Gaussian 09 GINC-KIMIK2035 CBGUSER 000089755 EM64L-G09RevD.01 17-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 136.1064 0 1 AuxInfo=1/0/N:11,10,8,6,7,5,9,2,3,4,1/CRV:1.3,7.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17237.inp" -scrdir="/scratch/" chk=000089755.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 000089755 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 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 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 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 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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 4 24 4 6 8 12 5 7 9 13 5 14 15 16 7 17 18 19 20 21 22 23 10 11 25 26 27 28 29 1.4256 0.9724 1.5371 1.5339 1.531 1.0988 1.5326 1.534 1.4994 1.099 1.5306 1.0971 1.0983 1.0983 1.5276 1.0976 1.0967 1.0973 1.0974 1.0949 1.0953 1.0952 1.5 1.3413 1.0949 1.0949 1.0951 1.0853 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 6 6 8 5 5 5 7 7 9 1 1 1 2 2 5 3 3 3 4 4 15 2 2 2 7 7 17 3 3 3 6 6 19 2 2 2 21 21 22 3 3 10 9 9 9 25 25 26 9 9 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 24 6 8 12 8 12 12 7 9 13 9 13 13 2 5 14 5 14 14 4 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 10 11 11 25 26 27 26 27 27 28 29 29 107.5434 110.7908 111.4075 108.5417 110.2934 108.7507 106.9276 110.5512 110.8656 107.6713 110.8354 107.7015 109.0976 109.3098 108.8272 107.5891 111.6021 109.8068 109.613 111.9519 111.5432 110.2322 108.4317 109.1703 105.2656 111.8638 109.8816 109.9161 109.1599 109.1441 106.7359 111.6698 111.1862 110.015 108.1893 109.0035 106.6161 111.1806 111.2269 110.6916 108.0429 107.5646 107.9858 116.1649 121.9158 121.9193 110.3208 110.3184 112.1116 108.6051 107.6786 107.6844 121.0038 122.297 116.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 6 6 6 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 7 7 7 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 7 7 13 13 1 1 1 2 2 2 14 14 14 2 2 2 17 17 17 18 18 18 3 3 3 11 11 11 3 3 10 10 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 2 5 14 1 5 14 1 5 14 1 5 14 7 17 18 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 4 15 16 4 15 16 4 15 16 6 19 20 6 19 20 6 19 20 10 11 10 11 10 11 3 15 16 3 15 16 3 15 16 3 19 20 3 19 20 3 19 20 25 26 27 25 26 27 28 29 28 29 -178.9736 58.9112 -59.782 -174.6425 -54.2097 67.5483 62.1735 -177.3938 -55.6357 -55.3011 65.1317 -173.1103 54.5733 -66.8372 175.9875 178.3983 56.9878 -60.1875 -64.6423 173.9472 56.772 -60.4014 60.0528 -179.8942 176.1311 -63.4147 56.6383 58.0456 178.4998 -61.4471 -55.0166 66.6926 -176.7441 -178.3441 -56.6349 59.9284 62.3863 -175.9044 -59.3411 55.0746 -65.8729 176.2492 178.4196 57.4721 -60.4058 -62.3098 176.7427 58.8649 -118.3786 61.5891 118.4576 -61.5747 0.03 179.9977 175.8415 52.362 -61.8233 55.1264 -68.3531 177.4616 -66.7436 169.7769 55.5917 -55.5336 67.1429 -177.2938 66.2925 -171.0311 -55.4677 -177.3923 -54.7159 60.8475 -60.0161 59.9782 179.9839 120.0162 -119.9895 0.0162 -179.9809 0.0112 -0.015 179.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5050 LenP2D= 17601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.31D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00241 0.00398 0.00443 0.00523 0.00577 0.00611 0.01659 0.01877 0.01978 0.02931 0.03082 0.03667 0.03787 0.03960 0.04267 0.04561 0.04686 0.04844 0.05058 0.05424 0.05490 0.05519 0.05580 0.05755 0.06159 0.06900 0.07026 0.07218 0.07570 0.07958 0.08114 0.08476 0.09149 0.09673 0.12445 0.14104 0.15046 0.15309 0.15758 0.15932 0.16002 0.16002 0.16040 0.16081 0.16285 0.16320 0.17237 0.18323 0.20195 0.23412 0.25155 0.27301 0.27487 0.27797 0.28078 0.28674 0.29442 0.29924 0.32989 0.33315 0.33544 0.33807 0.33882 0.33903 0.33950 0.34005 0.34059 0.34126 0.34187 0.34212 0.34244 0.34249 0.34289 0.34432 0.35199 0.35487 0.35775 0.38137 0.52528 0.58206 RFO step: Lambda=-5.23126553D-09. 1 2 3 0.00149970 0.00000233 0.00000000 0.00000213 0.00000002 0.00000002 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 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 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 2.79435 1.87250 2.91384 2.93051 2.91460 2.09927 2.92397 2.94933 2.89360 2.10769 2.91526 2.10968 2.09428 2.09765 2.92135 2.09957 2.09277 2.09539 2.09087 2.08331 2.09370 2.09035 2.87542 2.57090 2.09213 2.09388 2.08491 2.07219 2.06889 1.89595 1.90953 1.95193 1.85830 1.94989 1.89433 1.89669 1.89857 2.00042 1.87985 1.95513 1.85644 1.86622 1.86174 1.93360 1.91097 1.95825 1.89777 1.90071 1.95032 1.92246 1.91632 1.88417 1.91628 1.87243 1.97182 1.90222 1.90354 1.90758 1.91777 1.85734 1.94394 1.89342 1.92528 1.91980 1.91164 1.86817 1.93021 1.93434 1.93506 1.88582 1.89668 1.88009 2.01741 2.15598 2.10980 1.94820 1.93504 1.94654 1.86231 1.88049 1.88782 2.11514 2.13822 2.02983 3.09915 0.96322 -1.13341 -3.07066 -0.95030 1.15320 1.04263 -3.12019 -1.01668 -1.02673 1.09363 -3.08605 0.93863 -1.18546 3.07670 3.10972 0.98562 -1.03541 -1.08246 3.07663 1.05561 -0.97881 1.11222 -3.08394 -3.12597 -1.03494 1.05208 1.06760 -3.12456 -1.03754 -0.99593 1.09832 -3.12659 3.08366 -1.10528 0.95299 1.00940 3.10365 -1.12126 0.97263 -1.14277 3.09930 -3.08104 1.08674 -0.95437 -1.04785 3.11993 1.07882 -2.90297 0.23588 1.20621 -1.93813 -0.82107 2.31778 3.09227 0.97569 -1.06023 1.01362 -1.10296 -3.13887 -1.08818 3.07842 1.04251 -0.97337 1.12657 -3.10792 1.14771 -3.03554 -0.98685 -3.10346 -1.00352 1.04517 -1.10071 0.97301 3.07789 2.04355 -2.16591 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-0.00006 -0.00002 0.00009 -0.00006 0.00002 -0.00009 0.00006 -0.00001 0.00001 -0.00001 -0.00020 -0.00021 -0.00020 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00006 0.00006 0.00001 0.00003 0.00004 0.00002 0.00005 0.00005 0.00001 0.00001 0.00002 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 0.00012 0.00018 0.00018 -0.00004 0.00002 0.00002 0.00009 0.00015 0.00015 -0.00014 -0.00017 -0.00020 -0.00006 -0.00010 -0.00013 -0.00012 -0.00015 -0.00019 -0.00191 -0.00189 -0.00204 -0.00202 -0.00201 -0.00198 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00005 0.00005 0.00009 0.00009 0.00004 0.00008 0.00008 0.00001 0.00006 0.00006 -0.00337 -0.00330 -0.00321 -0.00340 -0.00332 -0.00323 0.00025 0.00043 0.00027 0.00045 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 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 0.00000 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0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00007 0.00008 0.00009 0.00009 0.00000 0.00001 -0.00007 -0.00005 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00005 -0.00006 -0.00002 0.00013 -0.00004 -0.00008 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00006 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00001 -0.00008 -0.00004 0.00010 -0.00007 0.00004 -0.00009 0.00006 -0.00001 0.00002 -0.00001 -0.00062 -0.00065 -0.00063 -0.00010 -0.00005 -0.00010 -0.00008 -0.00003 -0.00008 -0.00008 -0.00003 -0.00008 0.00007 0.00007 0.00009 0.00004 0.00004 0.00006 0.00006 0.00006 0.00008 0.00005 0.00005 0.00005 0.00009 0.00009 0.00009 0.00006 0.00006 0.00006 0.00017 0.00026 0.00023 -0.00001 0.00008 0.00005 0.00013 0.00023 0.00020 -0.00019 -0.00024 -0.00026 -0.00012 -0.00018 -0.00019 -0.00017 -0.00022 -0.00024 -0.00184 -0.00188 -0.00197 -0.00201 -0.00195 -0.00199 0.00000 -0.00004 -0.00005 -0.00005 -0.00009 -0.00010 0.00000 -0.00004 -0.00005 0.00004 0.00010 0.00010 0.00004 0.00010 0.00009 0.00000 0.00007 0.00006 -0.00337 -0.00329 -0.00319 -0.00333 -0.00324 -0.00314 0.00034 0.00043 0.00029 0.00038 2.79430 1.87249 2.91383 2.93048 2.91461 2.09927 2.92400 2.94931 2.89360 2.10770 2.91526 2.10968 2.09429 2.09766 2.92136 2.09957 2.09276 2.09540 2.09086 2.08330 2.09370 2.09035 2.87544 2.57091 2.09213 2.09386 2.08490 2.07218 2.06888 1.89598 1.90949 1.95193 1.85831 1.94990 1.89436 1.89669 1.89862 2.00037 1.87983 1.95527 1.85640 1.86614 1.86177 1.93362 1.91097 1.95824 1.89775 1.90068 1.95038 1.92243 1.91629 1.88423 1.91621 1.87244 1.97186 1.90221 1.90356 1.90757 1.91776 1.85732 1.94397 1.89345 1.92526 1.91981 1.91159 1.86818 1.93022 1.93433 1.93506 1.88582 1.89668 1.88010 2.01748 2.15598 2.10972 1.94816 1.93514 1.94647 1.86234 1.88040 1.88788 2.11513 2.13823 2.02982 3.09853 0.96257 -1.13404 -3.07076 -0.95035 1.15310 1.04256 -3.12022 -1.01677 -1.02681 1.09360 -3.08613 0.93870 -1.18539 3.07678 3.10976 0.98567 -1.03535 -1.08240 3.07670 1.05568 -0.97876 1.11227 -3.08389 -3.12588 -1.03485 1.05218 1.06765 -3.12450 -1.03748 -0.99576 1.09858 -3.12636 3.08365 -1.10520 0.95305 1.00954 3.10388 -1.12106 0.97245 -1.14301 3.09905 -3.08116 1.08657 -0.95456 -1.04802 3.11971 1.07858 -2.90481 0.23400 1.20424 -1.94014 -0.82302 2.31579 3.09227 0.97565 -1.06028 1.01357 -1.10305 -3.13897 -1.08818 3.07839 1.04246 -0.97332 1.12668 -3.10783 1.14775 -3.03544 -0.98676 -3.10346 -1.00346 1.04522 -1.10408 0.96973 3.07470 2.04022 -2.16915 -0.06418 3.13821 -0.00644 -0.00632 3.13222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.010053 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.045478e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 4 24 4 6 8 12 5 7 9 13 5 14 15 16 7 17 18 19 20 21 22 23 10 11 25 26 27 28 29 1.4787 0.9909 1.5419 1.5508 1.5423 1.1109 1.5473 1.5607 1.5312 1.1153 1.5427 1.1164 1.1082 1.11 1.5459 1.111 1.1074 1.1088 1.1064 1.1024 1.1079 1.1062 1.5216 1.3605 1.1071 1.108 1.1033 1.0966 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 6 6 8 5 5 5 7 7 9 1 1 1 2 2 5 3 3 3 4 4 15 2 2 2 7 7 17 3 3 3 6 6 19 2 2 2 21 21 22 3 3 10 9 9 9 25 25 26 9 9 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 24 6 8 12 8 12 12 7 9 13 9 13 13 2 5 14 5 14 14 4 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 10 11 11 25 26 27 26 27 27 28 29 29 108.6298 109.408 111.8376 106.4727 111.7206 108.5373 108.6726 108.78 114.6158 107.7073 112.0208 106.366 106.9263 106.6697 110.787 109.4903 112.1992 108.7341 108.9026 111.7453 110.1491 109.7972 107.9548 109.7947 107.2822 112.977 108.9894 109.0649 109.2963 109.8804 106.4175 111.3797 108.4851 110.3105 109.9963 109.5291 107.0382 110.5931 110.8296 110.8706 108.0493 108.6718 107.7213 115.5888 123.5283 120.8827 111.6236 110.8695 111.5284 106.7022 107.7442 108.1643 121.1885 122.5108 116.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 6 6 6 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 7 7 7 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 7 7 13 13 1 1 1 2 2 2 14 14 14 2 2 2 17 17 17 18 18 18 3 3 3 11 11 11 3 3 10 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 2 5 14 1 5 14 1 5 14 1 5 14 7 17 18 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 4 15 16 4 15 16 4 15 16 6 19 20 6 19 20 6 19 20 10 11 10 11 10 11 3 15 16 3 15 16 3 15 16 3 19 20 3 19 20 3 19 20 25 26 27 25 26 27 28 29 28 177.5682 55.1882 -64.9397 -175.936 -54.4482 66.0737 59.7385 -178.7737 -58.2517 -58.8273 62.6605 -176.8176 53.7797 -67.922 176.2817 178.1736 56.4719 -59.3244 -62.0203 176.2781 60.4817 -56.0814 63.7255 -176.697 -179.1047 -59.2977 60.2798 61.1688 -179.0242 -59.4467 -57.0624 62.929 -179.1404 176.6804 -63.3281 54.6024 57.8345 177.8259 -64.2435 55.7278 -65.476 177.577 -176.5304 62.2657 -54.6812 -60.0374 178.7588 61.8119 -166.3279 13.5148 69.1107 -111.0467 -47.0438 132.7989 177.1739 55.9027 -60.7466 58.0763 -63.195 -179.8442 -62.3481 176.3807 59.7314 -55.7698 64.5478 -178.0709 65.7588 -173.9236 -56.5423 -177.8152 -57.4976 59.8837 -63.0659 55.7496 176.3501 117.0869 -124.0976 -3.4971 179.787 -0.3933 -0.3784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 136.1064 AuxInfo=1/0/N:11,10,8,6,7,5,9,2,3,4,1/CRV:1.3,7.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417455 0.000000 3.773418 2.977518 0.000000 1.425562 1.537103 2.538747 0.000000 2.404832 2.537261 1.532563 1.530587 0.000000 3.771697 1.533890 2.533264 2.527707 2.948053 0.000000 4.236212 2.536075 1.534006 2.954155 2.520418 1.527622 0.000000 2.939826 1.531021 4.383968 2.534687 3.896427 2.515122 3.883168 0.000000 4.899580 4.357183 1.499351 3.862313 2.496736 3.857529 2.497477 5.824879 0.000000 5.956894 5.520450 2.545885 4.885083 3.608600 4.880240 3.610007 6.886110 1.500007 0.000000 5.306830 4.840749 2.484656 4.485675 3.062974 4.482034 3.063115 6.369480 1.341293 2.485281 0.000000 2.619028 1.098789 3.374743 2.155035 2.804653 2.154929 2.803739 2.128612 4.535302 5.872028 4.708964 0.000000 4.083608 3.332388 1.098952 2.771137 2.139848 2.765130 2.141503 4.509689 2.129306 2.539071 3.366597 4.005092 0.000000 2.044797 2.170085 2.835165 1.097135 2.161883 2.830212 3.388454 2.743305 4.208803 4.944828 5.079796 3.063606 2.621045 0.000000 2.579729 2.828690 2.188912 2.147585 1.098350 3.388088 2.840466 4.235264 2.744573 4.071395 2.793918 2.651748 3.069956 3.052628 0.000000 2.665241 3.481178 2.172394 2.157099 1.098326 3.941632 3.476766 4.685171 2.750084 3.531108 3.379500 3.800068 2.470303 2.457243 1.745835 0.000000 4.140360 2.168596 2.818234 2.824838 3.372419 1.097648 2.153863 2.730774 4.192468 4.926983 5.066393 3.064871 2.601018 2.686507 4.070843 4.188627 0.000000 4.572718 2.168365 3.475297 3.478831 3.936623 1.096750 2.152993 2.756676 4.644399 5.692490 5.103515 2.465927 3.764547 3.832340 4.198857 4.975091 1.760969 0.000000 4.433551 2.814387 2.184952 3.378480 2.828377 2.141101 1.097332 4.210361 2.745781 4.075442 2.795367 2.636388 3.067700 4.071318 2.709376 3.836526 3.044996 2.425827 0.000000 5.281893 3.476567 2.170175 3.943658 3.473618 2.151634 1.097352 4.662267 2.750887 3.531242 3.383164 3.798657 2.465205 4.200249 3.847007 4.313466 2.443938 2.478100 1.759828 0.000000 2.634527 2.180376 5.029693 2.799166 4.232232 3.476716 4.705271 1.094862 6.421620 7.531460 6.872330 2.461341 5.219545 3.092542 4.438160 4.898173 3.759492 3.746446 4.912471 5.585191 0.000000 3.337596 2.181265 4.561457 2.797280 4.204138 2.801244 4.207140 1.095272 6.057033 6.923783 6.797931 3.056848 4.418089 2.554626 4.777028 4.856879 2.565900 3.161145 4.769457 4.855388 1.772337 0.000000 3.929216 2.174494 4.995586 3.489362 4.704113 2.738759 4.178019 1.095201 6.387583 7.489794 6.846620 2.476581 5.177635 3.756347 4.935969 5.594657 3.031688 2.525061 4.385421 4.823827 1.766894 1.771971 0.000000 0.972381 3.257720 3.987460 1.952799 2.542998 4.468953 4.752759 3.807266 4.962507 5.866504 5.415745 3.517242 4.199813 2.276116 2.801826 2.377640 4.726909 5.365262 5.011650 5.763754 3.495940 4.036087 4.839421 0.000000 6.436220 5.656205 2.818282 5.214480 4.144517 4.758859 3.564724 6.927734 2.142300 1.094875 3.197629 6.113848 2.552994 5.151254 4.722250 4.221896 4.645473 5.482101 4.185165 3.185344 7.694136 6.867846 7.442382 6.437177 0.000000 5.730489 5.656143 2.817981 4.762744 3.562830 5.208639 4.145882 6.932544 2.142298 1.094911 3.197482 6.113496 2.552862 4.661791 4.177815 3.185503 5.131493 6.141073 4.722970 4.220318 7.497241 6.866310 7.660169 5.482581 1.778346 0.000000 6.815233 6.457899 3.491890 5.830675 4.451996 5.826202 4.453194 7.873610 2.164721 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0.17896 0.33323 -0.10498 0.01830 0.18393 -0.22197 -0.00455 -0.09930 0.23644 0.02193 -0.47996 0.34709 0.94976 -0.53777 -0.63835 -0.00934 0.03002 0.23892 -0.02856 0.01615 -0.00743 0.00083 0.00146 -0.00762 -0.00076 -0.00312 0.00326 0.01387 -0.00256 0.00176 0.00015 0.00005 -0.00076 0.00255 -0.00027 -0.00144 0.00040 0.00035 -0.00019 0.00073 -0.00008 0.00171 0.00438 0.01023 -0.02250 0.00039 -0.02033 -0.03697 -0.00847 0.02297 -0.00510 -0.04044 0.03836 0.01801 -0.02318 -0.00849 0.02130 0.02767 -0.01609 0.01447 -0.01426 -0.01881 0.07457 0.12241 -0.01487 -0.10215 0.01154 0.05075 0.00258 0.00976 -0.02497 0.01580 0.01083 0.00120 -0.01532 -0.29945 -0.05842 0.10771 0.02361 0.28810 -0.47790 0.36808 -0.29562 0.07964 -0.05577 -0.23293 -0.01194 0.02217 0.28235 0.44727 0.04829 0.04319 -0.77877 -0.16877 0.53885 0.23663 -0.09442 0.26284 -0.88355 1.22883 -0.17147 -0.08362 -0.11534 -0.77032 -0.24412 0.13726 -0.58597 -0.12975 -1.11701 0.11800 1.15866 0.33087 -0.13619 0.86004 -0.26610 0.10723 -0.29792 -0.44056 0.26836 -0.02495 -0.06735 -0.70355 -1.33515 -0.24804 -0.35764 0.63838 0.23635 0.13082 -0.24362 -0.46197 2.99302 0.48163 0.44107 -0.25848 0.15936 0.29416 0.35643 -0.49209 0.02640 -0.88943 -0.53309 0.08520 0.13014 0.07774 0.08242 0.31042 -0.40938 -0.12895 -0.13445 -0.05201 -0.08923 0.58737 0.18195 0.09207 -0.62426 -0.00771 1.75974 -0.84809 -1.61444 2.60390 1.96994 0.14777 -0.12721 -1.10616 0.05316 -0.02367 -0.00397 0.00628 0.03718 0.07878 -0.04257 0.02930 -0.01498 -0.09234 0.05799 -0.01507 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13227 0.85950 0.94092 0.91099 1.23251 0.97375 1.26277 0.46254 0.19545 0.46063 1.17429 0.81412 0.72747 0.51852 0.87042 0.86010 0.90738 -0.02461 0.01814 0.14046 1.17424 0.81403 0.72322 0.60639 0.88111 0.86749 0.91104 -0.02703 0.03797 0.14421 1.17439 0.81404 0.74137 0.53863 0.85211 0.80089 0.91521 0.05525 0.03864 0.18319 1.17427 0.81407 0.72611 0.62996 0.87181 0.88490 0.92328 0.09045 0.19108 0.24010 1.17426 0.81418 0.72275 0.62054 0.87207 0.89191 0.91423 0.07088 0.16633 0.21329 1.17426 0.81415 0.72445 0.62667 0.87886 0.88616 0.91030 0.10473 0.16042 0.21087 1.17421 0.81428 0.72526 0.70249 0.88232 0.92913 0.91445 0.16113 0.23997 0.22289 1.17445 0.81396 0.76147 0.34246 0.89435 0.74568 0.92552 -0.21376 0.16944 -0.13868 1.17419 0.81424 0.72765 0.72450 0.91048 0.92324 0.91044 0.20551 0.23091 0.22359 1.17435 0.81418 0.74489 0.60775 0.93224 0.78905 0.93200 0.30721 0.29745 0.16210 0.51857 0.25887 0.52210 0.26686 0.52550 0.28147 0.51497 0.24068 0.51963 0.28703 0.51867 0.27962 0.51896 0.27202 0.51860 0.26392 0.51928 0.26791 0.51269 0.23463 0.51583 0.28263 0.51590 0.27358 0.49992 0.16514 0.51312 0.25887 0.51334 0.26126 0.51432 0.25651 0.51862 0.26201 0.51980 0.25887 -1.2886 0.1209 -1.5507 2.0198 -75.2441 -67.2362 -67.6619 2.5993 -0.0928 2.9806 -5.1967 2.8111 2.3855 2.5993 -0.0928 2.9806 -27.7800 -19.2805 4.2948 4.3442 6.6770 -3.9677 0.0251 -1.8043 -7.8974 7.3258 -2105.0754 -509.3278 -280.4658 18.4376 -3.3977 -41.2222 21.0243 -7.6801 -1.5452 -466.7440 -396.8513 -144.5667 7.3617 -1.0704 -2.2102 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 0 136.1064 AuxInfo=1/0/N:11,10,8,6,7,5,9,2,3,4,1/CRV:1.3,7.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423268 0.000000 3.862507 3.035748 0.000000 1.478704 1.541935 2.557872 0.000000 2.487092 2.560266 1.547299 1.542691 0.000000 3.799576 1.550757 2.566089 2.524193 2.953006 0.000000 4.305277 2.581928 1.560720 2.967373 2.526830 1.545914 0.000000 2.909117 1.542339 4.453005 2.554533 3.932011 2.560072 3.947265 0.000000 5.077120 4.483705 1.531228 3.946254 2.590857 3.930403 2.563708 5.951440 0.000000 6.395447 5.493770 2.583133 5.124900 3.954635 4.577150 3.202137 6.869391 1.521606 0.000000 5.310430 5.170349 2.548882 4.485071 2.954829 4.914155 3.575302 6.680290 1.360463 2.508230 0.000000 2.604365 1.110886 3.404751 2.140807 2.780295 2.175843 2.831160 2.170248 4.657415 5.787046 5.122179 0.000000 4.139014 3.346357 1.115341 2.757397 2.165160 2.761382 2.158892 4.529141 2.140815 2.709630 3.296607 4.005954 0.000000 2.129432 2.174776 2.812582 1.116393 2.177638 2.799800 3.367363 2.774212 4.221209 5.193155 4.936834 3.067589 2.546521 0.000000 2.681857 2.806746 2.191737 2.159209 1.108247 3.334436 2.789047 4.231310 2.882503 4.351310 2.870704 2.567238 3.092864 3.081249 0.000000 2.749726 3.516693 2.188547 2.184467 1.110030 3.970059 3.499210 4.734162 2.811293 4.164630 2.910731 3.779034 2.524711 2.508774 1.786422 0.000000 4.162962 2.181868 2.849691 2.819426 3.388523 1.111044 2.181612 2.767577 4.233989 4.659662 5.370134 3.090912 2.585941 2.636090 4.042145 4.233293 0.000000 4.593614 2.180184 3.525486 3.482622 3.951953 1.107445 2.186469 2.790162 4.742169 5.253222 5.703666 2.500363 3.777454 3.811156 4.146528 5.011527 1.776618 0.000000 4.485135 2.872039 2.182373 3.379957 2.789828 2.188997 1.108834 4.295110 2.813142 3.613879 3.476312 2.672648 3.075542 4.053667 2.593630 3.799445 3.100445 2.510358 0.000000 5.362523 3.529570 2.204282 3.969840 3.496846 2.181198 1.106440 4.737031 2.780914 2.851873 3.948394 3.836346 2.505225 4.186957 3.810335 4.356547 2.488586 2.517375 1.781204 0.000000 2.534625 2.188673 5.067758 2.780911 4.231509 3.519042 4.762111 1.102439 6.530555 7.593208 7.094978 2.519880 5.199140 3.086298 4.426187 4.891988 3.779276 3.803181 4.996810 5.654320 0.000000 3.363849 2.195819 4.624355 2.847487 4.265295 2.815242 4.248869 1.107941 6.155018 6.926282 7.017334 3.100374 4.427094 2.610085 4.805238 4.948012 2.563195 3.148014 4.834175 4.900459 1.788796 0.000000 3.889088 2.195001 5.094795 3.517206 4.748202 2.822958 4.273178 1.106168 6.545520 7.369524 7.307729 2.514680 5.237363 3.802695 4.916514 5.652250 3.124601 2.598376 4.500969 4.936993 1.794382 1.788082 0.000000 0.990884 3.292672 4.086144 2.025970 2.627545 4.529609 4.837279 3.823229 5.131098 6.477463 5.224216 3.502184 4.292705 2.418914 2.901112 2.466939 4.798239 5.418787 5.053519 5.868370 3.426501 4.126505 4.843369 0.000000 6.738937 5.450033 2.896861 5.393701 4.382919 4.308199 2.935812 6.780424 2.186899 1.107107 3.228402 5.706471 3.083485 5.510816 4.696916 4.828106 4.432166 4.778813 3.299028 2.263014 7.605735 6.865964 7.123693 6.971806 0.000000 6.505743 5.661234 2.830935 5.189127 4.197045 4.721858 3.586977 6.905155 2.178132 1.108035 3.259882 6.146859 2.496553 5.017107 4.830351 4.289530 4.543087 5.472112 4.256788 3.199644 7.649432 6.785695 7.469032 6.535274 1.777227 0.000000 7.234466 6.490669 3.533615 6.052025 4.755480 5.630552 4.196386 7.906803 2.182799 1.103285 2.629418 6.697545 3.725548 6.161297 5.031096 4.823973 5.758883 6.275871 4.439385 3.843075 8.589897 7.998282 8.410981 7.235152 1.785341 1.790859 0.000000 6.374385 6.245758 3.549599 5.578460 4.046095 5.903696 4.484639 7.762600 2.144384 2.734192 1.096554 6.165300 4.197925 5.995593 3.919189 3.910344 6.336696 6.637432 4.331787 4.682397 8.187988 8.090932 8.362250 6.235903 3.476321 3.541362 2.387132 0.000000 4.684885 4.918150 2.816891 4.130165 2.618233 4.990137 3.841525 6.399505 2.156501 3.524363 1.094809 4.736513 3.668461 4.737429 2.263333 2.485346 5.554278 5.797965 3.603276 4.464569 6.658090 6.841174 7.070922 4.541954 4.182234 4.200163 3.723568 1.861420 0.000000 1.9985759 0.6355831 0.5174272 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= 144 144 144 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5032 LenP2D= 17491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.42D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.104716968689 -466.200225906275 -0.095508937586 -466.415095405327 -0.214869499052 -466.418483149765 -0.003387744438 -466.421085456825 -0.002602307060 -466.421172933828 -0.000087477003 -466.421176858050 -0.000003924222 -466.421433573515 -0.000256715464 -466.421433226600 0.000000346915 -466.421433947747 -0.000000721148 -466.421434012363 -0.000000064615 -466.421434015376 -0.000000003013 -466.421434015440 -0.000000000064 -466.421434015448 -0.000000000008 -466.421434015 14 4.646120441555e+02 -2.400768230914e+03 8.118573074740e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06959256e-01 4.75478596e-02 -6.10083564e-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 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 0.025881731 -0.010031509 0.017728095 0.009098404 -0.000110129 -0.005414428 0.002933876 0.000150624 0.004569528 -0.012616895 0.014928991 0.002690920 0.003874220 0.000322231 -0.002280343 -0.003099350 -0.001475324 0.000528677 0.005233013 0.006909054 -0.000885240 0.003422691 -0.002903157 0.002334936 -0.007928946 -0.000683548 -0.008473231 -0.005265582 -0.000864690 0.002828382 -0.006735301 -0.001950615 0.011467718 -0.004026688 -0.003550941 0.007121365 0.000574741 0.001573788 -0.007676637 -0.001864147 0.007929654 -0.012676043 -0.000097172 0.002503175 0.005824562 -0.004174384 -0.005915887 -0.005008669 0.002253453 0.000970326 -0.008126180 0.004383310 0.004902636 0.002511858 -0.003464266 -0.003046674 0.005951777 -0.005789349 0.004143242 -0.001323133 0.002819525 -0.005087076 0.000751196 0.000600163 0.000918958 -0.007696706 0.002371678 0.006628944 0.002328581 -0.003069468 -0.015907579 -0.004238424 0.000497665 0.005751224 -0.006705997 0.001649984 -0.004017170 -0.007724885 -0.005591226 -0.000901465 0.002041863 -0.006636815 -0.001040302 0.003018955 0.004765138 -0.000146781 0.006531503 0.025881731 0.006398278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.431007879001 -466.431027786805 -0.000019907804 -466.431094937885 -0.000067151080 -466.431095214114 -0.000000276229 -466.431095208004 0.000000006110 -466.431095288833 -0.000000080829 -466.431095293443 -0.000000004610 -466.431095293726 -0.000000000283 -466.431095293778 -0.000000000052 -466.431095293765 0.000000000013 -466.431095294 10 4.639002287210e+02 -2.381748030131e+03 8.027771413289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.750145 -9.941126 -9.909843 -9.906158 -9.893205 -9.891702 -9.890076 -9.889268 -9.888420 -9.880583 -9.868987 -0.916882 -0.760960 -0.720777 -0.673265 -0.661387 -0.613346 -0.598466 -0.550130 -0.531986 -0.496344 -0.467739 -0.442363 -0.414553 -0.409844 -0.393331 -0.383987 -0.373439 -0.364952 -0.351814 -0.340713 -0.334993 -0.324497 -0.311774 -0.308427 -0.298906 -0.285895 -0.284366 -0.273577 -0.264693 -0.251700 -0.211914 -0.209809 -0.014996 0.047857 0.080559 0.088871 0.101260 0.107016 0.114145 0.119448 0.130416 0.135778 0.141552 0.146212 0.156949 0.160005 0.165548 0.172758 0.175626 0.182765 0.188507 0.193873 0.199164 0.204027 0.213847 0.214367 0.225470 0.230199 0.249536 0.262047 0.270963 0.279782 0.283635 0.287937 0.300976 0.314064 0.328467 0.335789 0.339115 0.351609 0.359805 0.373363 0.386922 0.391087 0.401153 0.420637 0.439400 0.457868 0.469611 0.480609 0.492319 0.503659 0.510000 0.517408 0.546817 0.552114 0.579105 0.618626 0.632456 0.640577 0.687055 0.733576 0.798663 0.812314 0.822751 0.856431 0.882562 0.916964 0.933693 0.949773 0.973820 0.998056 1.002703 1.021191 1.050663 1.058408 1.070603 1.087207 1.093222 1.119945 1.143026 1.155924 1.178159 1.187983 1.213177 1.233845 1.245864 1.251959 1.274909 1.309493 1.431354 1.467590 1.505357 1.750532 22.403801 22.522069 22.596930 22.618700 22.633637 22.658921 22.682355 22.696622 22.704951 22.724151 41.540774 29.118271 15.959900 15.957225 15.958006 15.958249 15.957580 15.955998 15.957647 15.956033 15.955559 15.956705 2.514904 1.365400 1.443232 1.424002 1.503671 1.427667 1.446199 1.444390 1.415382 1.127957 1.315606 1.492006 1.075350 0.983744 1.048351 1.154488 1.096219 1.056123 1.157774 1.169498 1.172006 1.181315 1.328171 1.215703 1.308288 1.278519 1.499890 1.178502 1.440722 1.654264 1.222287 2.117310 1.355136 1.455357 1.192978 1.147739 1.050113 1.114156 1.130892 1.125470 1.099974 1.047910 1.441263 1.093906 1.254359 1.050205 1.133596 1.272371 1.188677 1.255406 1.103678 1.567990 1.184151 1.239432 1.514180 1.086508 1.216230 1.334069 1.291891 1.598056 1.440234 1.692071 1.466540 1.320655 1.526524 1.538147 1.591349 1.522881 1.377148 1.540129 2.116685 1.553308 1.544922 1.662471 2.207237 1.754690 2.181416 1.852425 2.341717 2.078416 2.382551 2.277877 1.932574 2.249637 1.919566 2.215891 2.556267 2.232039 1.922072 2.268827 2.108986 2.178074 2.277557 2.507986 2.367109 3.013392 3.003419 2.997290 3.080625 3.082434 3.073119 2.866412 3.060182 2.847233 2.585203 2.822759 2.805775 2.613086 2.642585 2.892750 2.661286 2.638151 2.690498 2.720361 2.652162 2.706451 2.725781 2.681779 2.639890 2.711833 3.016734 2.996425 3.040799 4.847517 57.411919 57.414617 57.410146 57.401325 57.402280 57.386565 57.380637 57.386570 57.394975 57.389319 105.847372 4.639002287210D+02 PT3666S 2017-06-17T06:56:00.000+02:00 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 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 -0.431341 -0.006294 -0.132651 -0.113710 -0.546030 -0.460423 -0.490869 -0.766133 0.525130 -0.844744 -0.761210 0.222561 0.211037 0.193021 0.244346 0.193342 0.201705 0.209022 0.217477 0.212818 0.252675 0.201536 0.210521 0.334936 0.228010 0.225396 0.229171 0.219372 0.221332 0.00000 -9.89170 -9.89008 -9.88927 -9.88842 -9.88058 -9.86899 -0.91688 -0.76096 -0.72078 -0.67326 -0.66139 -0.61335 -0.59847 -0.55013 -0.53199 -0.49634 -0.46774 -0.44236 -0.41455 -0.40984 -0.39333 -0.38399 -0.37344 -0.36495 -0.35181 -0.34071 -0.33499 -0.32450 -0.31177 -0.30843 -0.29891 -0.28589 -0.28437 -0.27358 -0.26469 -0.25170 -0.21191 -0.20981 -0.01500 0.04786 0.08056 0.08887 0.10126 0.10702 0.11414 0.11945 0.13042 0.13578 0.14155 0.14621 0.15695 0.16001 0.16555 0.17276 0.17563 0.18277 0.18851 0.19387 0.19916 0.20403 0.21385 0.21437 0.22547 0.23020 0.24954 0.26205 0.27096 0.27978 0.28364 0.28794 0.30098 0.31406 0.32847 0.33579 0.33912 0.35161 0.35980 0.37336 0.38692 0.39109 0.40115 0.42064 0.43940 0.45787 0.46961 0.48061 0.49232 0.50366 0.51000 0.51741 0.54682 0.55211 0.57910 0.61863 0.63246 0.64058 0.68705 0.73358 0.79866 0.81231 0.82275 0.85643 0.88256 0.91696 0.93369 0.94977 0.97382 0.99806 1.00270 1.02119 1.05066 1.05841 1.07060 1.08721 1.09322 1.11994 1.14303 1.15592 1.17816 1.18798 1.21318 1.23385 1.24586 1.25196 1.27491 1.30949 1.43135 1.46759 1.50536 1.75053 22.40380 22.52207 22.59693 22.61870 22.63364 22.65892 22.68235 22.69662 22.70495 22.72415 41.54077 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 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 -18.75015 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85944 0.94436 0.92767 1.19100 0.97384 1.26830 0.45967 0.21237 0.48637 1.17433 0.81412 0.72687 0.52881 0.86363 0.85036 0.90472 -0.01520 0.02642 0.13697 1.17432 0.81405 0.72187 0.61231 0.86350 0.85866 0.89991 -0.01147 0.02116 0.13916 1.17448 0.81400 0.73820 0.57185 0.82674 0.81847 0.88413 0.04585 0.07672 0.14708 1.17428 0.81411 0.72164 0.65230 0.86635 0.89151 0.90929 0.08922 0.19379 0.19166 1.17430 0.81420 0.72178 0.63624 0.85986 0.89542 0.89953 0.06702 0.18479 0.18773 1.17431 0.81417 0.72212 0.64491 0.87205 0.86655 0.91264 0.11261 0.12563 0.22343 1.17424 0.81430 0.72386 0.71181 0.87622 0.92508 0.90706 0.16404 0.23728 0.21772 1.17451 0.81400 0.75957 0.37702 0.88186 0.81042 0.84147 -0.18443 0.05076 -0.01262 1.17421 0.81429 0.72378 0.73800 0.90465 0.91280 0.90728 0.20536 0.22375 0.22571 1.17440 0.81419 0.74512 0.63873 0.92832 0.83721 0.86104 0.25788 0.25769 0.21907 0.51368 0.27249 0.51236 0.30510 0.51588 0.30800 0.51042 0.27798 0.51300 0.29168 0.51278 0.29388 0.51426 0.28212 0.51249 0.27340 0.51638 0.27974 0.50839 0.23594 0.51063 0.29336 0.51129 0.28237 0.49062 0.17882 0.50908 0.26346 0.50850 0.27064 0.51065 0.26210 0.51323 0.27415 0.51572 0.25688 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 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 -0.455380 -0.011019 -0.093462 -0.097526 -0.504166 -0.440881 -0.468411 -0.751619 0.487439 -0.829835 -0.733649 0.213824 0.182533 0.176120 0.211596 0.195326 0.193339 0.203623 0.214106 0.203886 0.255673 0.196006 0.206339 0.330558 0.227457 0.220857 0.227251 0.212615 0.227400 0.00000 -5.54660508e-01 6.47155571e-02 -4.89998334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4098 0.1645 -1.2455 1.8883 -75.8515 -65.4562 -69.7349 0.6524 -0.9956 0.5442 -5.5039 4.8913 0.6126 0.6524 -0.9956 0.5442 -33.2626 -17.8036 -2.5290 7.2751 11.8286 -5.4591 -1.5118 -0.7999 1.7522 7.6162 -2215.5702 -544.1884 -244.9036 18.2961 -4.0781 -48.2536 72.6241 10.3849 77.1759 -481.8378 -419.5998 -148.2594 28.3541 0.6361 5.9014 0 -466.4310953 3.612E-9 6.593E-6 -4.0920355,3.6365575,0.4554779,0.485054,-0.7401942,0.4045743 C01 [X(C10H18O1)] -0.5546605 0.0647156 -0.4899983 @ -0.000012567 0.000001463 -0.000011466 -0.000002078 0.000001819 -0.000004108 -0.000005395 0.000017312 -0.000000050 0.000008866 -0.000020266 0.000013599 0.000000237 -0.000003662 0.000005146 0.000007448 -0.000007469 -0.000000638 0.000006720 -0.000004135 -0.000003351 0.000006628 -0.000012252 -0.000002431 0.000000934 0.000007057 0.000000745 -0.000003856 0.000003412 -0.000000520 -0.000006492 0.000009402 0.000003476 0.000002402 -0.000004458 -0.000001641 -0.000002395 0.000000306 -0.000000544 -0.000005437 -0.000003455 -0.000001136 -0.000004949 0.000003449 0.000002024 -0.000008243 0.000001630 0.000002661 0.000004423 -0.000005379 -0.000003911 0.000005434 -0.000004244 -0.000005565 0.000004272 0.000004071 -0.000000768 0.000008822 0.000004032 -0.000004379 -0.000001689 -0.000011720 -0.000002428 0.000000451 -0.000013125 -0.000002402 0.000004138 -0.000010824 -0.000004672 -0.000009368 -0.000005924 0.000008905 0.000000085 0.000009048 0.000002612 0.000003572 0.000009774 0.000001646 0.000002605 0.000010937 0.000001205 -0.000001344 0.000012993 0.000002610 -0.000003222 0.000010205 0.000005379 136.1064 AuxInfo=1/0/N:11,10,8,6,7,5,9,2,3,4,1/CRV:1.3,7.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000089755 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,8,6,7,5,9,2,3,4,1/CRV:1.3,7.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11152.inp" -scrdir="/scratch/" chk=000089755-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000089755 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 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 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 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 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| 0.000496 0.000098 0.037215 0.008397 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.081928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.6395600775 146 336 146 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 136.1064 AuxInfo=1/0/N:11,10,8,6,7,5,9,2,3,4,1/CRV:1.3,7.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423268 0.000000 3.862507 3.035748 0.000000 1.478704 1.541935 2.557873 0.000000 2.487092 2.560266 1.547299 1.542692 0.000000 3.799576 1.550757 2.566089 2.524193 2.953006 0.000000 4.305277 2.581928 1.560720 2.967373 2.526829 1.545914 0.000000 2.909117 1.542339 4.453005 2.554532 3.932011 2.560072 3.947265 0.000000 5.077120 4.483705 1.531227 3.946254 2.590857 3.930403 2.563707 5.951439 0.000000 6.395447 5.493770 2.583133 5.124901 3.954635 4.577151 3.202136 6.869391 1.521606 0.000000 5.310430 5.170349 2.548881 4.485071 2.954828 4.914155 3.575302 6.680289 1.360463 2.508231 0.000000 2.604365 1.110886 3.404752 2.140807 2.780295 2.175844 2.831160 2.170249 4.657416 5.787047 5.122179 0.000000 4.139013 3.346357 1.115340 2.757397 2.165160 2.761382 2.158892 4.529141 2.140814 2.709631 3.296606 4.005954 0.000000 2.129432 2.174776 2.812582 1.116393 2.177639 2.799801 3.367363 2.774212 4.221209 5.193156 4.936834 3.067590 2.546521 0.000000 2.681856 2.806746 2.191737 2.159209 1.108246 3.334436 2.789047 4.231309 2.882503 4.351310 2.870703 2.567238 3.092863 3.081249 0.000000 2.749726 3.516693 2.188547 2.184467 1.110031 3.970060 3.499210 4.734162 2.811293 4.164630 2.910730 3.779034 2.524710 2.508774 1.786422 0.000000 4.162963 2.181868 2.849691 2.819426 3.388523 1.111044 2.181612 2.767577 4.233989 4.659662 5.370134 3.090913 2.585941 2.636090 4.042144 4.233293 0.000000 4.593614 2.180184 3.525485 3.482621 3.951952 1.107444 2.186469 2.790162 4.742168 5.253222 5.703665 2.500363 3.777454 3.811156 4.146527 5.011526 1.776617 0.000000 4.485134 2.872039 2.182373 3.379957 2.789827 2.188998 1.108835 4.295110 2.813142 3.613879 3.476311 2.672649 3.075541 4.053668 2.593630 3.799445 3.100445 2.510358 0.000000 5.362524 3.529571 2.204282 3.969841 3.496846 2.181198 1.106441 4.737031 2.780914 2.851873 3.948394 3.836347 2.505225 4.186958 3.810336 4.356547 2.488586 2.517375 1.781205 0.000000 2.534625 2.188673 5.067758 2.780911 4.231509 3.519041 4.762111 1.102438 6.530555 7.593208 7.094978 2.519880 5.199139 3.086298 4.426187 4.891988 3.779276 3.803180 4.996810 5.654320 0.000000 3.363850 2.195819 4.624355 2.847488 4.265295 2.815242 4.248869 1.107941 6.155018 6.926282 7.017334 3.100375 4.427094 2.610085 4.805238 4.948013 2.563195 3.148014 4.834175 4.900459 1.788796 0.000000 3.889089 2.195001 5.094796 3.517206 4.748202 2.822958 4.273179 1.106169 6.545520 7.369524 7.307729 2.514680 5.237363 3.802696 4.916514 5.652250 3.124602 2.598376 4.500970 4.936994 1.794382 1.788082 0.000000 0.990884 3.292671 4.086144 2.025970 2.627545 4.529609 4.837279 3.823229 5.131098 6.477463 5.224216 3.502183 4.292704 2.418913 2.901112 2.466939 4.798239 5.418786 5.053519 5.868370 3.426501 4.126505 4.843369 0.000000 6.738937 5.450033 2.896861 5.393702 4.382919 4.308199 2.935812 6.780424 2.186899 1.107106 3.228402 5.706472 3.083485 5.510816 4.696916 4.828106 4.432166 4.778813 3.299028 2.263014 7.605735 6.865964 7.123693 6.971806 0.000000 6.505743 5.661234 2.830935 5.189127 4.197045 4.721858 3.586977 6.905154 2.178132 1.108035 3.259883 6.146860 2.496553 5.017107 4.830351 4.289530 4.543087 5.472111 4.256788 3.199644 7.649431 6.785695 7.469032 6.535274 1.777227 0.000000 7.234466 6.490669 3.533615 6.052026 4.755480 5.630553 4.196386 7.906804 2.182799 1.103285 2.629419 6.697545 3.725549 6.161298 5.031096 4.823973 5.758883 6.275872 4.439385 3.843076 8.589897 7.998282 8.410981 7.235152 1.785341 1.790860 0.000000 6.374385 6.245758 3.549598 5.578460 4.046094 5.903696 4.484638 7.762600 2.144384 2.734192 1.096554 6.165300 4.197925 5.995593 3.919189 3.910344 6.336695 6.637431 4.331786 4.682398 8.187988 8.090932 8.362250 6.235902 3.476321 3.541362 2.387133 0.000000 4.684885 4.918150 2.816891 4.130165 2.618234 4.990138 3.841525 6.399506 2.156501 3.524362 1.094808 4.736514 3.668461 4.737430 2.263334 2.485347 5.554279 5.797965 3.603275 4.464569 6.658091 6.841174 7.070922 4.541954 4.182234 4.200163 3.723568 1.861419 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:11,10,8,6,7,5,9,2,3,4,1/CRV:1.3,7.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9985758 0.6355831 0.5174272 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= 5253 NPrTT= 25936 LenC2= 5032 LenP2D= 17491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.42D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.136904766228 -466.222366524162 -0.085461757934 -466.422735538423 -0.200369014261 -466.427516196652 -0.004780658229 -466.430851318631 -0.003335121979 -466.431073517120 -0.000222198489 -466.431091496383 -0.000017979263 -466.431094768205 -0.000003271822 -466.431136821889 -0.000042053684 -466.431136934218 -0.000000112329 -466.431136924964 0.000000009254 -466.431136941860 -0.000000016896 -466.431136943322 -0.000000001462 -466.431136943345 -0.000000000023 -466.431136943356 -0.000000000011 -466.431136943352 0.000000000004 -466.431136943 16 4.639000474368e+02 -2.381747940964e+03 8.027771965066e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.25D+02 6.06D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 1.76D+01 1.25D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 3.11D-02 1.61D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 3.64D-06 1.56D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.77D-10 1.73D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 6.73D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.139 -5.332 112.134 2.181 -6.604 86.704 169.968 -10.509 191.110 4.960 -22.727 158.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.100S 2017-06-17T07:00:39.000+02:00 -18.75014 -9.94112 -9.90984 -9.90617 -9.89321 -9.89171 -9.89008 -9.88927 -9.88842 -9.88058 -9.86899 -0.91688 -0.76096 -0.72078 -0.67326 -0.66139 -0.61335 -0.59847 -0.55013 -0.53198 -0.49634 -0.46774 -0.44236 -0.41456 -0.40984 -0.39333 -0.38399 -0.37344 -0.36495 -0.35181 -0.34071 -0.33499 -0.32450 -0.31177 -0.30843 -0.29890 -0.28589 -0.28436 -0.27358 -0.26469 -0.25169 -0.21191 -0.20981 -0.01500 0.04786 0.08055 0.08887 0.10125 0.10702 0.11415 0.11945 0.13041 0.13578 0.14155 0.14621 0.15695 0.16001 0.16555 0.17276 0.17563 0.18277 0.18851 0.19388 0.19917 0.20403 0.21385 0.21437 0.22547 0.23020 0.24954 0.26205 0.27096 0.27978 0.28364 0.28793 0.30097 0.31406 0.32846 0.33577 0.33912 0.35161 0.35981 0.37336 0.38693 0.39110 0.40115 0.42063 0.43940 0.45787 0.46962 0.48060 0.49230 0.50366 0.51001 0.51740 0.54680 0.55211 0.57910 0.61863 0.63245 0.64057 0.68704 0.73354 0.79866 0.81232 0.82275 0.85641 0.88257 0.91697 0.93369 0.94977 0.97382 0.99807 1.00270 1.02119 1.05066 1.05840 1.07060 1.08721 1.09322 1.11995 1.14303 1.15592 1.17815 1.18799 1.21318 1.23384 1.24587 1.25196 1.27491 1.30951 1.43136 1.46760 1.50537 1.75053 22.40380 22.52207 22.59693 22.61870 22.63363 22.65892 22.68235 22.69662 22.70495 22.72415 41.54077 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 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 -0.455413 -0.010929 -0.093468 -0.097356 -0.504337 -0.440846 -0.468492 -0.751748 0.487367 -0.829832 -0.733639 0.213789 0.182552 0.176094 0.211661 0.195348 0.193347 0.203591 0.214164 0.203899 0.255699 0.196027 0.206358 0.330552 0.227474 0.220863 0.227250 0.212606 0.227419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.124861 0.202860 0.089084 0.078738 -0.097328 -0.043908 -0.050429 -0.093665 0.487367 -0.154245 -0.293613 0.00000 -5.54796100e-01 -2.16602942e-01 4.44199331e-01 1.26139087e+02 -5.33151847e+00 1.12133990e+02 2.18073259e+00 -6.60374955e+00 8.67044420e+01 -14.4000 -9.9938 -0.0005 -0.0004 0.0008 14.6397 30.7745 72.4130 129.5445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4293 72.3773 129.5323 157.3897 168.5525 194.8845 210.5027 262.2858 286.0748 297.5148 325.8919 340.9372 349.5249 435.7447 449.4848 480.8181 525.9690 527.1875 567.0311 697.0165 765.9974 819.3542 841.8750 888.9951 909.2744 921.4965 927.7383 959.2603 976.6230 992.1136 1009.0092 1031.1253 1050.3848 1056.8643 1073.0112 1089.1112 1111.0191 1137.8648 1170.9457 1200.2516 1217.4313 1245.7771 1256.3246 1274.2994 1281.3782 1298.4155 1318.2667 1321.2740 1326.9965 1341.0683 1360.3286 1377.7421 1392.6901 1401.3818 1425.2958 1459.2284 1462.0153 1463.5579 1471.0041 1473.1747 1477.8240 1482.3918 1663.5316 2905.1210 2917.4381 2955.5782 2965.7822 2966.5586 2969.5909 2974.4692 2976.6579 3026.5167 3030.6229 3038.9505 3043.7218 3058.5668 3084.8842 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