Gaussian 09 GINC-KIMIK2123 CBGUSER 000052833 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 255.05519999999984 0 1 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,13,14,11,16,15,17,2,1,3/E:(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:37ClClOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s14;s2s13;s3s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24143.inp" -scrdir="/scratch/" chk=000052833.chk nprocshared=8 mem=31GB #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 000052833 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 35 35 16 12 12 12 12 12 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 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 3 0 0 0 0 0 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 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 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 15 16 17 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 14 32 33 34 16 35 15 36 17 17 1.7257 1.7257 1.3651 0.9728 1.5319 1.5301 1.0969 1.0972 1.5317 1.0976 1.0975 1.5303 1.0967 1.0966 1.5307 1.0975 1.0977 1.5286 1.0968 1.0969 1.508 1.0977 1.0974 1.5204 1.0963 1.0962 1.3866 1.3866 1.0947 1.0946 1.0947 1.3949 1.0873 1.3948 1.0873 1.3948 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 17 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 13 10 10 10 32 32 33 11 11 16 11 11 15 1 1 14 2 2 13 3 3 15 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 14 14 32 33 34 33 34 34 16 35 35 15 36 36 14 17 17 13 17 17 15 16 16 108.4566 113.4996 109.0953 108.6108 109.503 109.1683 106.7397 115.8323 108.7366 108.4117 108.3456 108.7985 106.3095 111.2112 109.5943 109.3994 109.4593 109.9113 107.1771 113.3986 109.0558 108.5459 109.7044 109.5804 106.3046 111.3393 109.6759 109.4777 109.6103 109.5103 107.1322 111.5505 110.0525 110.0145 109.4693 109.8482 105.7408 111.4997 109.8435 109.8837 109.2277 109.0645 107.2193 119.3927 119.405 121.2023 110.9915 110.2651 111.0119 108.0791 108.31 108.0769 119.3925 120.2545 120.3528 119.4011 120.2626 120.3362 118.8811 121.1179 120.001 118.8794 121.1144 120.0062 119.9905 120.0126 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 28 28 29 29 8 8 8 30 30 30 31 31 31 9 9 14 14 9 9 13 13 11 11 35 35 11 11 36 36 1 1 14 14 2 2 13 13 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 15 16 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 14 13 14 13 14 32 33 34 32 33 34 32 33 34 16 35 16 35 15 36 15 36 2 17 2 17 1 17 1 17 3 16 3 16 3 15 3 15 0.015 179.9883 176.4581 54.2179 -60.9614 -61.1457 176.6141 61.4349 54.8428 -67.3974 177.4234 -176.3458 -55.1835 62.0554 61.4839 -177.3538 -60.1149 -55.0423 66.12 -176.6412 177.6415 -59.8011 55.6139 -59.9112 62.6461 178.0611 55.2655 177.8229 -66.7621 -178.6658 59.8433 -57.4343 60.0929 -61.398 -178.6756 -57.3659 -178.8567 63.8656 -176.2358 -54.5252 61.5986 61.5666 -176.7227 -60.599 -54.7861 66.9245 -176.9517 178.5905 -60.1814 57.541 -59.8804 61.3477 179.0701 57.3781 178.6062 -63.6714 -89.9475 90.0012 148.0049 -32.0464 32.3138 -147.7375 60.1869 179.9219 -60.3328 -61.3991 58.3359 178.0813 -178.287 -58.552 61.1934 179.9453 0.0657 -0.0025 -179.882 -179.939 -0.0755 0.0087 179.8723 179.9483 0.0012 -0.1723 179.8806 -179.9873 -0.0137 0.1493 -179.8771 -0.0412 179.9855 179.9858 0.0125 0.0746 -179.9521 -179.9796 -0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 11325 NPrTT= 55030 LenC2= 8797 LenP2D= 27241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.37D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00137 0.00203 0.00251 0.00294 0.00343 0.00384 0.00486 0.01565 0.02042 0.02141 0.02155 0.02157 0.02161 0.02170 0.02185 0.02218 0.02243 0.03455 0.03459 0.03464 0.03512 0.03547 0.03671 0.04105 0.04484 0.04755 0.04809 0.04818 0.04830 0.04868 0.05400 0.05544 0.05599 0.08343 0.08416 0.08422 0.08442 0.08463 0.08475 0.09275 0.12189 0.12246 0.12281 0.12300 0.12329 0.12378 0.12863 0.14205 0.15716 0.15991 0.16017 0.16056 0.16154 0.16664 0.18808 0.21053 0.21564 0.21891 0.21957 0.21986 0.22571 0.23175 0.23468 0.24427 0.24822 0.25005 0.26403 0.28845 0.29092 0.29275 0.29325 0.29431 0.29563 0.30339 0.30637 0.31045 0.31781 0.33828 0.33927 0.33947 0.33954 0.33973 0.33996 0.34011 0.34023 0.34052 0.34059 0.34096 0.34103 0.34160 0.34247 0.34305 0.34419 0.34557 0.35125 0.35196 0.42326 0.42809 0.44401 0.46160 0.47135 0.47490 0.49544 0.52996 RFO step: Lambda=-5.72646182D-09. 1 2 0.00083324 0.00000043 0.00000026 0.00000001 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.47108 3.42356 2.62452 1.87989 2.92000 2.92063 2.09779 2.09773 2.91875 2.09848 2.09818 2.92011 2.09828 2.09814 2.93684 2.09547 2.09504 2.92129 2.09812 2.09827 2.87402 2.09249 2.09408 2.91774 2.09631 2.09626 2.68223 2.67814 2.09096 2.08932 2.09107 2.65438 2.06868 2.65112 2.06759 2.67770 2.67795 1.91702 1.97767 1.90844 1.90641 1.90647 1.90706 1.85369 1.97358 1.90729 1.90821 1.90878 1.90813 1.85402 1.97744 1.90755 1.90717 1.90666 1.90692 1.85404 1.96795 1.91322 1.91477 1.90481 1.90481 1.85482 1.97830 1.90785 1.90883 1.90574 1.90541 1.85355 1.96990 1.89878 1.89435 1.91765 1.91829 1.86152 1.97214 1.90507 1.90514 1.91192 1.91162 1.85421 2.10453 2.11133 2.06686 1.93700 1.94683 1.93720 1.88127 1.87764 1.88109 2.10928 2.09613 2.07777 2.08667 2.10275 2.09377 2.09470 2.03952 2.14895 2.08897 2.07054 2.12366 2.16495 2.08728 2.03095 0.00230 -3.13536 -3.11863 1.03411 -0.98835 -0.98753 -3.11798 1.14275 1.03418 -1.09627 -3.11873 -3.12217 -0.99163 1.03042 1.02882 -3.12382 -1.10177 -0.99215 1.13839 -3.12274 -3.10815 -0.98237 1.04814 -0.97854 1.14725 -3.10543 1.04472 -3.11268 -1.08218 -3.13190 1.02112 -1.00144 1.02025 -1.10992 -3.13247 -1.00116 -3.13133 1.12930 -3.13030 -0.99710 1.02203 1.02236 -3.12763 -1.10850 -0.99779 1.13541 -3.12865 -3.13778 -1.00590 1.01385 -1.00644 1.12545 -3.13799 1.01304 -3.13826 -1.11851 -1.38582 1.72241 2.77479 -0.40016 0.73152 -2.44344 1.04133 3.13942 -1.04576 -1.08671 1.01138 3.10938 -3.11394 -1.01585 1.08215 3.10696 -0.03996 -0.00211 3.13416 -3.10579 0.03755 0.00315 -3.13669 3.13706 0.00052 0.00073 -3.13581 -3.13845 -0.00271 0.00140 3.13714 -0.00080 3.13698 -3.13671 0.00107 0.00141 -3.13654 3.13800 0.00005 0.00000 -0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00050 -0.00051 -0.00051 -0.00049 -0.00050 0.00032 0.00032 0.00034 0.00032 0.00032 0.00034 0.00032 0.00033 0.00034 -0.00024 -0.00025 -0.00028 -0.00025 -0.00026 -0.00029 -0.00028 -0.00029 -0.00032 0.00013 0.00011 0.00010 0.00015 0.00013 0.00011 0.00012 0.00010 0.00008 0.00022 0.00032 0.00026 0.00036 0.00024 0.00034 0.00031 0.00033 0.00033 0.00032 0.00033 0.00033 0.00033 0.00035 0.00035 0.00007 0.00004 -0.00002 -0.00005 -0.00008 -0.00003 0.00001 0.00007 0.00004 0.00000 0.00007 0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00006 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00005 -0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00006 -0.00005 0.00003 0.00004 -0.00002 0.00000 0.00000 0.00006 -0.00002 0.00000 -0.00003 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0.00092 0.00097 0.00097 0.00094 0.00099 0.00099 0.00091 0.00096 0.00096 0.00006 0.00005 0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 3.47103 3.42351 2.62448 1.87989 2.91998 2.92066 2.09778 2.09773 2.91874 2.09848 2.09818 2.92011 2.09829 2.09814 2.93684 2.09547 2.09503 2.92131 2.09812 2.09827 2.87403 2.09248 2.09409 2.91775 2.09631 2.09626 2.68219 2.67814 2.09095 2.08931 2.09108 2.65439 2.06869 2.65110 2.06759 2.67772 2.67795 1.91695 1.97762 1.90847 1.90645 1.90645 1.90706 1.85369 1.97364 1.90727 1.90820 1.90876 1.90811 1.85403 1.97748 1.90753 1.90715 1.90664 1.90694 1.85403 1.96785 1.91324 1.91481 1.90483 1.90483 1.85482 1.97832 1.90785 1.90886 1.90574 1.90539 1.85353 1.97000 1.89876 1.89431 1.91762 1.91826 1.86154 1.97208 1.90508 1.90514 1.91194 1.91166 1.85421 2.10456 2.11132 2.06684 1.93697 1.94686 1.93716 1.88130 1.87764 1.88110 2.10931 2.09616 2.07771 2.08669 2.10275 2.09375 2.09475 2.03949 2.14893 2.08900 2.07054 2.12363 2.16497 2.08724 2.03097 0.00223 -3.13543 -3.11922 1.03352 -0.98894 -0.98816 -3.11860 1.14212 1.03358 -1.09686 -3.11932 -3.12194 -0.99141 1.03061 1.02906 -3.12360 -1.10158 -0.99190 1.13863 -3.12254 -3.10882 -0.98306 1.04748 -0.97921 1.14655 -3.10609 1.04403 -3.11340 -1.08285 -3.13149 1.02152 -1.00103 1.02066 -1.10951 -3.13206 -1.00074 -3.13092 1.12972 -3.13085 -0.99764 1.02148 1.02183 -3.12815 -1.10903 -0.99834 1.13486 -3.12919 -3.13691 -1.00504 1.01471 -1.00556 1.12631 -3.13712 1.01388 -3.13743 -1.11768 -1.38557 1.72272 2.77503 -0.39986 0.73177 -2.44313 1.04226 3.14039 -1.04479 -1.08576 1.01237 3.11037 -3.11303 -1.01489 1.08311 3.10702 -0.03990 -0.00211 3.13416 -3.10584 0.03751 0.00315 -3.13668 3.13704 0.00050 0.00072 -3.13582 -3.13845 -0.00272 0.00140 3.13713 -0.00081 3.13696 -3.13671 0.00106 0.00143 -3.13652 3.13802 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.003617 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.835618e-08 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 15 16 17 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 14 32 33 34 16 35 15 36 17 17 1.8368 1.8117 1.3888 0.9948 1.5452 1.5455 1.1101 1.1101 1.5445 1.1105 1.1103 1.5453 1.1104 1.1103 1.5541 1.1089 1.1086 1.5459 1.1103 1.1104 1.5209 1.1073 1.1081 1.544 1.1093 1.1093 1.4194 1.4172 1.1065 1.1056 1.1065 1.4046 1.0947 1.4029 1.0941 1.417 1.4171 -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 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 17 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 13 10 10 10 32 32 33 11 11 16 11 11 15 1 1 14 2 2 13 3 3 15 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 14 14 32 33 34 33 34 34 16 35 35 15 36 36 14 17 17 13 17 17 15 16 16 109.837 113.3123 109.3456 109.2292 109.2324 109.2666 106.2087 113.0781 109.2797 109.3322 109.3652 109.3279 106.2274 113.2989 109.2948 109.2728 109.2436 109.2584 106.2287 112.7552 109.6192 109.7081 109.1376 109.1375 106.2733 113.3485 109.312 109.3679 109.1909 109.1722 106.2004 112.8669 108.7922 108.5382 109.8734 109.9098 106.6573 112.9951 109.1527 109.1565 109.5447 109.5279 106.2385 120.5807 120.9703 118.4223 110.9818 111.5451 110.9937 107.7887 107.5809 107.7783 120.8526 120.0992 119.0475 119.5574 120.4785 119.964 120.0175 116.856 123.1257 119.6894 118.633 121.677 124.0425 119.5923 116.3648 -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|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 28 28 29 29 8 8 8 30 30 30 31 31 31 9 9 14 14 9 9 13 13 11 11 35 35 11 11 36 36 1 1 14 14 2 2 13 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 15 16 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 14 13 14 13 14 32 33 34 32 33 34 32 33 34 16 35 16 35 15 36 15 36 2 17 2 17 1 17 1 17 3 16 3 16 3 15 3 0.1318 -179.6428 -178.6841 59.2502 -56.6282 -56.5813 -178.6471 65.4745 59.2539 -62.8118 -178.6903 -178.8871 -56.8162 59.039 58.9471 -178.982 -63.1268 -56.8459 65.225 -178.9198 -178.0839 -56.2854 60.0541 -56.0661 65.7324 -177.9281 59.8578 -178.3436 -62.0042 -179.4444 58.506 -57.378 58.4561 -63.5935 -179.4775 -57.3624 -179.412 64.7039 -179.353 -57.1297 58.558 58.5767 -179.2 -63.5123 -57.1693 65.054 -179.2583 -179.7816 -57.6338 58.0895 -57.6645 64.4833 -179.7935 58.043 -179.8092 -64.0859 -79.4019 98.6868 158.9838 -22.9276 41.9127 -139.9986 59.664 179.8756 -59.9178 -62.2638 57.9478 178.1544 -178.4155 -58.2038 62.0027 178.0154 -2.2893 -0.1211 179.5741 -177.9488 2.1517 0.1802 -179.7193 179.7401 0.0299 0.0417 -179.6685 -179.82 -0.1554 0.0801 179.7447 -0.0456 179.7356 -179.7201 0.0611 0.0809 -179.7106 179.7941 -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|-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 0 0 0 0 0 0 0 0 0 255.05519999999984 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,13,14,11,16,15,17,2,1,3/E:(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:37ClClOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s14;s2s13;s3s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.438052 0.000000 2.983701 2.984100 0.000000 8.101121 8.202646 8.836172 0.000000 7.170670 7.239856 7.875509 1.531875 0.000000 9.471081 9.560590 10.292537 1.530084 2.560669 0.000000 5.849098 5.848622 6.368658 2.595709 1.531734 3.952743 0.000000 10.491926 10.557510 11.292915 2.525340 3.907660 1.530309 5.118015 0.000000 5.186906 5.186787 5.646091 3.952895 2.559612 5.119190 1.530733 6.438954 0.000000 11.847154 11.922390 12.718671 3.884943 5.086066 2.526013 6.439641 1.528560 7.644559 0.000000 3.981922 3.981895 4.138084 5.106015 3.889773 6.423921 2.512577 7.630003 1.508007 8.933355 0.000000 12.915558 12.986874 13.770449 5.045092 6.393740 3.879143 7.638174 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2.181864 9.733015 10.089207 11.349474 11.043766 11.833459 4.788434 4.450178 5.168298 5.438433 2.583243 3.122705 6.824729 7.050759 2.534890 3.093441 7.911555 7.721467 0.000000 12.262144 12.343316 13.127650 4.249642 5.285017 2.810912 6.682427 2.178470 7.828630 1.109294 9.178157 2.181627 9.940505 9.873406 11.152821 11.217486 11.816556 4.437045 4.781403 5.482778 5.160304 3.142010 2.578124 7.033314 6.806217 3.093550 2.531987 7.737438 7.948566 1.774640 0.000000 13.662121 12.754688 13.971058 5.317071 6.718917 4.282232 7.857021 2.842492 9.232589 2.198116 10.398833 1.106487 10.811207 11.267577 12.388225 11.985317 12.765366 5.507970 5.192281 6.836373 7.068006 4.470530 4.811633 7.770702 8.010647 2.613702 3.165476 9.484142 9.287507 2.548939 3.108134 0.000000 14.398345 13.961473 15.005163 6.098567 7.361119 4.781131 8.667057 3.540045 9.940482 2.204567 11.222763 1.105618 11.803349 12.010082 13.219922 13.040079 13.744209 6.269608 6.260118 7.471115 7.460191 4.941496 4.936080 8.781620 8.801313 3.817482 3.820377 10.007432 9.998505 2.529234 2.530572 1.787231 0.000000 13.292180 13.113599 13.958188 5.316597 6.727357 4.286033 7.854402 2.844680 9.246126 2.198312 10.400866 1.106547 11.001905 11.075811 12.209669 12.149151 12.752238 5.206140 5.483121 7.079928 6.856326 4.817900 4.476112 7.958137 7.797424 3.164193 2.618994 9.340067 9.479920 3.108424 2.547171 1.785613 1.787160 0.000000 5.715973 2.899835 4.583996 5.530213 4.547367 6.855255 3.330219 7.965282 2.766287 9.305776 2.184361 10.466980 1.094700 3.434562 3.879521 2.159758 3.444220 5.903706 5.237016 4.452531 5.243447 6.804623 7.339905 2.824850 3.939339 7.761395 8.225927 3.790287 2.596543 9.270859 9.665014 10.350002 11.405134 10.708959 0.000000 2.939368 5.720136 4.643630 5.930600 4.772093 7.158008 3.642054 8.391487 2.778670 9.649289 2.185990 10.901909 3.436849 1.094119 2.167615 3.908485 3.460491 5.745886 6.378127 5.336958 4.584099 7.540358 7.028046 4.313615 3.306178 8.716173 8.269606 2.458745 3.698493 9.933991 9.547695 11.190619 11.789940 10.849086 4.352589 0.000000 2.458179 3.989726 0.994795 9.405628 8.472655 10.878571 6.967528 11.905401 6.217120 13.351974 4.715063 14.426931 4.426372 3.928313 2.530900 3.253744 1.963712 9.197667 9.392176 8.888383 8.713358 11.212598 11.057690 6.926722 6.687437 11.899188 11.742082 6.557072 6.784139 13.626579 13.491433 14.461872 15.433941 14.336584 5.378042 4.630278 0.000000 0.6648664 0.0908733 0.0832909 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 55030 LenC2= 8704 LenP2D= 26901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.08D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 204 204 204 205 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1539.35370380176 -1539.44942261941 -0.095718817651 -1539.76444924580 -0.315026626394 -1539.76757426140 -0.003125015593 -1539.80331929566 -0.035745034265 -1539.80399664605 -0.000677350389 -1539.80404975943 -0.000053113377 -1539.80406853850 -0.000018779077 -1539.80419246384 -0.000123925334 -1539.80419252939 -0.000000065553 -1539.80419259679 -0.000000067400 -1539.80419286226 -0.000000265472 -1539.80419287894 -0.000000016680 -1539.80419287919 -0.000000000250 -1539.80419287921 -0.000000000015 -1539.80419287922 -0.000000000015 -1539.80419288 16 1.535160134938e+03 -6.274840961098e+03 1.876041915116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 4160749568 MDV= 3831574827 LenX= 3831574827 LenY= 3831523310 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.63854090e-01 6.27377322e-01 -3.39251568e-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 29 30 31 32 33 34 35 36 37 17 17 8 6 6 6 6 6 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 1 1 -0.023651344 0.039212176 0.010453260 -0.021227500 -0.031885734 0.009597313 -0.017334011 -0.020376329 0.007613785 -0.007420946 -0.002064290 -0.002488332 0.000401160 -0.000299896 -0.004213940 -0.005310697 -0.000175302 0.007996295 0.009328068 0.001812577 0.003662629 0.001062906 0.001263123 -0.011219259 -0.001239904 0.000501448 -0.001930258 -0.000203026 -0.000056782 0.005756569 0.024042503 -0.000549550 -0.015803996 0.006718008 -0.000257694 -0.001098495 -0.006138024 -0.009302015 0.003508002 -0.004953450 0.012629510 0.002905511 0.034420717 -0.022288330 -0.014612952 0.018432517 0.012378441 -0.007634528 -0.008451735 0.003424186 0.003868585 -0.000311327 0.006204626 0.005463157 0.000013232 -0.005878472 0.006218522 0.001830005 -0.006190149 -0.005913603 0.000279758 0.006280172 -0.006151656 0.000717170 -0.005952400 -0.005420725 0.001766102 0.005972567 -0.005197432 -0.002099676 -0.005688076 0.004405276 -0.002902606 0.005426674 0.004757152 -0.000923273 -0.005983278 0.004904199 -0.000549574 0.005789454 0.005482871 0.002671433 0.005890478 -0.002722359 0.001960452 -0.005928780 -0.002818189 -0.000305279 -0.005523996 -0.005819548 -0.000561928 0.005647456 -0.005721242 0.000202367 -0.005429453 0.005095377 0.008228891 0.000000503 -0.000513461 0.000082220 0.005364098 0.005052950 0.000779192 -0.004605312 -0.000969280 0.001689255 0.004264070 -0.001397993 -0.011041655 0.016374281 0.004905792 0.039212176 0.009616654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1539.82227061003 -1539.82229052728 -0.000019917253 -1539.82229024510 0.000000282182 -1539.82229063077 -0.000000385672 -1539.82229063603 -0.000000005255 -1539.82229063835 -0.000000002324 -1539.82229063853 -0.000000000181 -1539.82229063858 -0.000000000043 -1539.82229064 8 1.533932720177e+03 -6.222779397127e+03 1.850785818789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 4160749568 MDV= 3831574827 LenX= 3831574827 LenY= 3831523310 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97479 1.01011 1.08736 0.93662 1.79689 1.78773 1.80268 0.22778 0.22859 0.22774 0.84818 0.73052 0.91797 0.85463 0.68838 0.97573 0.74384 1.22401 0.97476 1.01002 1.09223 0.92341 1.80047 1.78635 1.80050 0.22737 0.22861 0.22783 0.89559 0.71468 0.89110 0.90377 0.64344 0.92980 1.13231 0.85941 0.95160 0.89411 1.04923 1.14398 1.26149 0.29462 0.32272 0.47856 1.17431 0.81421 0.72346 0.62049 0.85912 0.91583 0.87660 0.05193 0.20962 0.13886 1.17431 0.81422 0.72351 0.62035 0.85778 0.91517 0.87978 0.04387 0.19902 0.13715 1.17431 0.81422 0.72399 0.61775 0.85894 0.91415 0.87817 0.05037 0.20062 0.13976 1.17432 0.81419 0.72562 0.62097 0.85133 0.92204 0.87379 0.05038 0.22879 0.12746 1.17432 0.81424 0.72489 0.61197 0.85911 0.91395 0.87642 0.04087 0.19912 0.13793 1.17426 0.81416 0.72075 0.69639 0.85330 0.93591 0.88621 0.06890 0.27094 0.15007 1.17431 0.81428 0.72449 0.60712 0.85382 0.91611 0.87885 0.05772 0.19710 0.13282 1.17440 0.81397 0.75550 0.39541 0.88637 0.89722 0.79540 -0.10251 -0.31267 0.12533 1.17426 0.81436 0.72494 0.68435 0.89245 0.91582 0.89049 0.18408 0.23257 0.18246 1.17435 0.81400 0.74928 0.54184 0.88116 0.94087 0.80303 0.11531 0.18895 0.19817 1.17435 0.81401 0.74965 0.54419 0.87537 0.94097 0.81056 0.12438 0.20248 0.21981 1.17443 0.81394 0.73689 0.69021 0.89041 0.76722 0.89368 0.10985 -0.06652 0.23509 1.17442 0.81394 0.73772 0.70345 0.91125 0.78664 0.85844 0.09379 -0.05211 0.22391 1.17436 0.81396 0.76747 0.27353 0.79291 0.93001 0.83368 0.04247 -0.21884 0.14787 0.51361 0.29121 0.51360 0.29158 0.51352 0.29323 0.51370 0.29158 0.51360 0.29625 0.51363 0.29622 0.51411 0.27409 0.51350 0.27305 0.51348 0.29784 0.51347 0.29813 0.51356 0.27546 0.51202 0.27559 0.51416 0.29090 0.51417 0.29088 0.51091 0.27903 0.51136 0.27293 0.51090 0.27916 0.51114 0.22539 0.51113 0.22522 0.47363 0.16162 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 29 30 31 32 33 34 35 36 37 Cl Cl O C C C C C 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 H H -0.063547 -0.017755 -0.388056 -0.384422 -0.365139 -0.372267 -0.388914 -0.352813 -0.570891 -0.356621 0.571588 -0.695801 -0.406955 -0.455792 -0.245202 -0.251450 0.442570 0.195179 0.194824 0.193253 0.194726 0.190157 0.190150 0.211806 0.213446 0.188684 0.188397 0.210983 0.212394 0.194946 0.194947 0.210063 0.215708 0.209939 0.263465 0.263653 0.364749 0.00000 1.04497837e+00 5.97364945e-01 -4.56702564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6561 1.5184 -1.1608 3.2722 -126.9148 -118.4033 -119.9612 -9.4552 0.6575 2.0755 -5.1551 3.3565 1.7986 -9.4552 0.6575 2.0755 101.5609 -2.3847 -24.6034 47.3526 57.6110 -10.8570 34.1378 3.1920 -11.9084 -12.6444 -14540.6693 -1519.2079 -545.3140 -272.4334 -33.2598 82.6003 87.4495 63.3695 100.5165 -2705.7645 -2556.5207 -336.7516 117.6615 24.4692 11.6633 0 -1539.8222906 8.524E-9 8.683E-6 -3.8326573,2.4954457,1.3372116,-7.0297357,0.4888005,1.5430861 C01 [X(C14H20Cl2O1)] 1.0449784 0.5973649 -0.4567026 @ -0.000001449 -0.000004189 0.000019684 0.000002228 0.000004490 -0.000019091 0.000021647 -0.000019866 -0.000006557 -0.000012563 -0.000000927 -0.000003288 0.000002545 0.000003566 -0.000002392 0.000004565 -0.000000481 0.000001843 0.000003432 0.000002073 -0.000000886 -0.000001535 -0.000001604 -0.000004913 0.000003059 0.000010814 0.000002003 0.000002171 0.000004877 -0.000004793 0.000000660 -0.000006842 -0.000001537 0.000010042 -0.000016110 0.000000708 0.000002444 0.000024511 -0.000009910 -0.000010021 0.000000469 0.000013232 0.000017815 0.000015420 -0.000002081 -0.000009078 -0.000026039 0.000000323 -0.000031512 0.000004176 0.000014790 0.000002743 -0.000005241 0.000003493 0.000001153 -0.000004461 -0.000003286 0.000000087 0.000009604 -0.000004676 -0.000002391 0.000009554 0.000007015 -0.000001681 0.000006828 -0.000005323 0.000000080 0.000006246 0.000003456 -0.000001299 -0.000002618 -0.000004414 0.000000222 -0.000003721 0.000006070 0.000001846 -0.000008994 -0.000004808 -0.000000471 -0.000008372 0.000003740 -0.000001332 0.000014840 0.000009110 0.000000329 0.000011271 -0.000004716 -0.000004421 0.000003100 -0.000006418 0.000001471 0.000000424 0.000003054 0.000000650 -0.000011493 -0.000012507 -0.000000775 0.000001011 -0.000000042 -0.000004475 -0.000012845 0.000006291 -0.000002849 -0.000001372 -0.000011569 -0.000000284 0.000007270 0.000013923 0.000006950 -0.000005369 0.000004472 255.05519999999984 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,13,14,11,16,15,17,2,1,3/E:(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:37ClClOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s14;s2s13;s3s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052833 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.05519999999984 0 1 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,13,14,11,16,15,17,2,1,3/E:(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:37ClClOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s14;s2s13;s3s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26389.inp" -scrdir="/scratch/" chk=000052833-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 000052833 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 35 35 16 12 12 12 12 12 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 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 3 0 0 0 0 0 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 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 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| 0.000243 0.000062 0.079698 0.026943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.2386179034 226 512 226 73 73 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 37 37 37 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 0 0 0 0 0 0 0 0 0 255.05519999999984 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,13,14,11,16,15,17,2,1,3/E:(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:37ClClOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s14;s2s13;s3s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553604 0.000000 3.063341 2.995613 0.000000 8.500534 8.117977 8.961678 0.000000 7.500601 7.289468 8.037132 1.545195 0.000000 9.857631 9.545239 10.445842 1.545531 2.581952 0.000000 6.153588 5.898095 6.518118 2.577646 1.544538 3.961851 0.000000 10.953937 10.506834 11.467216 2.581805 3.964621 1.545258 5.159447 0.000000 5.367090 5.335230 5.785282 3.964451 2.580264 5.162189 1.554109 6.509151 0.000000 12.309049 11.931428 12.922245 3.965747 5.164768 2.582834 6.507659 1.545881 7.744963 0.000000 4.134788 4.120344 4.265084 5.139742 3.937709 6.484369 2.562272 7.721521 1.520866 9.051828 0.000000 13.447908 12.964983 13.993820 5.158327 6.505872 3.961244 7.735952 2.576535 9.070406 1.544000 10.298055 0.000000 4.621601 2.788544 3.720686 5.766683 4.713349 7.157504 3.317356 8.298649 2.554234 9.672538 1.419372 10.849279 0.000000 2.814305 4.626191 3.765261 5.982164 4.832366 7.318124 3.492633 8.527565 2.557306 9.855937 1.417210 11.083561 2.436793 0.000000 1.836814 4.083170 2.477909 7.171709 6.118120 8.575266 4.684750 9.709135 3.838424 11.091469 2.436845 12.258398 2.784977 1.402915 0.000000 4.090310 1.811672 2.425056 7.003179 6.034543 8.447306 4.568135 9.517681 3.848712 10.936785 2.456114 12.055213 1.404639 2.814552 2.408211 0.000000 2.780876 2.784040 1.388836 7.667608 6.680585 9.127213 5.177578 10.204623 4.397125 11.633178 2.876733 12.753280 2.464100 2.479652 1.416977 1.417111 0.000000 8.177160 8.291461 8.837674 1.110101 2.180918 2.179747 2.796235 2.817918 4.257642 4.255164 5.256269 5.282075 5.972063 5.882541 7.009593 7.091997 7.592719 0.000000 8.768860 7.714462 8.858932 1.110071 2.179388 2.180168 2.815361 2.802002 4.249399 4.250606 5.265563 5.267877 5.623442 6.245796 7.321656 6.813143 7.618468 1.775540 0.000000 8.069563 7.320033 8.374730 2.180339 1.110470 2.821328 2.180871 4.253848 2.791907 5.292006 4.217404 6.688761 4.819969 5.295063 6.571285 6.208014 7.011354 3.096371 2.525886 0.000000 7.449302 7.954472 8.383171 2.180899 1.110307 2.801575 2.180267 4.252631 2.821264 5.275673 4.230037 6.684919 5.248337 4.886398 6.249607 6.541439 7.013055 2.546446 3.095624 1.776240 0.000000 10.296675 9.584772 10.717125 2.180751 2.802549 1.110364 4.252234 2.179848 5.268333 2.815422 6.660048 4.251803 7.236987 7.630669 8.906686 8.582772 9.379645 3.095673 2.543326 2.585191 3.104986 0.000000 9.807761 10.061179 10.706799 2.180408 2.819562 1.110287 4.249647 2.179982 5.291696 2.807066 6.665709 4.248668 7.521334 7.349011 8.662392 8.814175 9.367348 2.528184 3.095682 3.164861 2.582309 1.776155 0.000000 6.493713 5.323500 6.356346 2.797631 2.182965 4.251881 1.108875 5.268542 2.185130 6.686466 2.797093 7.806409 3.057309 3.908648 4.889737 4.260133 5.086078 3.094873 2.578668 2.551597 3.097538 4.463590 4.785315 0.000000 5.685905 6.157577 6.354844 2.828412 2.183941 4.259296 1.108647 5.299743 2.184960 6.699257 2.786064 7.835726 3.676215 3.305724 4.427124 4.717686 5.072350 2.591548 3.174975 3.098542 2.527001 4.794115 4.435087 1.774169 0.000000 11.168641 10.197935 11.390505 2.815689 4.250341 2.180667 5.283495 1.110274 6.684008 2.179643 7.805494 2.800998 8.198678 8.716578 9.823618 9.379273 10.170277 3.153941 2.578634 4.432882 4.784887 2.531983 3.095987 5.157203 5.498780 0.000000 10.709927 10.635921 11.369453 2.807778 4.256996 2.181454 5.273300 1.110357 6.696358 2.179462 7.802173 2.803711 8.441496 8.462661 9.592989 9.581105 10.148336 2.587292 3.114521 4.791933 4.461504 3.096507 2.540595 5.428140 5.178776 1.775809 0.000000 5.316262 6.211959 6.269261 4.246461 2.792503 5.264985 2.179465 6.683045 1.107296 7.811095 2.164279 9.194721 3.437221 2.670024 4.059442 4.604868 4.897553 4.459614 4.777803 3.088483 2.577307 5.417153 5.159581 3.092741 2.538112 7.030010 6.829180 0.000000 6.160538 5.367555 6.252975 4.229996 2.800103 5.267789 2.176765 6.664288 1.108138 7.808996 2.165375 9.176550 2.747734 3.377240 4.545478 4.116476 4.894565 4.770596 4.404402 2.553328 3.151264 5.138489 5.474859 2.524326 3.090930 6.769790 7.023952 1.776941 0.000000 12.662378 11.966658 13.144184 4.252981 5.276535 2.807299 6.688069 2.178440 7.814931 1.109321 9.178345 2.181864 9.733015 10.089207 11.349474 11.043766 11.833459 4.788434 4.450178 5.168298 5.438433 2.583243 3.122705 6.824729 7.050760 2.534889 3.093441 7.911555 7.721467 0.000000 12.262143 12.343317 13.127650 4.249642 5.285017 2.810912 6.682428 2.178470 7.828630 1.109295 9.178157 2.181627 9.940505 9.873406 11.152821 11.217485 11.816556 4.437045 4.781404 5.482778 5.160304 3.142010 2.578124 7.033314 6.806217 3.093550 2.531987 7.737438 7.948566 1.774641 0.000000 13.662121 12.754688 13.971059 5.317071 6.718917 4.282233 7.857021 2.842492 9.232589 2.198116 10.398833 1.106487 10.811207 11.267577 12.388226 11.985317 12.765366 5.507971 5.192282 6.836373 7.068007 4.470530 4.811633 7.770702 8.010648 2.613702 3.165476 9.484142 9.287507 2.548939 3.108135 0.000000 14.398344 13.961473 15.005163 6.098567 7.361118 4.781130 8.667057 3.540045 9.940481 2.204567 11.222762 1.105617 11.803349 12.010082 13.219921 13.040078 13.744209 6.269607 6.260118 7.471115 7.460191 4.941496 4.936080 8.781620 8.801313 3.817481 3.820377 10.007431 9.998505 2.529234 2.530572 1.787230 0.000000 13.292180 13.113599 13.958188 5.316597 6.727357 4.286033 7.854402 2.844679 9.246126 2.198312 10.400866 1.106547 11.001905 11.075811 12.209668 12.149150 12.752238 5.206140 5.483121 7.079928 6.856326 4.817901 4.476112 7.958137 7.797424 3.164192 2.618994 9.340067 9.479920 3.108424 2.547172 1.785613 1.787160 0.000000 5.715973 2.899835 4.583996 5.530214 4.547367 6.855254 3.330219 7.965283 2.766287 9.305776 2.184360 10.466980 1.094701 3.434563 3.879522 2.159758 3.444220 5.903706 5.237015 4.452531 5.243447 6.804623 7.339905 2.824850 3.939339 7.761395 8.225927 3.790286 2.596543 9.270859 9.665014 10.350002 11.405133 10.708959 0.000000 2.939368 5.720135 4.643630 5.930600 4.772092 7.158008 3.642053 8.391487 2.778670 9.649289 2.185990 10.901909 3.436848 1.094118 2.167614 3.908484 3.460490 5.745886 6.378126 5.336958 4.584099 7.540358 7.028046 4.313614 3.306178 8.716172 8.269606 2.458745 3.698492 9.933991 9.547695 11.190619 11.789939 10.849086 4.352588 0.000000 2.458180 3.989726 0.994795 9.405629 8.472655 10.878571 6.967528 11.905402 6.217121 13.351975 4.715064 14.426932 4.426372 3.928313 2.530901 3.253744 1.963712 9.197668 9.392176 8.888384 8.713359 11.212598 11.057690 6.926722 6.687438 11.899189 11.742083 6.557073 6.784139 13.626580 13.491434 14.461873 15.433941 14.336584 5.378043 4.630279 0.000000 C14H20Cl2O 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 0 0 0 0 0 0 0 0 0 255.05519999999984 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,13,14,11,16,15,17,2,1,3/E:(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:37ClClOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s14;s2s13;s3s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6648666 0.0908733 0.0832909 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= 11325 NPrTT= 55030 LenC2= 8704 LenP2D= 26901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.08D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 210 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1539.41837913826 -1539.45682413703 -0.038444998777 -1539.76433597634 -0.307511839301 -1539.76117283707 0.003163139271 -1539.82077935799 -0.059606520926 -1539.82184118959 -0.001061831604 -1539.82198609536 -0.000144905767 -1539.82203071192 -0.000044616558 -1539.82203303597 -0.000002324053 -1539.82232916716 -0.000296131192 -1539.82232899839 0.000000168775 -1539.82232919359 -0.000000195204 -1539.82232942693 -0.000000233341 -1539.82232943666 -0.000000009732 -1539.82232943700 -0.000000000330 -1539.82232943703 -0.000000000032 -1539.82232943705 -0.000000000019 -1539.82232944 17 1.533932851058e+03 -6.222780013309e+03 1.850786214911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023546. IVT= 175392 IEndB= 175392 NGot= 4160749568 MDV= 3831574451 LenX= 3831574451 LenY= 3831522934 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859158. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.04D+02 9.99D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.03D+02 2.78D+00. 111 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.70D-01 8.25D-02. 110 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.59D-04 2.66D-03. 58 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.16D-07 4.31D-05. 7 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 9.62D-12 6.28D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.51D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.268 1.135 183.354 22.713 -0.135 119.193 330.212 -2.666 355.844 62.894 0.632 199.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1511.700S 2017-05-18T05:56:05.000+02:00 -100.72862 -100.70635 -18.80988 -9.99722 -9.98217 -9.97592 -9.93305 -9.92981 -9.92620 -9.90951 -9.89943 -9.89417 -9.89038 -9.88812 -9.88807 -9.88630 -9.87928 -9.20743 -9.18518 -7.03292 -7.01986 -7.01904 -7.01135 -6.99718 -6.99648 -0.99436 -0.82795 -0.80182 -0.76713 -0.73529 -0.71920 -0.69792 -0.67714 -0.66951 -0.63305 -0.59150 -0.57219 -0.55014 -0.52994 -0.51714 -0.51500 -0.51059 -0.46514 -0.43505 -0.42958 -0.41606 -0.40943 -0.39910 -0.39582 -0.38328 -0.38043 -0.37603 -0.36171 -0.35541 -0.34719 -0.34087 -0.32455 -0.32342 -0.32021 -0.31514 -0.31210 -0.30697 -0.29772 -0.29193 -0.29117 -0.28141 -0.27960 -0.27953 -0.27332 -0.26801 -0.26244 -0.22941 -0.20788 -0.05806 -0.05306 -0.04534 -0.00103 0.04208 0.07523 0.07945 0.08184 0.08793 0.09314 0.10448 0.11667 0.12155 0.12717 0.14038 0.14252 0.15020 0.15121 0.15416 0.15655 0.16864 0.17013 0.17404 0.17684 0.18030 0.18550 0.19273 0.19367 0.20201 0.20913 0.21587 0.21687 0.23199 0.23936 0.24245 0.24808 0.26250 0.27098 0.27464 0.27886 0.28267 0.29308 0.30089 0.30546 0.30855 0.31273 0.31534 0.31950 0.33381 0.33816 0.34792 0.35669 0.36028 0.36577 0.37008 0.37669 0.38256 0.38768 0.39669 0.40356 0.41346 0.42512 0.42770 0.44703 0.46637 0.47796 0.48012 0.49306 0.49400 0.49707 0.50174 0.51450 0.51796 0.52969 0.54841 0.55446 0.57342 0.58472 0.61937 0.62917 0.64601 0.66518 0.67281 0.69184 0.71131 0.73088 0.73695 0.75125 0.77861 0.79395 0.82391 0.83157 0.84696 0.88065 0.88342 0.91927 0.93349 0.95542 0.96353 0.97428 0.97819 0.98783 1.00683 1.01445 1.02706 1.03076 1.04748 1.05615 1.08427 1.08703 1.09287 1.10794 1.11786 1.13602 1.15081 1.15846 1.16435 1.17230 1.17957 1.19909 1.25749 1.27697 1.31954 1.34593 1.37234 1.43828 1.53298 1.71676 5.85274 5.87632 5.88631 5.90011 5.91009 5.91341 8.78420 8.84536 22.27499 22.48713 22.52763 22.54030 22.56248 22.59855 22.62530 22.64057 22.65954 22.67169 22.67740 22.68236 22.68882 22.76916 41.50519 217.68160 217.75509 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 29 30 31 32 33 34 35 36 37 Cl Cl O C C C C C 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 H H -0.063499 -0.017720 -0.388050 -0.384431 -0.365173 -0.372283 -0.388964 -0.352812 -0.571112 -0.356594 0.571861 -0.695782 -0.406916 -0.455851 -0.245259 -0.251541 0.442479 0.195187 0.194831 0.193272 0.194749 0.190166 0.190155 0.211834 0.213465 0.188682 0.188397 0.211040 0.212449 0.194937 0.194944 0.210055 0.215701 0.209925 0.263439 0.263669 0.364749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O C C C C C C C C C C C C C C -0.063499 -0.017720 -0.023301 0.005587 0.022849 0.008038 0.036335 0.024266 -0.147623 0.033287 0.571861 -0.060100 -0.143478 -0.192182 -0.245259 -0.251541 0.442479 0.00000 1.04321447e+00 -6.79424952e-01 3.27871108e-01 2.32267935e+02 1.13540632e+00 1.83354120e+02 2.27132528e+01 -1.34652436e-01 1.19192638e+02 -5.2321 -0.0024 0.0011 0.0011 1.8806 5.5281 12.8050 26.8791 31.7589 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 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|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 12.5776 26.8622 31.6550 42.1477 75.9237 89.1010 97.2835 101.7287 139.0532 143.6469 151.7620 163.8950 195.9164 199.7819 223.6327 227.6501 265.7294 292.1815 316.2289 351.4227 369.7270 409.9456 430.1030 434.4591 469.2798 490.4576 529.2642 545.7047 624.2788 710.2215 721.1455 727.6658 741.1413 747.8242 770.9947 789.3630 854.3964 867.3712 887.4726 888.1748 907.2063 932.2161 985.1979 1004.9406 1014.4845 1040.6928 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