 6.195682 5.308216 7.654477 8.710432 1.106407 2.621639 3.174487 4.783533 4.474774 2.548159 3.108766 6.272972 5.608088 7.746792 6.965219 8.672469 9.612046 8.819568 8.856569 1.785345 0.000000 8.539377 8.455600 3.539152 4.780590 2.204763 7.101986 6.067714 8.923397 9.585385 1.105733 3.824862 3.823672 4.894448 4.958248 2.531729 2.530889 7.160293 6.352578 9.020551 8.351930 9.966386 10.558842 9.511500 9.720993 1.787457 1.787552 0.000000 0.990929 2.024963 5.992366 5.250781 7.502529 3.275603 3.740547 2.644010 2.641699 8.440715 5.938874 5.766797 5.687559 5.782361 7.902716 7.770423 4.185869 3.294031 3.675458 2.948384 2.531973 2.523525 2.951580 3.671917 8.326494 8.452615 9.483380 0.000000 C9H18O 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 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,5,3,4,7,6,2,1/E:(2,3)/CRV:7.3,8.3/rA:28OCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2;s4s6;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2698772 0.3945664 0.3874778 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= 4656 NPrTT= 22842 LenC2= 4291 LenP2D= 14475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.34D-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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.061757434500 -428.152778200007 -0.091020765507 -428.357360106036 -0.204581906029 -428.364995303836 -0.007635197800 -428.369839576942 -0.004844273106 -428.370408471707 -0.000568894764 -428.370422072851 -0.000013601145 -428.370423721167 -0.000001648316 -428.370407863931 0.000015857236 -428.370408010010 -0.000000146079 -428.370408005428 0.000000004582 -428.370408022980 -0.000000017552 -428.370408023798 -0.000000000818 -428.370408023880 -0.000000000082 -428.370408023892 -0.000000000012 -428.370408024 15 4.260089045968e+02 -2.046020360923e+03 6.667262910733e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692336. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 1.35D+02 7.76D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 2.16D+01 1.59D+00. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 4.41D-02 2.00D-02. 82 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 6.82D-06 2.61D-04. 31 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 4.29D-10 2.01D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 9.81D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 368 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.216 -2.833 86.418 6.478 0.888 90.135 186.923 -9.012 131.689 20.273 2.223 161.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT816.400S Wed May 3 11:02:48 2017 -18.74987 -9.95908 -9.88568 -9.88557 -9.88515 -9.88512 -9.88407 -9.88399 -9.88176 -9.87559 -0.91866 -0.72639 -0.70940 -0.67602 -0.62883 -0.62045 -0.56859 -0.52135 -0.50529 -0.48572 -0.42373 -0.41651 -0.39924 -0.38101 -0.37098 -0.36517 -0.35988 -0.35414 -0.34478 -0.32733 -0.32135 -0.30786 -0.30166 -0.28939 -0.28418 -0.27179 -0.27040 -0.26257 -0.21421 -0.20082 -0.00469 0.04629 0.09298 0.09716 0.10506 0.11426 0.12392 0.12660 0.13201 0.13991 0.15223 0.16030 0.16618 0.17013 0.17693 0.17863 0.18295 0.18687 0.19279 0.19502 0.19903 0.20775 0.21532 0.21874 0.23430 0.24416 0.24887 0.27120 0.27969 0.28321 0.29531 0.29951 0.30835 0.31312 0.32525 0.33830 0.35114 0.36169 0.37233 0.38632 0.40869 0.41436 0.42325 0.43239 0.43956 0.44301 0.48167 0.49408 0.50041 0.51859 0.53444 0.57068 0.62439 0.63112 0.66648 0.67731 0.74810 0.81234 0.83029 0.87262 0.90945 0.91540 0.93901 0.94670 0.96945 0.99975 1.00798 1.02177 1.04457 1.05352 1.08008 1.08845 1.09947 1.10519 1.12281 1.13321 1.15690 1.17605 1.20407 1.24098 1.25630 1.30766 1.35082 1.39440 1.45230 1.74265 22.42644 22.52594 22.56078 22.61866 22.62375 22.64595 22.66672 22.68234 22.75311 41.53554 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 24 25 26 27 28 O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.480262 0.220869 -0.348272 -0.453574 -0.346034 -0.284136 -0.167062 -0.706706 -0.707739 -0.694720 0.202598 0.193547 0.192041 0.197756 0.194392 0.192557 0.234448 0.279871 0.210789 0.247599 0.197731 0.197944 0.248194 0.210753 0.210334 0.210333 0.214323 0.332426 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.147836 0.220869 0.047873 -0.063776 0.040914 -0.049688 0.112810 -0.050586 -0.050848 -0.059731 0.00000 -5.12377639e-01 6.07998424e-02 -3.84259009e-01 1.38215606e+02 -2.83342092e+00 8.64176288e+01 6.47811610e+00 8.88037634e-01 9.01351833e+01 -4.3955 -0.0006 0.0006 0.0008 6.3176 17.4756 34.3672 61.8972 67.3572 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0752 61.7539 67.3549 88.6488 124.0251 184.8359 198.7432 222.3943 237.5029 251.9907 262.3275 268.9381 327.7203 340.5666 391.2647 420.8307 438.2741 493.0663 569.4495 726.0624 748.3891 783.8895 821.3207 885.5232 905.4531 908.1035 918.1343 939.4033 982.4873 995.2718 1004.9468 1043.2674 1070.1887 1097.6380 1106.8057 1129.2761 1171.0491 1175.4192 1208.2477 1241.2554 1265.6869 1277.1832 1286.8204 1297.9388 1320.3585 1346.7776 1351.4960 1369.4990 1388.7964 1389.6162 1454.4332 1458.8936 1460.1215 1465.9462 1470.8544 1476.8205 1478.3076 1479.6312 1487.0590 1689.4158 2949.4076 2962.2650 2968.9315 2971.7383 2972.4004 2972.9474 2999.3828 3011.3563 3040.5248 3059.3262 3066.4841 3069.5843 3069.9057 3079.5460 3094.5354 3098.5680 3116.2957 3559.6103 2.8073 2.8071 2.0827 2.4256 2.3301 2.3867 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