Gaussian 09 GINC-KIMIK2019 CBGUSER 000077224 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:8,11,12,7,9,10,5,3,4,6,1,2/E:(2,3)(5,6)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29888.inp" -scrdir="/scratch/" chk=000077224.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 000077224 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 9 6 10 4 5 13 14 6 15 16 7 17 18 19 8 20 21 22 23 24 11 25 26 12 27 28 29 30 31 32 33 34 1.4349 1.4217 1.4302 1.4208 1.5344 1.5304 1.0961 1.0965 1.5362 1.0984 1.0944 1.5286 1.0968 1.0968 1.0975 1.5204 1.0963 1.0962 1.0945 1.0948 1.0947 1.5139 1.0952 1.0955 1.5138 1.0924 1.0953 1.0936 1.095 1.095 1.0937 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 2 2 4 5 5 5 8 8 20 7 7 7 22 22 23 1 1 1 11 11 25 2 2 2 12 12 27 9 9 9 29 29 30 10 10 10 32 32 33 1 2 3 3 3 3 3 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 11 11 11 12 12 12 12 12 12 9 10 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 2 4 19 4 19 19 8 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 112.3759 113.2002 111.1802 110.1393 109.8636 109.287 109.194 107.0813 113.1111 107.7533 110.0961 107.7854 111.8021 105.925 111.3209 109.4678 109.6843 109.6442 109.4742 107.1562 111.1679 107.4625 108.4191 110.6568 109.4978 109.5818 111.4931 109.8633 109.8642 109.0851 109.2113 107.2218 110.2639 111.0034 110.9945 108.0743 108.0871 108.3115 109.001 110.3462 109.6687 109.028 109.8015 108.9825 109.0088 111.7377 109.7865 106.9743 110.0011 109.2879 110.959 110.6206 110.6118 108.8284 108.8165 106.89 111.0045 110.6296 110.5894 108.8335 108.7824 106.8846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 10 10 10 6 6 6 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 20 20 20 21 21 21 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 7 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-61.1328 179.7761 -59.2909 58.9348 -59.2454 61.6875 179.9132 59.3508 -179.7163 -61.4906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6265 LenP2D= 20381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.24D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00131 0.00248 0.00320 0.00382 0.00457 0.00499 0.00571 0.00628 0.01082 0.01255 0.03466 0.03497 0.03525 0.03542 0.04766 0.04806 0.04825 0.04873 0.05385 0.05493 0.05524 0.05542 0.05626 0.05716 0.05744 0.05783 0.05790 0.05828 0.05882 0.06948 0.08319 0.08431 0.08462 0.08671 0.09953 0.10917 0.11242 0.12170 0.12260 0.12280 0.12294 0.13595 0.13660 0.15968 0.15995 0.16000 0.16001 0.16001 0.16006 0.16031 0.16113 0.16252 0.19505 0.20378 0.21341 0.21857 0.21905 0.21948 0.22004 0.22739 0.22892 0.26247 0.29001 0.29295 0.29529 0.29921 0.30711 0.30984 0.31333 0.33940 0.33976 0.34033 0.34058 0.34066 0.34091 0.34104 0.34123 0.34187 0.34220 0.34229 0.34242 0.34243 0.34255 0.34271 0.34291 0.34307 0.34345 0.34403 0.34488 0.34519 0.35148 0.39364 0.41013 0.42394 0.43126 RFO step: Lambda=-4.43722247D-09. 1 2 0.00091184 0.00000078 0.00000054 0.00000000 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 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 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 2.71393 2.79468 2.79979 2.77872 2.91730 2.91835 2.09281 2.09047 2.90102 2.09389 2.09623 2.92147 2.09989 2.09909 2.11989 2.91790 2.09611 2.09578 2.08962 2.09140 2.09116 2.88656 2.09018 2.10409 2.89019 2.10099 2.10489 2.08914 2.08563 2.08593 2.08906 2.08552 2.08576 1.98891 1.98512 1.96232 1.90081 1.89975 1.91961 1.91986 1.85841 1.98572 1.92155 1.91711 1.88345 1.88692 1.86478 1.97384 1.91264 1.91237 1.90302 1.90452 1.85355 1.88234 1.88490 1.92654 1.95892 1.87343 1.93729 1.97335 1.90392 1.90398 1.91246 1.91274 1.85353 1.94695 1.93700 1.93712 1.88112 1.88125 1.87759 1.86986 1.90271 1.90362 1.95193 1.94207 1.89285 1.87470 1.92510 1.91665 1.92928 1.93659 1.88194 1.92639 1.92511 1.93368 1.89321 1.89536 1.88905 1.92947 1.92559 1.92891 1.89510 1.89636 1.88739 -1.10855 3.05388 0.93313 -3.08431 1.08358 -0.98034 2.73265 -1.47641 0.65679 -3.01783 1.16161 -0.91013 3.09173 -1.07491 0.97395 0.95965 3.07621 -1.15812 -1.05981 1.05674 3.10560 -3.14047 -1.01338 1.01389 -1.01908 1.10801 3.13528 1.02250 -3.13359 -1.10632 1.03744 -1.03517 -3.13168 -1.10022 3.11035 1.01385 -3.11124 1.09933 -0.99717 3.13865 1.00609 -1.01157 1.00617 -1.12640 3.13913 -1.01132 3.13930 1.12164 -3.14038 -1.04239 1.04458 -1.01260 1.08538 -3.11083 1.01475 3.11274 -1.08348 -3.14114 -1.04932 1.04200 -1.05722 1.03460 3.12592 1.06269 -3.12868 -1.03736 -3.13039 -1.03392 1.05259 -1.02930 1.06717 -3.12951 1.05773 -3.12899 -1.04248 0.00002 -0.00001 -0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00002 -0.00009 -0.00001 -0.00010 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00005 0.00006 -0.00003 -0.00002 -0.00007 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00024 -0.00019 -0.00021 -0.00124 -0.00122 -0.00125 -0.00069 -0.00069 -0.00073 -0.00045 -0.00045 -0.00044 0.00008 0.00012 0.00015 0.00009 0.00012 0.00015 0.00009 0.00012 0.00015 0.00027 0.00027 0.00026 0.00026 0.00026 0.00025 0.00028 0.00028 0.00027 -0.00013 -0.00013 -0.00009 -0.00016 -0.00016 -0.00013 -0.00018 -0.00018 -0.00014 0.00015 0.00015 0.00015 0.00014 0.00015 0.00015 0.00015 0.00015 0.00015 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00011 0.00011 -0.00026 -0.00024 -0.00023 -0.00024 -0.00022 -0.00021 -0.00029 -0.00027 -0.00026 0.00004 0.00003 0.00004 0.00009 0.00008 0.00009 -0.00003 -0.00003 -0.00002 0.00003 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00002 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00016 -0.00015 -0.00009 -0.00038 -0.00037 -0.00039 0.00019 0.00014 0.00018 0.00031 0.00029 0.00032 0.00009 0.00010 0.00011 0.00007 0.00008 0.00009 0.00010 0.00011 0.00012 0.00000 0.00002 0.00001 0.00003 0.00005 0.00003 -0.00001 0.00002 0.00000 0.00006 0.00009 0.00000 0.00004 0.00007 -0.00002 0.00006 0.00010 0.00000 0.00005 0.00003 0.00005 0.00002 0.00001 0.00003 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00005 0.00005 0.00004 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00007 -0.00004 -0.00003 -0.00004 0.00012 0.00012 0.00011 0.00011 0.00010 0.00010 0.00015 0.00015 0.00014 0.00006 -0.00007 -0.00005 -0.00006 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00005 0.00008 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00040 -0.00034 -0.00030 -0.00162 -0.00159 -0.00164 -0.00050 -0.00056 -0.00055 -0.00014 -0.00016 -0.00012 0.00018 0.00021 0.00025 0.00016 0.00020 0.00024 0.00019 0.00023 0.00027 0.00027 0.00029 0.00027 0.00028 0.00030 0.00028 0.00027 0.00029 0.00027 -0.00007 -0.00004 -0.00010 -0.00012 -0.00009 -0.00015 -0.00012 -0.00008 -0.00014 0.00019 0.00018 0.00020 0.00017 0.00015 0.00018 0.00020 0.00018 0.00021 0.00017 0.00017 0.00016 0.00018 0.00018 0.00017 0.00016 0.00016 0.00015 -0.00033 -0.00030 -0.00030 -0.00031 -0.00028 -0.00028 -0.00033 -0.00030 -0.00030 0.00016 0.00015 0.00016 0.00020 0.00019 0.00019 0.00013 0.00011 0.00012 2.71399 2.79461 2.79974 2.77865 2.91728 2.91833 2.09282 2.09047 2.90100 2.09390 2.09624 2.92146 2.09990 2.09909 2.11989 2.91789 2.09611 2.09579 2.08962 2.09140 2.09116 2.88658 2.09020 2.10411 2.89020 2.10102 2.10491 2.08914 2.08562 2.08593 2.08906 2.08551 2.08576 1.98890 1.98516 1.96232 1.90082 1.89974 1.91961 1.91988 1.85839 1.98572 1.92158 1.91711 1.88346 1.88686 1.86480 1.97385 1.91265 1.91236 1.90302 1.90451 1.85353 1.88235 1.88488 1.92654 1.95887 1.87351 1.93727 1.97336 1.90392 1.90398 1.91246 1.91274 1.85351 1.94695 1.93700 1.93713 1.88112 1.88125 1.87758 1.86985 1.90274 1.90364 1.95190 1.94204 1.89287 1.87472 1.92512 1.91668 1.92929 1.93659 1.88188 1.92639 1.92509 1.93365 1.89324 1.89536 1.88908 1.92947 1.92556 1.92891 1.89511 1.89637 1.88741 -1.10895 3.05354 0.93283 -3.08593 1.08199 -0.98198 2.73215 -1.47697 0.65624 -3.01797 1.16145 -0.91025 3.09190 -1.07469 0.97421 0.95982 3.07641 -1.15788 -1.05962 1.05697 3.10587 -3.14020 -1.01309 1.01416 -1.01880 1.10832 3.13556 1.02277 -3.13330 -1.10605 1.03736 -1.03521 -3.13178 -1.10035 3.11026 1.01370 -3.11136 1.09925 -0.99731 3.13884 1.00627 -1.01137 1.00633 -1.12624 3.13931 -1.01113 3.13948 1.12185 -3.14021 -1.04223 1.04474 -1.01242 1.08556 -3.11066 1.01491 3.11290 -1.08332 -3.14146 -1.04962 1.04170 -1.05753 1.03431 3.12563 1.06237 -3.12898 -1.03766 -3.13023 -1.03377 1.05274 -1.02910 1.06736 -3.12931 1.05785 -3.12887 -1.04236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.004460 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449915e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 9 6 10 4 5 13 14 6 15 16 7 17 18 19 8 20 21 22 23 24 11 25 26 12 27 28 29 30 31 32 33 34 1.4361 1.4789 1.4816 1.4704 1.5438 1.5443 1.1075 1.1062 1.5352 1.108 1.1093 1.546 1.1112 1.1108 1.1218 1.5441 1.1092 1.109 1.1058 1.1067 1.1066 1.5275 1.1061 1.1134 1.5294 1.1118 1.1139 1.1055 1.1037 1.1038 1.1055 1.1036 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 2 2 4 5 5 5 8 8 20 7 7 7 22 22 23 1 1 1 11 11 25 2 2 2 12 12 27 9 9 9 29 29 30 10 10 10 32 32 33 1 2 3 3 3 3 3 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 11 11 11 12 12 12 12 12 12 9 10 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 2 4 19 4 19 19 8 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 113.9559 113.7392 112.4324 108.9086 108.8476 109.9854 110.0001 106.4793 113.7733 110.0966 109.8425 107.9139 108.1124 106.844 113.0927 109.5862 109.5705 109.0352 109.1208 106.2006 107.8501 107.997 110.3824 112.2377 107.3398 110.9983 113.0644 109.0865 109.0898 109.5758 109.5918 106.1994 111.5519 110.9817 110.9889 107.7805 107.7876 107.5777 107.1348 109.0175 109.0696 111.8375 111.2723 108.4524 107.4127 110.2999 109.8162 110.5399 110.9584 107.8271 110.3738 110.3005 110.7918 108.4729 108.5964 108.2347 110.5508 110.3281 110.5185 108.5815 108.6534 108.1397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 10 10 10 6 6 6 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 20 20 20 21 21 21 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 9 9 9 6 6 6 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 4 19 11 25 26 1 4 19 12 27 28 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 1 2 19 1 2 19 1 2 19 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -63.5151 174.9743 53.4646 -176.7182 62.0844 -56.1694 156.5695 -84.5922 37.6313 -172.9089 66.5555 -52.1468 177.1428 -61.5875 55.8035 54.9841 176.2538 -66.3552 -60.7227 60.5469 177.9379 -179.9359 -58.0623 58.0918 -58.3892 63.4844 179.6385 58.585 -179.5414 -63.3874 59.4407 -59.3111 -179.4319 -63.0381 178.21 58.0893 -178.2611 62.9871 -57.1337 179.8313 57.6445 -57.9589 57.6491 -64.5378 179.8589 -57.9446 179.8686 64.2652 -179.9305 -59.7248 59.8498 -58.0178 62.1879 -178.2375 58.141 178.3467 -62.0787 -179.9738 -60.1216 59.7022 -60.5741 59.2781 179.1019 60.8878 -179.26 -59.4362 -179.3582 -59.2391 60.3089 -58.9745 61.1446 -179.3074 60.6032 -179.2777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:8,11,12,7,9,10,5,3,4,6,1,2/E:(2,3)(5,6)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363609 0.000000 2.952553 2.965085 0.000000 2.396232 2.440455 1.534418 0.000000 4.324372 4.389201 1.530385 2.528512 0.000000 1.434895 1.430239 2.562221 1.536240 3.911572 0.000000 5.288681 5.344553 2.525837 3.888561 1.528606 5.087059 0.000000 6.657534 6.726432 3.879013 5.048665 2.520155 6.396488 1.520372 0.000000 1.421671 2.811081 4.265516 3.697056 5.700996 2.373439 6.581401 7.998300 0.000000 3.644317 1.420810 3.499805 2.881804 4.640403 2.380202 5.658675 6.887836 4.135102 0.000000 2.390481 4.197234 5.091748 4.778135 6.425334 3.696405 7.112180 8.506972 1.513868 5.577403 0.000000 4.749822 2.389852 4.524471 4.255758 5.634569 3.698198 6.383008 7.619758 4.988098 1.513801 6.352919 0.000000 3.371938 2.657890 1.096056 2.171147 2.156733 2.822194 2.757236 4.159892 4.483036 3.029634 5.406578 3.756321 0.000000 2.605959 3.285573 1.096541 2.168005 2.155901 2.786688 2.736501 4.159883 3.868150 4.163356 4.405544 5.115514 1.763460 0.000000 2.581400 3.365745 2.142115 1.098372 2.729599 2.144126 4.139354 5.138014 3.923976 3.883340 4.804778 5.308631 3.058392 2.485539 0.000000 3.360498 2.780112 2.169393 1.094444 2.744699 2.192428 4.179279 5.155547 4.540458 2.650106 5.747372 4.044169 2.540741 3.074067 1.750398 0.000000 4.924233 4.563302 2.159627 2.764595 1.096834 4.208837 2.160318 2.741503 6.274751 4.472268 7.172671 5.435705 2.495026 3.061793 3.081808 2.527125 0.000000 4.429845 4.952095 2.162381 2.745660 1.096819 4.174666 2.158136 2.759257 5.847958 5.299714 6.452180 6.449869 3.064199 2.512864 2.487968 3.041350 1.765160 0.000000 2.063603 2.073111 3.501542 2.166691 4.692151 1.097457 5.995188 7.211303 2.628199 2.648300 4.009208 4.030165 3.812064 3.791567 2.480528 2.492944 4.854537 4.821706 0.000000 5.522415 5.177678 2.749323 4.184325 2.162692 5.220398 1.096276 2.145533 6.710836 5.386986 7.321320 5.868492 2.525777 3.048584 4.682405 4.395908 2.517633 3.066368 6.182889 0.000000 5.109983 5.545845 2.769740 4.182739 2.162621 5.211227 1.096166 2.147068 6.339925 6.108043 6.645631 6.838320 3.111935 2.525412 4.320708 4.715138 3.067771 2.499187 6.171659 1.764931 0.000000 7.403831 7.467189 4.679055 5.974366 3.470895 7.237211 2.159194 1.094497 8.689610 7.670540 9.098903 8.267322 4.832328 4.823534 6.108185 6.138100 3.747870 3.759298 8.115731 2.472932 2.473581 0.000000 7.088451 6.862433 4.193221 5.204035 2.782561 6.610945 2.168679 1.094757 8.440876 6.796724 9.106767 7.486728 4.361628 4.715581 5.371726 5.078078 2.551051 3.127995 7.349911 2.501170 3.065821 1.771978 0.000000 6.770768 7.146370 4.206806 5.202324 2.781498 6.603794 2.168535 1.094712 8.148218 7.384652 8.570942 8.273624 4.727774 4.394271 5.056905 5.357461 3.096400 2.569073 7.340248 3.064680 2.504165 1.772085 1.774810 0.000000 2.074412 2.474831 4.439839 4.039286 5.954923 2.642212 6.723915 8.200069 1.095154 3.780505 2.138275 4.331125 4.385584 4.115379 4.519973 4.786153 6.468020 6.288533 3.020646 6.673959 6.529424 8.831119 8.599562 8.488291 0.000000 2.066305 3.179880 4.908434 4.025702 6.289513 2.627905 7.329387 8.691252 1.095481 4.291839 2.148369 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13232 0.85939 0.94149 0.90606 1.07345 1.07877 1.29272 0.24583 0.30887 0.41817 1.13227 0.85946 0.93658 0.89908 1.33284 0.96562 1.16046 0.46130 0.13420 0.36494 1.17424 0.81423 0.72386 0.60724 0.86166 0.93558 0.88179 0.04332 0.20858 0.11368 1.17424 0.81412 0.72463 0.63476 0.85885 0.92914 0.89844 0.05031 0.23335 0.17882 1.17427 0.81422 0.72602 0.59606 0.87281 0.91682 0.88292 0.04955 0.18426 0.12903 1.17450 0.81397 0.75655 0.51963 0.94989 0.71624 0.83448 0.10140 0.01130 0.10143 1.17426 0.81425 0.72620 0.58824 0.86556 0.92317 0.88644 0.04222 0.20534 0.14410 1.17422 0.81433 0.72684 0.66822 0.88335 0.92175 0.91719 0.14518 0.23250 0.21917 1.17431 0.81423 0.74734 0.56606 0.73781 0.93971 0.94872 0.05429 0.08094 0.14799 1.17431 0.81427 0.74780 0.56391 0.96061 0.74675 0.91927 0.16088 -0.00031 0.13132 1.17419 0.81432 0.72776 0.66865 0.92698 0.88027 0.92693 0.21299 0.14133 0.22256 1.17419 0.81432 0.72753 0.67196 0.93437 0.90157 0.89839 0.23456 0.16981 0.16828 0.51849 0.27831 0.51534 0.25293 0.51470 0.26160 0.51984 0.26841 0.51960 0.29832 0.51908 0.28946 0.52671 0.28316 0.51952 0.28033 0.51915 0.27681 0.51636 0.26656 0.51584 0.27432 0.51576 0.27244 0.51923 0.25739 0.52374 0.30036 0.52479 0.27921 0.52285 0.28394 0.51323 0.28119 0.51262 0.25800 0.51339 0.26411 0.51296 0.28201 0.51222 0.25813 0.51304 0.26082 0.5171 1.4625 -1.0930 1.8976 -74.7856 -73.6121 -76.3302 -0.5689 -1.4327 -1.7598 0.1237 1.2972 -1.4209 -0.5689 -1.4327 -1.7598 47.0731 11.4598 -3.2892 8.5783 -7.9710 0.2102 6.6967 -1.4884 -1.1077 -3.4182 -3300.5278 -1354.9842 -329.8308 -34.2671 -9.7953 13.6725 -1.2098 -10.6956 4.2914 -755.5911 -589.7278 -283.5106 -6.8526 2.1379 1.7104 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 0 152.1058 AuxInfo=1/0/N:8,11,12,7,9,10,5,3,4,6,1,2/E:(2,3)(5,6)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358403 0.000000 2.943737 3.047538 0.000000 2.404493 2.504662 1.543771 0.000000 4.380704 4.454042 1.544326 2.566646 0.000000 1.436150 1.481585 2.578885 1.535154 3.948463 0.000000 5.367286 5.438586 2.578338 3.952657 1.545976 5.156480 0.000000 6.780707 6.837739 3.958728 5.144340 2.577717 6.493373 1.544085 0.000000 1.478882 2.884326 4.355241 3.767537 5.834453 2.444250 6.752670 8.204681 0.000000 3.657335 1.470433 4.007543 3.242977 5.168161 2.472113 6.242421 7.498769 4.030551 0.000000 2.418976 4.259969 5.123057 4.806163 6.515467 3.740163 7.239167 8.675736 1.527502 5.511279 0.000000 4.717762 2.418116 5.019820 4.580845 6.170272 3.777634 7.002133 8.277033 4.834436 1.529422 6.225297 0.000000 3.258987 2.664482 1.107466 2.172045 2.186438 2.782125 2.819727 4.258742 4.482585 3.563850 5.348413 4.299889 0.000000 2.611423 3.414921 1.106229 2.170338 2.185701 2.825164 2.820982 4.261256 3.980130 4.631996 4.445366 5.585113 1.773493 0.000000 2.655628 3.438032 2.187806 1.108041 2.833041 2.151946 4.268997 5.301626 4.011672 4.159813 4.861787 5.575261 3.093557 2.512851 0.000000 3.354955 2.763323 2.185467 1.109276 2.783928 2.155457 4.233978 5.246804 4.582460 2.977410 5.766906 4.342545 2.550332 3.091253 1.780608 0.000000 4.960071 4.584751 2.184096 2.798454 1.111213 4.220340 2.178399 2.800245 6.380852 4.984623 7.245689 5.967666 2.544593 3.101774 3.172423 2.555442 0.000000 4.560091 5.058859 2.183578 2.798273 1.110789 4.249453 2.179199 2.803754 6.037748 5.798518 6.605634 6.952890 3.102225 2.543066 2.609906 3.097958 1.776908 0.000000 2.107884 2.108134 3.550026 2.202123 4.765152 1.121797 6.096534 7.341985 2.670603 2.544279 4.051511 3.960406 3.813650 3.848241 2.496033 2.493484 4.901483 4.929436 0.000000 5.547031 5.234632 2.800927 4.237664 2.177582 5.262494 1.109211 2.182258 6.837033 5.969606 7.401071 6.507254 2.586791 3.137447 4.797080 4.434103 2.532464 3.092721 6.256578 0.000000 5.197078 5.657493 2.803380 4.239935 2.177499 5.289192 1.109041 2.182338 6.522844 6.666218 6.781291 7.423023 3.139330 2.591433 4.447626 4.768517 3.092189 2.531623 6.281497 1.773895 0.000000 7.538956 7.595731 4.777308 6.085156 3.541130 7.351922 2.204848 1.105778 8.915415 8.305903 9.287440 8.959759 4.946916 4.950250 6.287651 6.240334 3.816829 3.820360 8.262627 2.530363 2.531301 0.000000 7.199882 6.954422 4.281805 5.301231 2.844510 6.696740 2.198367 1.106720 8.631730 7.405567 9.263587 8.154362 4.481040 4.823738 5.529192 5.168750 2.613408 3.166363 7.467867 2.549054 3.108761 1.787454 0.000000 6.932890 7.280985 4.284263 5.304294 2.845540 6.718940 2.198361 1.106592 8.384156 7.982427 8.773572 8.907808 4.823922 4.486065 5.228256 5.461608 3.163449 2.618585 7.490135 3.108692 2.548536 1.787431 1.785801 0.000000 2.115783 2.544320 4.586566 4.135962 6.125216 2.720127 6.946239 8.448109 1.106076 3.622795 2.193990 4.109569 4.440931 4.313533 4.629429 4.827215 6.595299 6.509775 3.036740 6.852334 6.774719 9.105510 8.822952 8.763056 0.000000 2.121983 3.264776 4.965767 4.057593 6.382164 2.678895 7.464024 8.856002 1.113439 4.094393 2.192509 5.010510 5.171424 4.732710 4.167428 4.727823 6.820041 6.493344 2.416616 7.605120 7.318056 9.646262 9.209170 8.972929 1.800767 0.000000 4.150720 2.128996 3.767172 3.019165 4.652737 2.795821 5.779218 6.889663 4.815931 1.111798 6.266704 2.183675 3.368336 4.605414 3.942768 2.407951 4.262205 5.296895 2.897819 5.529579 6.362416 7.740968 6.665628 7.376781 4.551544 4.882327 0.000000 3.829630 2.124460 4.703226 3.639511 5.866719 2.677450 7.072279 8.302395 3.974752 1.113859 5.501873 2.190549 4.452023 5.263736 4.346976 3.370094 5.686585 6.344110 2.265290 6.911233 7.463731 9.168891 8.210348 8.684735 3.679427 3.733999 1.798619 0.000000 3.393243 4.948816 6.165492 5.792384 7.589628 4.593744 8.301203 9.754849 2.175145 6.081442 1.105524 6.643020 6.310023 5.517790 5.873070 6.695444 8.289847 7.702438 4.763060 8.410342 7.837559 10.346717 10.335445 9.872368 2.546129 2.543565 6.945133 5.968447 0.000000 2.667490 4.396768 4.904080 4.929374 6.261494 4.037530 6.764883 8.220625 2.172816 5.772813 1.103666 6.364848 5.045658 4.092522 5.082023 5.943277 7.078047 6.431425 4.604417 6.867498 6.204859 8.725372 8.881708 8.376785 2.535879 3.106792 6.484547 5.965695 1.792615 0.000000 2.671494 4.847147 5.255057 4.862177 6.507604 4.009735 7.287870 8.631938 2.179160 6.079113 1.103828 6.978404 5.692719 4.525599 4.665236 5.861804 7.283263 6.410572 4.224622 7.610317 6.785428 9.279891 9.258770 8.589659 3.109701 2.539728 6.719755 6.001268 1.794138 1.788555 0.000000 5.684505 3.391524 5.867700 5.331898 6.887468 4.627004 7.757177 8.931864 5.785249 2.179050 7.217113 1.105484 5.168545 6.533554 6.291734 4.904078 6.534375 7.661972 4.635929 7.245253 8.277855 9.634708 8.689928 9.574283 5.089655 5.824592 2.523765 2.541621 7.591487 7.421676 7.942359 0.000000 4.946638 2.662728 4.765512 4.669860 5.826391 4.093476 6.448460 7.708757 5.225298 2.174812 6.503605 1.103607 3.870204 5.336782 5.744992 4.466412 5.633598 6.727791 4.533966 5.818509 6.884947 8.296033 7.587680 8.439205 4.471739 5.603357 2.533434 3.106024 6.994004 6.457608 7.282999 1.793758 0.000000 4.702451 2.674431 5.546410 5.103745 6.842426 4.029451 7.636452 8.998872 4.488043 2.177325 5.797752 1.103737 4.852268 5.929815 6.041586 5.055492 6.778573 7.588676 4.172206 7.150275 7.924966 9.647422 8.976845 9.610067 3.608200 4.661100 3.102283 2.534636 6.053518 5.963934 6.652167 1.794672 1.787359 0.000000 0.9325806 0.3879445 0.2995256 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= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6214 LenP2D= 20114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.47D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -543.603853332796 -543.710284537856 -0.106431205060 -543.944396004465 -0.234111466610 -543.948636374546 -0.004240370081 -543.952606215237 -0.003969840690 -543.952671740035 -0.000065524798 -543.952675958923 -0.000004218888 -543.952798445830 -0.000122486907 -543.952798444591 0.000000001239 -543.952798605461 -0.000000160870 -543.952798621491 -0.000000016030 -543.952798622703 -0.000000001212 -543.952798622724 -0.000000000021 -543.952798622728 -0.000000000005 -543.952798623 14 5.419016912508e+02 -2.792457047937e+03 9.442904384649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03457738e-01 5.75375116e-01 -4.30029940e-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 8 8 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 1 1 -0.025446773 0.005423611 -0.000510709 0.011428817 -0.011115905 0.026304712 -0.000470543 0.001554162 -0.006189311 -0.000006043 -0.015351616 0.002655019 0.005335965 -0.000669189 0.008395782 -0.024106196 -0.011367178 -0.015979216 -0.002168353 0.001114532 -0.005191402 -0.005582513 -0.001135934 0.003632771 0.022191942 -0.005996206 0.012749860 -0.000254827 0.021024628 0.002364729 -0.004948448 -0.006005172 -0.001329618 0.006433219 -0.000933194 0.006662270 0.001670975 0.004785321 0.005682307 0.003800544 -0.004163836 0.002531381 0.001583469 -0.004474617 -0.004943028 0.001140808 0.006753619 -0.003297409 -0.003248264 0.006844503 -0.004458354 -0.001411742 -0.005390941 -0.005990022 0.010774923 0.005282507 -0.011060002 0.002788673 0.004872705 0.005859510 0.003503572 -0.005946415 0.003931588 -0.007062192 -0.001171906 0.004208492 -0.002739731 0.005887456 -0.003524478 -0.002090854 -0.004741777 -0.005274916 0.002374854 0.007631970 0.003372316 0.008455457 0.004225173 -0.008464147 -0.010192555 -0.001156825 -0.006313136 0.003928518 0.003166487 -0.011706252 0.006647892 -0.000432738 0.002011737 -0.002839419 -0.000135501 0.005762543 0.000078697 -0.004869796 -0.004858937 -0.001544464 0.006344635 -0.002429913 -0.004475764 -0.000842217 0.004204712 0.006450354 0.000989653 0.001191118 0.026304712 0.007713457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -543.965282538015 -543.965309938072 -0.000027400056 -543.965309884682 0.000000053389 -543.965309999675 -0.000000114992 -543.965310004824 -0.000000005149 -543.965310005426 -0.000000000602 -543.965310005435 -0.000000000009 -543.965310005443 -0.000000000008 -543.965310005 8 5.410944101586e+02 -2.759831153093e+03 9.286198176357e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757076 -18.753083 -9.985852 -9.942278 -9.933760 -9.886883 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0.724533 0.783724 0.822481 0.838361 0.860979 0.863597 0.874099 0.910336 0.924912 0.930344 0.947930 0.969881 0.986492 0.991104 1.020511 1.025834 1.032979 1.049780 1.070737 1.082140 1.084364 1.085721 1.090037 1.094471 1.100921 1.116784 1.150735 1.156565 1.176625 1.186077 1.196543 1.235676 1.259105 1.267002 1.299562 1.321112 1.362537 1.498975 1.697294 1.844206 22.453727 22.509899 22.527117 22.563661 22.609400 22.624550 22.636026 22.655529 22.683587 22.699646 41.532365 41.585411 29.116923 29.117553 15.961191 15.960224 15.959766 15.956289 15.956764 15.956690 15.958934 15.958387 15.957762 15.957935 2.376406 2.612103 1.394207 1.431927 1.529347 1.445491 1.495346 1.579432 1.456653 1.453630 1.413711 1.304173 1.476440 1.267403 1.037413 0.899196 1.067540 1.132604 0.969225 1.153490 1.313626 1.196076 1.138092 1.176187 1.244608 1.246047 1.164825 1.151021 1.259623 1.231837 1.253580 1.606751 1.336472 1.669582 1.844312 2.206437 2.193976 1.686536 2.005435 1.202192 1.396036 1.040219 1.132325 1.205435 1.166369 1.188873 1.188642 1.157650 1.083125 1.184791 1.386134 1.121484 1.086248 1.183372 1.299794 1.075652 0.891380 0.911045 1.195216 1.267666 1.294930 1.290652 1.325629 1.320204 1.554803 1.302582 1.452809 1.436306 1.566135 1.623131 1.325376 1.444647 1.376775 1.252353 1.474288 1.527690 1.383336 1.332345 1.304157 1.286471 1.565736 1.459187 1.680824 1.780880 1.840248 2.469958 1.526886 2.094045 2.391839 2.019774 2.361263 2.030499 2.259973 2.180991 2.221945 2.194443 1.334723 2.244756 1.848287 1.913990 2.322372 2.549000 2.631536 2.662732 2.932995 2.983026 2.941524 2.992220 2.858714 2.984698 2.859461 3.048413 2.941384 3.031039 2.588964 2.910333 2.811596 2.788470 2.572778 2.569735 2.597491 2.604102 2.572558 2.637701 2.612428 2.654027 2.632634 2.666936 2.779411 2.656552 2.680104 2.733000 2.688700 2.816359 2.811262 2.916313 2.840185 2.829977 5.218432 5.241523 57.401521 57.406566 57.411210 57.411661 57.405565 57.381776 57.384733 57.390829 57.380714 57.373571 105.845980 105.846368 5.410944101586D+02 PT2051S Fri Jun 9 21:40:32 2017 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 O O 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 H H -0.257061 -0.246752 -0.364172 -0.496662 -0.345958 0.020623 -0.369790 -0.702749 -0.211410 -0.218813 -0.695991 -0.694991 0.203197 0.231734 0.223701 0.211750 0.182080 0.191458 0.190136 0.200146 0.204037 0.217079 0.209834 0.211807 0.223380 0.175896 0.195999 0.193205 0.205584 0.229377 0.222500 0.205030 0.229649 0.226146 0.00000 -9.88688 -9.88566 -9.88038 -9.87957 -9.87738 -9.87289 -9.87233 -0.95374 -0.89960 -0.71877 -0.69668 -0.67259 -0.66563 -0.61795 -0.56483 -0.54826 -0.54014 -0.50840 -0.49899 -0.44917 -0.44117 -0.41727 -0.40671 -0.39821 -0.39049 -0.37178 -0.35762 -0.35035 -0.34590 -0.33811 -0.32973 -0.32782 -0.31654 -0.31200 -0.30650 -0.29971 -0.28230 -0.27441 -0.27099 -0.26685 -0.25815 -0.25404 -0.20993 -0.20040 0.06305 0.08128 0.08773 0.09120 0.09931 0.10255 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75708 -18.75308 -9.98585 -9.94228 -9.93376 -9.88688 -9.88566 -9.88038 -9.87957 -9.87738 -9.87289 -9.87233 -0.95374 -0.89960 -0.71877 -0.69668 -0.67259 -0.66563 -0.61795 -0.56483 -0.54826 -0.54014 -0.50840 -0.49899 -0.44917 -0.44117 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0.73830 1.24171 1.43166 -0.35179 0.04935 -0.06865 -0.09881 -0.14938 0.11861 -0.00872 0.03374 0.35433 0.19042 -0.11433 -0.01382 0.04247 -0.11570 -0.07104 0.16274 -0.09299 0.12900 -0.03066 -0.05935 -0.06318 -0.02139 0.05159 0.02909 -0.10525 -0.07414 0.01613 0.00355 0.00447 0.00942 -0.01286 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13238 0.85934 0.94411 0.91925 1.03927 1.09902 1.27902 0.25193 0.32582 0.42423 1.13241 0.85935 0.94383 0.92201 1.34009 0.95078 1.11501 0.48225 0.16397 0.36969 1.17428 0.81425 0.72329 0.61677 0.85283 0.93196 0.87784 0.04314 0.19801 0.11925 1.17428 0.81413 0.72590 0.63215 0.85469 0.91844 0.89459 0.04281 0.21863 0.17059 1.17432 0.81424 0.72463 0.61172 0.86386 0.90870 0.87629 0.05273 0.18107 0.13337 1.17459 0.81396 0.75763 0.54367 0.93967 0.70967 0.81484 0.10021 0.00549 0.09687 1.17431 0.81428 0.72458 0.60681 0.85363 0.91552 0.87968 0.04376 0.19924 0.14710 1.17427 0.81436 0.72507 0.68352 0.87307 0.91472 0.91012 0.14816 0.23301 0.22017 1.17443 0.81422 0.74733 0.59307 0.70464 0.93042 0.94201 0.05841 0.08502 0.15112 1.17443 0.81426 0.74714 0.58862 0.94573 0.73645 0.89506 0.17155 0.02208 0.12311 1.17423 0.81435 0.72698 0.67923 0.92055 0.87128 0.92395 0.20935 0.13899 0.22424 1.17423 0.81436 0.72741 0.67748 0.92799 0.89746 0.88857 0.23215 0.17477 0.15992 0.51146 0.28252 0.51167 0.26809 0.51077 0.27537 0.51297 0.29349 0.51379 0.30848 0.51369 0.30233 0.51672 0.31233 0.51412 0.29022 0.51400 0.28823 0.51146 0.27405 0.51105 0.28118 0.51103 0.27979 0.51333 0.26190 0.51566 0.30904 0.51640 0.29130 0.51520 0.30144 0.50851 0.28967 0.50866 0.26017 0.50929 0.26694 0.50840 0.28945 0.50865 0.26057 0.50905 0.26647 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 O O 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 H H -0.274384 -0.279388 -0.351596 -0.446205 -0.340921 0.043400 -0.358918 -0.696475 -0.200669 -0.218441 -0.683158 -0.674331 0.206023 0.220236 0.213857 0.193546 0.177724 0.183980 0.170951 0.195661 0.197774 0.214485 0.207767 0.209186 0.224765 0.175302 0.192306 0.183356 0.201818 0.231162 0.223769 0.202146 0.230783 0.224486 0.00000 5.02737811e-01 5.37938588e-01 -5.26655679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2778 1.3673 -1.3386 2.3009 -72.4967 -73.2242 -76.5231 0.2475 -1.3420 -1.7463 1.5846 0.8571 -2.4418 0.2475 -1.3420 -1.7463 57.8564 10.3948 -5.7456 14.5262 -5.3461 0.2209 9.1949 -2.3384 -2.3481 -3.4185 -3566.7790 -1373.0010 -332.4041 -147.1366 -23.4664 -96.6815 3.0349 -23.9423 8.3791 -802.7819 -639.0967 -287.3948 -5.8097 -3.4110 -38.2256 0 -543.96531 3.611E-9 8.442E-6 1.1781436,0.6372476,-1.8153912,0.1840408,-0.9977495,-1.2983452 C01 [X(C10H22O2)] 0.5027378 0.5379386 -0.5266557 @ 0.000014976 -0.000025190 0.000007398 -0.000016058 -0.000016616 -0.000020904 -0.000003952 0.000002219 -0.000015898 -0.000002540 -0.000014787 0.000009528 0.000008126 -0.000001938 0.000010091 0.000004121 0.000053617 0.000019488 -0.000004581 0.000000823 -0.000011026 0.000003742 -0.000004065 -0.000001077 -0.000015654 0.000007755 -0.000003075 0.000001739 -0.000001209 0.000015669 -0.000000005 -0.000007921 0.000008017 0.000003719 0.000000719 0.000004672 0.000000571 0.000000431 0.000003611 0.000002860 -0.000000789 0.000001547 0.000003441 0.000000124 -0.000002830 0.000003250 0.000003969 -0.000000936 -0.000001357 0.000000463 -0.000005505 -0.000000246 -0.000001687 -0.000004428 0.000000048 -0.000003392 -0.000003415 -0.000000013 -0.000001738 -0.000000127 0.000001607 -0.000002966 -0.000000670 -0.000000875 -0.000001909 -0.000004114 -0.000000485 -0.000001759 -0.000005707 0.000000198 -0.000002748 -0.000004529 0.000002083 0.000004408 0.000003464 0.000003436 0.000000197 0.000001358 -0.000002578 0.000001287 -0.000003850 0.000000248 -0.000000879 -0.000004564 0.000001888 0.000002248 0.000003085 0.000000507 0.000004293 0.000001745 0.000001899 0.000003334 0.000001437 -0.000004481 0.000002083 0.000001448 -0.000003483 -0.000000613 0.000000261 -0.000002150 0.000002236 -0.000000164 152.1058 AuxInfo=1/0/N:8,11,12,7,9,10,5,3,4,6,1,2/E:(2,3)(5,6)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000077224 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,11,12,7,9,10,5,3,4,6,1,2/E:(2,3)(5,6)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23244.inp" -scrdir="/scratch/" chk=000077224-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 000077224 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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 (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| 0.000168 0.000045 0.091646 0.029664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.759076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.1516094463 164 376 164 49 49 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 34 34 34 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 0 152.1058 AuxInfo=1/0/N:8,11,12,7,9,10,5,3,4,6,1,2/E:(2,3)(5,6)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358404 0.000000 2.943738 3.047539 0.000000 2.404493 2.504662 1.543771 0.000000 4.380703 4.454042 1.544325 2.566645 0.000000 1.436150 1.481586 2.578886 1.535154 3.948463 0.000000 5.367286 5.438587 2.578338 3.952657 1.545976 5.156481 0.000000 6.780707 6.837740 3.958727 5.144340 2.577717 6.493373 1.544084 0.000000 1.478882 2.884326 4.355241 3.767537 5.834453 2.444250 6.752671 8.204681 0.000000 3.657335 1.470433 4.007543 3.242977 5.168161 2.472113 6.242421 7.498769 4.030551 0.000000 2.418976 4.259969 5.123058 4.806164 6.515467 3.740162 7.239168 8.675736 1.527501 5.511278 0.000000 4.717762 2.418116 5.019820 4.580845 6.170272 3.777634 7.002134 8.277033 4.834436 1.529422 6.225297 0.000000 3.258987 2.664482 1.107465 2.172045 2.186438 2.782125 2.819728 4.258742 4.482585 3.563850 5.348412 4.299889 0.000000 2.611423 3.414921 1.106230 2.170338 2.185701 2.825164 2.820982 4.261256 3.980130 4.631997 4.445366 5.585113 1.773492 0.000000 2.655627 3.438032 2.187806 1.108041 2.833041 2.151946 4.268997 5.301626 4.011672 4.159813 4.861787 5.575261 3.093557 2.512851 0.000000 3.354955 2.763323 2.185467 1.109276 2.783927 2.155458 4.233978 5.246804 4.582461 2.977410 5.766906 4.342545 2.550332 3.091253 1.780609 0.000000 4.960071 4.584752 2.184096 2.798454 1.111213 4.220340 2.178399 2.800245 6.380853 4.984624 7.245689 5.967666 2.544593 3.101774 3.172423 2.555442 0.000000 4.560090 5.058859 2.183577 2.798273 1.110789 4.249454 2.179199 2.803754 6.037748 5.798518 6.605634 6.952889 3.102224 2.543066 2.609906 3.097958 1.776908 0.000000 2.107884 2.108134 3.550026 2.202123 4.765151 1.121797 6.096534 7.341985 2.670603 2.544279 4.051511 3.960406 3.813649 3.848241 2.496033 2.493484 4.901483 4.929436 0.000000 5.547032 5.234633 2.800927 4.237664 2.177582 5.262495 1.109212 2.182258 6.837033 5.969606 7.401071 6.507254 2.586792 3.137448 4.797081 4.434103 2.532464 3.092721 6.256578 0.000000 5.197079 5.657494 2.803381 4.239935 2.177500 5.289193 1.109041 2.182338 6.522845 6.666218 6.781292 7.423024 3.139331 2.591433 4.447626 4.768517 3.092190 2.531623 6.281498 1.773895 0.000000 7.538955 7.595731 4.777307 6.085156 3.541130 7.351923 2.204848 1.105778 8.915415 8.305903 9.287440 8.959758 4.946915 4.950249 6.287651 6.240334 3.816828 3.820360 8.262626 2.530362 2.531300 0.000000 7.199882 6.954422 4.281805 5.301231 2.844510 6.696741 2.198366 1.106721 8.631731 7.405567 9.263587 8.154362 4.481040 4.823738 5.529191 5.168749 2.613407 3.166363 7.467867 2.549054 3.108761 1.787454 0.000000 6.932890 7.280985 4.284263 5.304293 2.845540 6.718940 2.198360 1.106591 8.384156 7.982427 8.773572 8.907808 4.823921 4.486064 5.228255 5.461607 3.163449 2.618585 7.490134 3.108691 2.548535 1.787431 1.785801 0.000000 2.115783 2.544319 4.586566 4.135962 6.125215 2.720127 6.946239 8.448109 1.106076 3.622795 2.193990 4.109569 4.440931 4.313532 4.629429 4.827215 6.595299 6.509775 3.036740 6.852334 6.774719 9.105509 8.822951 8.763055 0.000000 2.121983 3.264776 4.965768 4.057593 6.382165 2.678895 7.464025 8.856002 1.113439 4.094393 2.192509 5.010510 5.171424 4.732710 4.167428 4.727824 6.820042 6.493344 2.416616 7.605121 7.318057 9.646262 9.209170 8.972929 1.800768 0.000000 4.150720 2.128996 3.767172 3.019164 4.652737 2.795821 5.779218 6.889663 4.815931 1.111798 6.266703 2.183675 3.368336 4.605414 3.942768 2.407951 4.262206 5.296895 2.897819 5.529579 6.362417 7.740968 6.665628 7.376781 4.551544 4.882327 0.000000 3.829630 2.124461 4.703226 3.639511 5.866719 2.677450 7.072280 8.302395 3.974752 1.113859 5.501873 2.190550 4.452024 5.263736 4.346976 3.370094 5.686586 6.344110 2.265289 6.911234 7.463731 9.168891 8.210348 8.684734 3.679428 3.733999 1.798619 0.000000 3.393243 4.948816 6.165493 5.792385 7.589628 4.593744 8.301204 9.754849 2.175145 6.081442 1.105524 6.643021 6.310023 5.517790 5.873070 6.695444 8.289847 7.702438 4.763060 8.410342 7.837560 10.346717 10.335446 9.872368 2.546129 2.543565 6.945133 5.968447 0.000000 2.667490 4.396769 4.904081 4.929375 6.261494 4.037530 6.764884 8.220625 2.172816 5.772813 1.103666 6.364848 5.045658 4.092522 5.082023 5.943277 7.078047 6.431426 4.604418 6.867499 6.204860 8.725372 8.881708 8.376785 2.535878 3.106792 6.484547 5.965696 1.792615 0.000000 2.671493 4.847148 5.255057 4.862177 6.507603 4.009735 7.287870 8.631938 2.179159 6.079113 1.103829 6.978404 5.692719 4.525599 4.665236 5.861805 7.283264 6.410572 4.224622 7.610318 6.785428 9.279891 9.258770 8.589659 3.109701 2.539728 6.719755 6.001268 1.794137 1.788554 0.000000 5.684506 3.391524 5.867700 5.331898 6.887468 4.627005 7.757178 8.931864 5.785249 2.179050 7.217113 1.105484 5.168545 6.533555 6.291734 4.904078 6.534376 7.661972 4.635929 7.245254 8.277856 9.634709 8.689929 9.574283 5.089656 5.824592 2.523765 2.541621 7.591488 7.421676 7.942359 0.000000 4.946638 2.662727 4.765512 4.669860 5.826391 4.093476 6.448461 7.708757 5.225299 2.174811 6.503604 1.103606 3.870204 5.336782 5.744992 4.466412 5.633598 6.727791 4.533965 5.818509 6.884948 8.296033 7.587680 8.439205 4.471738 5.603357 2.533433 3.106024 6.994005 6.457609 7.282999 1.793758 0.000000 4.702452 2.674430 5.546410 5.103745 6.842425 4.029451 7.636452 8.998872 4.488043 2.177324 5.797751 1.103736 4.852267 5.929815 6.041586 5.055491 6.778572 7.588675 4.172205 7.150274 7.924966 9.647421 8.976844 9.610066 3.608200 4.661100 3.102282 2.534636 6.053519 5.963935 6.652166 1.794672 1.787358 0.000000 C10H22O2 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 0 152.1058 AuxInfo=1/0/N:8,11,12,7,9,10,5,3,4,6,1,2/E:(2,3)(5,6)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9325807 0.3879445 0.2995255 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= 6786 NPrTT= 33214 LenC2= 6214 LenP2D= 20114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.47D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -543.634080784527 -543.727620892985 -0.093540108459 -543.952681260697 -0.225060367711 -543.960613331470 -0.007932070774 -543.965126748336 -0.004513416866 -543.965217562914 -0.000090814577 -543.965222682538 -0.000005119624 -543.965297273432 -0.000074590894 -543.965297300114 -0.000000026682 -543.965297470542 -0.000000170428 -543.965297492341 -0.000000021799 -543.965297495124 -0.000000002783 -543.965297495316 -0.000000000192 -543.965297495338 -0.000000000022 -543.965297495337 0.000000000001 -543.965297495 15 5.410945012493e+02 -2.759831373932e+03 9.286199657412e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 939524096 MDV= 847885328 LenX= 847885328 LenY= 847857991 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= 13530 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93793027. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.63D-15 1.00D-09 XBig12= 9.84D+01 1.65D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.63D-15 1.00D-09 XBig12= 1.03D+01 4.49D-01. 102 vectors produced by pass 2 Test12= 5.63D-15 1.00D-09 XBig12= 3.18D-02 2.00D-02. 102 vectors produced by pass 3 Test12= 5.63D-15 1.00D-09 XBig12= 2.85D-06 1.68D-04. 36 vectors produced by pass 4 Test12= 5.63D-15 1.00D-09 XBig12= 9.11D-11 7.49D-07. 3 vectors produced by pass 5 Test12= 5.63D-15 1.00D-09 XBig12= 4.15D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 447 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.305 1.013 122.271 1.300 0.871 101.684 172.146 -0.205 183.006 2.025 1.505 166.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1416.200S Fri Jun 9 21:46:33 2017 -18.75707 -18.75306 -9.98584 -9.94228 -9.93376 -9.88688 -9.88566 -9.88038 -9.87957 -9.87738 -9.87289 -9.87234 -0.95373 -0.89960 -0.71877 -0.69668 -0.67259 -0.66563 -0.61795 -0.56483 -0.54826 -0.54014 -0.50840 -0.49899 -0.44916 -0.44116 -0.41727 -0.40672 -0.39820 -0.39049 -0.37178 -0.35762 -0.35035 -0.34590 -0.33811 -0.32973 -0.32782 -0.31654 -0.31200 -0.30649 -0.29971 -0.28230 -0.27441 -0.27099 -0.26685 -0.25815 -0.25404 -0.20993 -0.20039 0.06305 0.08129 0.08774 0.09121 0.09932 0.10255 0.10670 0.11607 0.12607 0.13711 0.14208 0.14751 0.15336 0.15685 0.16260 0.17083 0.17736 0.18016 0.18238 0.18572 0.18728 0.18921 0.19482 0.19504 0.19911 0.20104 0.20323 0.21747 0.22003 0.22798 0.24577 0.25731 0.25801 0.26470 0.27233 0.28204 0.28233 0.28780 0.29366 0.30125 0.30249 0.31766 0.32536 0.33449 0.33841 0.34362 0.35994 0.36898 0.37072 0.38768 0.41079 0.42459 0.43773 0.45646 0.47694 0.47948 0.48602 0.49808 0.51073 0.51877 0.55282 0.56737 0.66939 0.72454 0.78372 0.82249 0.83837 0.86098 0.86360 0.87410 0.91033 0.92491 0.93035 0.94794 0.96988 0.98649 0.99111 1.02051 1.02583 1.03298 1.04977 1.07075 1.08214 1.08436 1.08572 1.09004 1.09447 1.10093 1.11677 1.15073 1.15656 1.17662 1.18609 1.19655 1.23567 1.25911 1.26700 1.29956 1.32110 1.36254 1.49899 1.69731 1.84424 22.45373 22.50989 22.52712 22.56366 22.60940 22.62454 22.63602 22.65553 22.68358 22.69964 41.53238 41.58542 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 O O 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 H H -0.274444 -0.279434 -0.351596 -0.446311 -0.340905 0.043538 -0.358911 -0.696462 -0.200602 -0.218322 -0.683194 -0.674399 0.205996 0.220261 0.213858 0.193565 0.177716 0.183965 0.170937 0.195657 0.197775 0.214483 0.207761 0.209183 0.224734 0.175292 0.192300 0.183339 0.201823 0.231166 0.223779 0.202153 0.230784 0.224516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.274444 -0.279434 0.074661 -0.038888 0.020775 0.214475 0.034521 -0.065035 0.199425 0.157317 -0.026426 -0.016945 0.00000 -5.50651688e-01 4.88441248e-01 5.26935194e-01 1.32305423e+02 1.01265736e+00 1.22271162e+02 1.30032996e+00 8.70728560e-01 1.01684085e+02 -10.7023 -8.1159 -5.0176 -0.0005 -0.0002 0.0001 25.8209 34.6057 42.4086 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 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 25.5339 34.4770 42.3653 49.2734 57.1709 68.3113 99.9898 123.5081 130.5854 173.8173 200.7477 216.4929 230.0663 241.4324 244.6659 317.1518 322.8015 345.5549 408.7574 453.5111 534.5057 649.4381 726.0555 746.9045 796.4996 809.5396 812.7661 845.2541 858.8438 887.6870 913.0827 934.9567 970.9406 1022.2323 1033.3081 1042.7336 1062.2329 1078.0574 1096.5868 1106.3625 1117.9850 1128.2642 1133.9701 1138.4352 1148.2508 1201.5782 1239.4709 1243.5193 1249.2118 1261.4741 1281.9834 1291.0039 1300.1005 1317.8353 1323.7691 1350.3986 1357.7993 1374.5258 1381.8418 1387.5805 1393.7124 1397.4546 1451.2732 1458.1254 1459.5889 1465.1269 1470.6270 1476.6087 1478.4612 1480.6076 1482.2501 1488.6926 1492.3974 1493.3357 2843.3907 2917.5354 2933.3393 2945.8235 2967.3931 2967.5195 2969.8675 2978.4102 2987.2318 2992.4211 2992.9833 2994.2304 3020.0942 3027.1388 3031.4889 3060.6082 3067.3010 3068.6813 3089.9015 3090.5901 3099.8278 3100.4071 3.0587 1.9563 1.9548 1.7058 2.8647 2.5921 2.7229 1.8813 2.7579 2.9556 2.3451 2.7622 1.1264 1.3056 1.4103 3.2762 2.8655 3.2357 3.1398 2.8900 4.1995 4.0621 1.0736 1.2610 1.7776 1.1190 1.1062 2.2049 1.7354 2.0510 2.5101 2.0710 1.4992 3.1283 3.0876 3.4114 2.8882 2.3872 2.2149 2.0406 2.1189 2.3722 1.5148 1.5068 1.9642 1.5099 1.3484 1.1637 1.1493 1.2427 1.0438 1.1240 1.4562 1.2540 1.2013 1.5922 1.5407 1.3734 1.2651 1.2195 1.2715 1.3326 1.0824 1.0414 1.0413 1.0680 1.0704 1.0429 1.0511 1.0514 1.0656 1.0907 1.0788 1.0818 1.0823 1.0566 1.0655 1.0589 1.0562 1.1030 1.0397 1.0615 1.0962 1.0358 1.0359 1.0623 1.1011 1.1003 1.0959 1.1033 1.1011 1.0993 1.0988 1.0991 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