Gaussian 09 GINC-KIMIK2100 CBGUSER 000138505 EM64L-G09RevD.01 12-Jul-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:11,10,9,8,6,7,5,3,4,2,1/E:(5,6)(8,9)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s5;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22624.inp" -scrdir="/scratch/" chk=000138505.chk nprocshared=8 mem=21GB #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 000138505 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 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 2 26 3 4 5 6 12 13 7 14 15 9 16 17 8 18 19 8 20 21 22 23 10 24 25 11 27 28 29 30 31 1.4307 0.9725 1.5365 1.5373 1.5297 1.5299 1.0949 1.0971 1.5294 1.0974 1.097 1.525 1.0977 1.0972 1.5253 1.0969 1.096 1.5251 1.0959 1.0968 1.0971 1.0958 1.5285 1.0962 1.0938 1.5203 1.0962 1.0963 1.0947 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 9 9 16 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 5 5 5 10 10 24 9 9 9 11 11 27 10 10 10 29 29 30 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 27 28 27 28 28 29 30 31 30 31 31 107.9873 107.9545 109.0174 107.754 110.8649 110.4261 110.7189 112.3026 111.4931 110.2314 105.5849 109.1579 107.8733 112.2511 109.8826 110.1748 108.9254 108.2277 107.2331 111.1724 109.7421 110.2243 108.5367 109.894 107.1716 111.634 109.7776 109.5398 109.4536 109.5552 106.7575 111.6066 109.5166 109.7165 109.577 109.5253 106.778 111.6326 109.4023 109.6645 109.4149 109.6772 106.9332 111.004 110.7327 111.2533 109.242 106.9205 107.5457 111.4981 109.8483 109.962 109.1625 109.0417 107.2249 111.0461 111.0078 110.2445 108.309 108.049 108.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 26 26 26 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 9 9 9 27 27 27 28 28 28 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 4 5 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 -179.2021 -58.6915 61.5255 66.2125 -52.0563 -171.8358 -53.1337 -171.4026 68.8179 -176.2243 65.5068 -54.2726 -65.4846 173.1424 55.2046 53.2213 -68.1517 173.9105 176.1427 54.7697 -63.1681 59.2495 -60.8311 -178.6381 -58.437 -178.5176 63.6754 178.3874 58.3069 -59.5002 54.1961 -67.3615 175.7193 175.9006 54.343 -62.5762 -68.3644 170.078 53.1588 -54.3701 -175.8869 67.218 67.55 -53.9668 -170.8618 -176.1769 62.3064 -54.5887 178.7213 -59.7591 59.7846 -60.4861 61.0334 -179.4229 56.4174 177.937 -62.5193 -54.5874 66.6645 -176.3492 67.1575 -171.5905 -54.6043 -176.1017 -54.8497 62.1365 54.6882 -66.5564 176.4427 176.1699 54.9253 -62.0756 -67.0106 171.7448 54.7439 -178.6202 60.2317 -57.5473 58.991 -62.1571 -179.9362 -57.1091 -178.2572 63.9637 60.5064 -60.0461 -179.7745 -177.9467 61.5008 -58.2276 -61.1016 178.3459 58.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5396 LenP2D= 18478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.41D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00363 0.00445 0.00487 0.00523 0.00572 0.00634 0.01234 0.01888 0.02057 0.03524 0.03558 0.03644 0.03676 0.03908 0.04050 0.04267 0.04806 0.04830 0.04858 0.04885 0.04915 0.05045 0.05517 0.05542 0.05633 0.05890 0.06305 0.06838 0.07922 0.08024 0.08071 0.08129 0.08249 0.08331 0.08447 0.08517 0.08600 0.08826 0.09091 0.12022 0.12155 0.12248 0.12302 0.12568 0.14249 0.15745 0.15972 0.16001 0.16054 0.16179 0.17542 0.20571 0.21932 0.22064 0.24181 0.27325 0.28158 0.28270 0.28677 0.29485 0.29603 0.29632 0.30131 0.30706 0.31349 0.33651 0.33975 0.33992 0.34016 0.34024 0.34038 0.34057 0.34075 0.34098 0.34116 0.34126 0.34173 0.34200 0.34234 0.34277 0.34298 0.34335 0.34401 0.34937 0.38000 0.52867 RFO step: Lambda=-3.00310485D-08. 1 2 0.00062461 0.00000042 0.00000036 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.82205 1.87482 2.92085 2.93672 2.93480 2.92276 2.08795 2.09612 2.91934 2.09688 2.09880 2.91795 2.10333 2.09703 2.92250 2.09114 2.09294 2.92230 2.09278 2.09302 2.09935 2.09224 2.92077 2.09386 2.09448 2.91764 2.09722 2.09725 2.09096 2.09067 2.08948 1.88297 1.82485 1.90903 1.90847 1.93413 1.96722 1.91749 1.96705 1.89912 1.88628 1.91616 1.91777 1.87496 1.96871 1.89253 1.90512 1.90710 1.92825 1.85855 2.01464 1.88397 1.89729 1.89983 1.91098 1.84999 1.94934 1.89501 1.91194 1.90531 1.92716 1.87320 1.93268 1.91680 1.90611 1.93057 1.90305 1.87348 1.92962 1.91134 1.92387 1.90768 1.92472 1.86544 1.96373 1.90371 1.91867 1.91586 1.89956 1.85942 1.97059 1.90613 1.90922 1.91016 1.91121 1.85282 1.93704 1.93610 1.94727 1.87715 1.88133 1.88216 -3.11236 -1.04027 1.06021 1.15509 -0.97455 -3.00540 -0.89990 -3.02954 1.22279 -3.05694 1.09661 -0.93424 -1.08355 3.08500 1.06698 0.91934 -1.19530 3.06987 3.10467 0.99003 -1.02798 1.04081 -1.08866 -3.08793 -0.98084 -3.11032 1.17360 3.13611 1.00664 -0.99263 0.94514 -1.15667 3.08591 3.06513 0.96332 -1.07728 -1.15960 3.02177 0.98117 -0.97182 -3.10905 1.12402 1.13452 -1.00271 -3.05282 -3.10944 1.03651 -1.01359 -2.98471 -0.85443 1.17838 -0.86375 1.26653 -2.98384 1.15126 -3.00164 -0.96883 -0.97867 1.12435 -3.11126 1.11711 -3.06306 -1.01548 -3.11072 -1.00771 1.03987 0.98772 -1.11748 3.11981 3.11691 1.01170 -1.03419 -1.10995 3.06803 1.02214 -3.12036 1.03349 -0.98746 1.03943 -1.08991 -3.11085 -0.98942 -3.11876 1.14349 1.04736 -1.03842 -3.13733 -3.10876 1.08865 -1.01026 -1.08443 3.11297 1.01407 -0.00005 0.00001 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00005 -0.00002 0.00007 0.00004 0.00001 -0.00002 0.00005 0.00000 0.00001 0.00008 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00005 0.00000 0.00002 0.00001 -0.00009 0.00002 0.00004 0.00004 -0.00001 -0.00005 -0.00003 0.00000 0.00003 0.00009 -0.00001 -0.00001 -0.00009 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00005 -0.00002 0.00003 -0.00003 -0.00005 0.00007 -0.00004 0.00000 -0.00003 0.00003 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00004 0.00004 -0.00004 -0.00006 0.00008 -0.00001 0.00004 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00021 -0.00017 -0.00013 0.00004 0.00004 0.00002 0.00001 0.00002 -0.00001 0.00004 0.00005 0.00003 -0.00012 -0.00018 -0.00021 -0.00006 -0.00012 -0.00015 -0.00015 -0.00022 -0.00025 0.00009 0.00012 0.00005 0.00007 0.00010 0.00004 0.00011 0.00014 0.00008 -0.00006 -0.00015 -0.00010 -0.00002 -0.00010 -0.00005 -0.00006 -0.00015 -0.00010 0.00012 0.00013 0.00020 0.00024 0.00025 0.00032 0.00018 0.00019 0.00026 0.00012 0.00006 0.00016 0.00013 0.00007 0.00016 0.00012 0.00006 0.00016 0.00016 0.00018 0.00014 0.00026 0.00028 0.00024 0.00020 0.00022 0.00018 -0.00018 -0.00018 -0.00015 -0.00019 -0.00020 -0.00017 -0.00024 -0.00025 -0.00021 0.00042 0.00044 0.00039 0.00048 0.00050 0.00045 0.00044 0.00046 0.00041 0.00013 0.00009 0.00011 0.00015 0.00012 0.00013 0.00014 0.00010 0.00011 -0.00010 0.00003 -0.00010 0.00004 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00006 0.00004 -0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00014 -0.00016 0.00006 0.00007 0.00002 -0.00008 0.00008 -0.00006 -0.00006 -0.00003 0.00013 0.00001 0.00002 -0.00003 0.00006 0.00004 -0.00004 -0.00005 0.00003 -0.00009 0.00002 -0.00005 0.00002 0.00005 0.00006 -0.00001 -0.00002 -0.00003 -0.00005 0.00004 0.00008 0.00000 -0.00002 -0.00007 0.00000 0.00002 0.00008 0.00006 -0.00001 -0.00004 0.00005 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0.00001 0.00004 0.00001 -0.00001 0.00008 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00003 0.00005 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00009 -0.00012 0.00006 0.00009 0.00003 -0.00017 0.00011 -0.00001 -0.00002 -0.00004 0.00007 -0.00002 0.00002 -0.00001 0.00015 0.00003 -0.00005 -0.00014 0.00003 -0.00010 0.00005 -0.00002 -0.00002 0.00002 0.00009 0.00002 0.00002 -0.00006 -0.00002 0.00001 0.00003 0.00007 -0.00006 -0.00007 -0.00002 0.00005 0.00004 0.00010 -0.00002 -0.00003 0.00005 -0.00011 0.00001 -0.00006 -0.00002 -0.00003 0.00002 0.00004 0.00006 0.00000 -0.00006 0.00000 0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00000 -0.00098 -0.00098 -0.00076 -0.00009 -0.00016 -0.00015 -0.00011 -0.00018 -0.00017 -0.00014 -0.00021 -0.00021 0.00011 0.00008 -0.00005 0.00002 -0.00001 -0.00014 -0.00010 -0.00014 -0.00026 -0.00030 -0.00025 -0.00037 -0.00011 -0.00006 -0.00018 -0.00011 -0.00005 -0.00017 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00003 0.00018 0.00020 0.00023 0.00033 0.00035 0.00038 0.00025 0.00027 0.00030 0.00051 0.00048 0.00053 0.00049 0.00046 0.00050 0.00059 0.00056 0.00061 0.00019 0.00031 0.00029 0.00022 0.00034 0.00032 0.00025 0.00037 0.00035 -0.00025 -0.00032 -0.00030 -0.00029 -0.00037 -0.00034 -0.00023 -0.00031 -0.00028 0.00108 0.00110 0.00107 0.00113 0.00115 0.00112 0.00102 0.00104 0.00101 0.00074 0.00075 0.00077 0.00068 0.00069 0.00071 0.00075 0.00076 0.00078 2.82193 1.87482 2.92070 2.93674 2.93489 2.92282 2.08797 2.09613 2.91938 2.09689 2.09879 2.91802 2.10332 2.09701 2.92250 2.09113 2.09296 2.92224 2.09283 2.09300 2.09933 2.09227 2.92082 2.09386 2.09446 2.91769 2.09721 2.09724 2.09096 2.09068 2.08951 1.88288 1.82473 1.90909 1.90856 1.93416 1.96705 1.91759 1.96704 1.89909 1.88624 1.91623 1.91775 1.87498 1.96870 1.89268 1.90515 1.90705 1.92811 1.85857 2.01454 1.88402 1.89727 1.89981 1.91100 1.85008 1.94936 1.89504 1.91188 1.90530 1.92716 1.87323 1.93276 1.91674 1.90603 1.93054 1.90310 1.87352 1.92972 1.91133 1.92383 1.90773 1.92461 1.86545 1.96367 1.90370 1.91864 1.91587 1.89960 1.85948 1.97059 1.90607 1.90922 1.91017 1.91120 1.85288 1.93703 1.93606 1.94730 1.87716 1.88135 1.88215 -3.11335 -1.04125 1.05945 1.15500 -0.97471 -3.00555 -0.90001 -3.02972 1.22262 -3.05708 1.09640 -0.93444 -1.08343 3.08507 1.06693 0.91936 -1.19532 3.06973 3.10458 0.98990 -1.02824 1.04051 -1.08891 -3.08829 -0.98096 -3.11038 1.17342 3.13601 1.00659 -0.99280 0.94512 -1.15670 3.08587 3.06512 0.96330 -1.07731 -1.15955 3.02181 0.98120 -0.97164 -3.10885 1.12426 1.13485 -1.00236 -3.05244 -3.10919 1.03679 -1.01329 -2.98420 -0.85395 1.17891 -0.86326 1.26699 -2.98334 1.15186 -3.00107 -0.96822 -0.97847 1.12466 -3.11096 1.11734 -3.06272 -1.01515 -3.11047 -1.00734 1.04022 0.98747 -1.11781 3.11951 3.11661 1.01134 -1.03453 -1.11018 3.06773 1.02186 -3.11929 1.03458 -0.98639 1.04055 -1.08876 -3.10974 -0.98840 -3.11771 1.14450 1.04810 -1.03766 -3.13656 -3.10808 1.08934 -1.00955 -1.08368 3.11374 1.01484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.003918 0.000625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.063758e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 2 26 3 4 5 6 12 13 7 14 15 9 16 17 8 18 19 8 20 21 22 23 10 24 25 11 27 28 29 30 31 1.4934 0.9921 1.5456 1.554 1.553 1.5467 1.1049 1.1092 1.5448 1.1096 1.1106 1.5441 1.113 1.1097 1.5465 1.1066 1.1075 1.5464 1.1075 1.1076 1.1109 1.1072 1.5456 1.108 1.1084 1.544 1.1098 1.1098 1.1065 1.1063 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 9 9 16 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 5 5 5 10 10 24 9 9 9 11 11 27 10 10 10 29 29 30 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 27 28 27 28 28 29 30 31 30 31 31 107.8862 104.5561 109.3794 109.3474 110.8173 112.7134 109.8639 112.7036 108.8113 108.0756 109.7879 109.8803 107.4271 112.7987 108.434 109.1555 109.2686 110.4806 106.4868 115.4306 107.9438 108.7066 108.8521 109.4912 105.9965 111.689 108.5763 109.5463 109.1663 110.4179 107.3263 110.7346 109.8245 109.2119 110.6133 109.037 107.3423 110.5593 109.512 110.2294 109.302 110.2782 106.8817 112.5133 109.0748 109.9319 109.7704 108.837 106.5368 112.9063 109.2129 109.3904 109.4439 109.504 106.1589 110.9844 110.9304 111.5706 107.5525 107.7923 107.8397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 26 26 26 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 9 9 9 27 27 27 28 28 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 4 5 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 -178.3253 -59.603 60.7457 66.1816 -55.8376 -172.1968 -51.5607 -173.5799 70.0609 -175.1495 62.8313 -53.5279 -62.0827 176.7573 61.1335 52.6741 -68.4859 175.8903 177.8848 56.7248 -58.8991 59.6341 -62.3759 -176.9252 -56.1981 -178.2081 67.2425 179.6861 57.6761 -56.8733 54.1528 -66.2724 176.8098 175.6191 55.194 -61.7238 -66.4403 173.1346 56.2168 -55.6812 -178.1356 64.4018 65.0031 -57.4513 -174.9139 -178.1577 59.3879 -58.0747 -171.0115 -48.9551 67.5162 -49.4894 72.567 -170.9617 65.9625 -171.9811 -55.5098 -56.0735 64.4204 -178.2618 64.0058 -175.5003 -58.1825 -178.2313 -57.7374 59.5804 56.5921 -64.0271 178.7518 178.5856 57.9664 -59.2547 -63.5954 175.7854 58.5643 -178.7835 59.2144 -56.577 59.5547 -62.4474 -178.2387 -56.6895 -178.6916 65.517 60.0093 -59.4969 -179.7555 -178.1186 62.3752 -57.8834 -62.1335 178.3603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/E:(5,6)(8,9)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s5;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430696 0.000000 2.400623 1.536497 0.000000 2.417343 1.537298 2.531140 0.000000 2.392001 1.529723 2.518226 2.523346 0.000000 2.974167 2.546648 1.529862 2.954213 3.890407 0.000000 2.985684 2.546169 2.954087 1.529407 3.892975 2.523456 0.000000 3.556558 2.971553 2.527380 2.526460 4.365812 1.525305 1.525146 0.000000 2.869098 2.520120 2.966394 3.881414 1.525049 4.407296 5.065707 5.291393 0.000000 4.281201 3.877359 4.364607 5.039899 2.516597 5.859416 6.376037 6.669033 1.528531 0.000000 5.224444 5.039733 5.272780 6.359176 3.870816 6.703625 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0.26441 0.49966 0.17711 0.52017 0.28298 0.52015 0.28379 0.51565 0.27390 0.51560 0.27148 0.51646 0.26684 0.1092 -1.2011 0.9469 1.5334 -72.2865 -67.6413 -71.3459 -0.2747 -0.7861 3.0729 -1.8619 2.7833 -0.9214 -0.2747 -0.7861 3.0729 -20.9072 -4.9749 -1.5923 -5.3789 -2.6751 -1.6855 -3.2252 -5.7971 -7.2919 1.4150 -2826.9338 -464.1675 -251.9963 -26.3376 15.9132 -7.5962 14.2318 -2.1217 12.2484 -547.6676 -503.7488 -114.7875 0.5874 1.1845 -2.1245 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:11,10,9,8,6,7,5,3,4,2,1/E:(5,6)(8,9)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s5;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493364 0.000000 2.404037 1.545647 0.000000 2.487038 1.554047 2.551741 0.000000 2.485709 1.553032 2.579661 2.543052 0.000000 2.966359 2.574206 1.546658 2.971749 3.959993 0.000000 3.024415 2.581121 2.986803 1.544847 3.937448 2.542214 0.000000 3.592997 3.011351 2.559660 2.543528 4.427992 1.546523 1.546415 0.000000 3.048291 2.618342 3.110900 3.960741 1.544111 4.585452 5.195282 5.448616 0.000000 4.395973 3.977132 4.593970 5.104046 2.569203 6.097634 6.486758 6.863028 1.545604 0.000000 5.403355 5.189204 5.545694 6.475524 3.950857 7.013543 7.762999 7.989780 2.574941 1.543951 0.000000 2.582860 2.170524 1.104897 3.499499 2.834747 2.184034 3.970978 3.512349 2.775715 4.279675 4.962186 0.000000 3.369291 2.164091 1.109220 2.853261 2.750588 2.188450 3.429813 2.860399 3.330963 4.639335 5.622256 1.784731 0.000000 3.437458 2.176439 2.846610 1.109623 2.733500 3.391886 2.179260 2.820074 4.196577 5.195710 6.612641 3.855647 2.700782 0.000000 2.736001 2.186614 3.507373 1.110637 2.763120 3.978867 2.195614 3.512424 4.218916 5.148566 6.585273 4.329376 3.855559 1.778839 0.000000 2.727339 2.171598 3.519361 2.734612 1.113032 4.741507 4.192383 5.011799 2.175729 2.724354 4.192206 3.818852 3.772538 3.028422 2.485331 0.000000 3.438832 2.179178 2.873492 2.738759 1.109702 4.259831 4.177433 4.546946 2.181555 2.863063 4.275731 3.287704 2.598523 2.459666 3.061056 1.775114 0.000000 2.651727 2.856302 2.169594 3.374455 4.305326 1.106584 2.806969 2.177149 4.798538 6.337102 7.168083 2.470580 3.089153 4.063960 4.201258 4.960748 4.842161 0.000000 3.954634 3.523252 2.182890 3.976782 4.754614 1.107537 3.508356 2.193961 5.190352 6.685097 7.460212 2.528239 2.496186 4.218535 5.027367 5.645443 4.937676 1.783580 0.000000 4.028064 3.533401 3.997576 2.184819 4.724632 3.509936 1.107453 2.196295 6.098386 7.288205 8.641595 5.027022 4.269250 2.497373 2.528946 4.844754 4.819201 3.819341 4.361386 0.000000 2.710844 2.856426 3.374509 2.177007 4.278269 2.801946 1.107577 2.176112 5.393889 6.716840 7.916731 4.167665 4.084482 3.090524 2.511155 4.417460 4.763019 2.611650 3.815623 1.784495 0.000000 4.326926 3.400815 2.838728 2.813233 4.582110 2.184852 2.182038 1.110927 5.655157 6.974808 8.137519 3.852618 2.691077 2.634512 3.829436 5.232122 4.428052 3.094140 2.514300 2.515358 3.091968 0.000000 4.364122 4.024237 3.519107 3.507435 5.492654 2.191271 2.191800 1.107163 6.468112 7.914035 8.999045 4.351254 3.864246 3.827100 4.360079 6.035093 5.651851 2.506613 2.535211 2.536700 2.508207 1.781665 0.000000 2.631478 2.784919 3.302473 4.231113 2.174913 4.588166 5.286946 5.579249 1.108021 2.185213 2.822089 2.784507 3.835053 4.718834 4.427129 2.584437 3.089143 4.541173 5.231809 6.261992 5.258303 5.986296 6.506046 0.000000 3.533993 2.938918 2.851188 4.332822 2.186226 4.340313 5.426670 5.364802 1.108353 2.173376 2.785050 2.316682 2.884858 4.440700 4.827813 3.093327 2.489945 4.674772 4.725470 6.368459 5.718346 5.471155 6.364198 1.776304 0.000000 0.992110 2.030883 3.276319 2.644474 2.652253 3.846766 3.315327 4.221591 3.326516 4.433025 5.519982 3.508767 4.137268 3.635813 2.467910 2.467122 3.643449 3.521501 4.882100 4.158226 2.906019 4.938890 4.968272 2.891239 4.053207 0.000000 4.444658 4.208876 5.131529 5.168491 2.804107 6.563192 6.587383 7.196069 2.179334 1.109801 2.180876 4.927625 5.292244 5.354573 4.974311 2.498749 3.233218 6.708331 7.280717 7.319459 6.726780 7.382978 8.231560 2.529544 3.089280 4.232572 0.000000 5.016358 4.288862 4.839386 5.217358 2.786061 6.377000 6.668459 7.005659 2.181646 1.109818 2.181665 4.676864 4.633424 5.072235 5.295679 2.988855 2.630721 6.787269 6.914991 7.374414 7.064113 6.943910 8.095363 3.099058 2.539246 5.078018 1.774516 0.000000 5.730208 5.391303 5.440727 6.736204 4.271245 6.892727 7.949450 7.964600 2.843331 2.198107 1.106488 4.763219 5.400525 6.791665 7.015029 4.756961 4.460756 7.126264 7.181499 8.860668 8.174193 8.038307 8.957473 3.191870 2.599943 6.021248 3.107735 2.547720 0.000000 5.230016 5.323913 5.699720 6.694942 4.280285 7.062168 7.877487 8.129641 2.838437 2.197308 1.106336 5.006923 5.975087 7.003364 6.771360 4.461280 4.840475 7.046287 7.532141 8.811243 7.878911 8.419041 9.077394 2.634887 3.139036 5.319743 2.547504 3.107742 1.785120 0.000000 6.363665 6.119134 6.564020 7.305811 4.768437 8.055565 8.664570 8.964554 3.539093 2.204911 1.105706 6.035315 6.574277 7.379366 7.320391 4.855094 4.983699 8.233823 8.516783 9.488644 8.840981 9.066442 9.996071 3.834968 3.805247 6.379829 2.527891 2.530204 1.787343 1.787760 0.000000 2.5304031 0.4750501 0.4501568 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5368 LenP2D= 18331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.284345011417 -467.379853139507 -0.095508128090 -467.633966298125 -0.254113158618 -467.637658667613 -0.003692369487 -467.641093120741 -0.003434453129 -467.641155551251 -0.000062430510 -467.641163688314 -0.000008137062 -467.641199436528 -0.000035748214 -467.641199504179 -0.000000067651 -467.641199545588 -0.000000041410 -467.641199556195 -0.000000010607 -467.641199556427 -0.000000000232 -467.641199556451 -0.000000000024 -467.641199556456 -0.000000000004 -467.641199556 14 4.658301410051e+02 -2.440837520060e+03 8.308598092559e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943087. IVT= 88212 IEndB= 88212 NGot= 2818572288 MDV= 2754350602 LenX= 2754350602 LenY= 2754327661 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29761282e-02 -4.72564918e-01 3.72545793e-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 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 -0.006838238 0.018435574 -0.029198725 0.002098926 -0.002998218 0.026633138 -0.008362186 0.006653795 -0.009346323 -0.005604418 0.002006352 0.001730105 0.000998583 0.006834703 -0.000656395 -0.004060838 0.000724639 0.000824092 -0.002890446 -0.002660521 -0.000230461 -0.004979978 0.001894839 -0.000935921 0.011187809 -0.005877457 0.007831395 0.000265902 0.001546988 -0.003574027 0.006718469 -0.000697704 0.001096039 0.008854665 -0.000592893 -0.001287559 0.002505774 -0.002355775 0.006459698 0.001688162 -0.000352421 0.007149305 0.005190395 -0.008053920 -0.001441603 0.000228084 -0.009139353 -0.001362102 0.000088278 -0.000122932 0.006951939 0.001053625 -0.000985676 -0.006441670 -0.000586720 0.007593057 0.002051738 -0.005267083 -0.005463245 0.002452002 0.000243550 0.000090175 -0.007054837 -0.000383903 0.000455501 0.008760414 -0.007553110 0.002155911 -0.001182709 -0.002209574 0.000655412 -0.006128177 -0.003190238 0.006986421 0.001014621 0.002615273 -0.014984951 -0.006769982 0.001062139 -0.008546753 -0.000720915 -0.001211950 -0.001452446 0.008107954 -0.000694258 0.007305558 0.001216409 0.000826043 0.000873919 -0.007277576 0.008207263 0.000071421 0.001330133 0.029198725 0.006618428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.651736346855 -467.651746825143 -0.000010478288 -467.651746658111 0.000000167032 -467.651746893145 -0.000000235034 -467.651746894590 -0.000000001446 -467.651746895001 -0.000000000411 -467.651746895007 -0.000000000005 -467.651746895 7 4.650729808878e+02 -2.416542598389e+03 8.191911007006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943087. IVT= 88212 IEndB= 88212 NGot= 2818572288 MDV= 2754350602 LenX= 2754350602 LenY= 2754327661 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= 11325 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 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 -18.746412 -9.946316 -9.887691 -9.887469 -9.885863 -9.881875 -9.880842 -9.880830 -9.880235 -9.877103 -9.876536 -0.913335 -0.740753 -0.712384 -0.673511 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1.125401 1.139095 1.150490 1.163604 1.186394 1.191417 1.202625 1.210421 1.221646 1.278097 1.295899 1.355952 1.409769 1.450242 1.514454 1.767168 22.462239 22.553565 22.594444 22.618390 22.632594 22.672739 22.678088 22.683020 22.701315 22.704836 41.568365 29.117963 15.961189 15.956697 15.956668 15.958841 15.958149 15.958078 15.957056 15.957808 15.958017 15.957689 2.480318 1.432518 1.330011 1.434509 1.392473 1.437422 1.411080 1.350492 1.444054 1.307996 1.320796 1.042977 1.253184 0.914932 1.082224 1.055285 1.034198 1.045176 1.100560 1.269618 1.270729 1.160603 1.257915 1.192568 1.198614 1.299076 1.285523 1.302388 1.138729 1.369544 1.475294 1.547216 2.200313 1.353799 1.041419 1.333099 1.306835 1.143592 1.060847 1.085793 1.273079 1.125602 0.968362 1.052581 0.985506 1.244971 1.145593 1.228200 1.279955 0.926120 1.162768 1.376006 1.159853 1.453779 1.271197 1.410375 1.148448 1.227533 1.250065 1.383609 1.363919 1.309139 1.426916 1.541635 1.336188 1.469132 1.313951 1.461764 1.349055 1.703246 1.604413 1.445500 1.491708 1.468255 1.706178 1.767268 1.946069 1.832773 1.798454 2.147448 2.527937 2.228758 2.299141 2.379806 2.559360 2.188936 2.210778 2.011284 2.210658 1.873472 2.023570 2.167310 2.170264 1.539680 2.497266 2.392435 2.594777 3.028143 3.076056 2.826645 3.104217 3.100314 3.073525 3.023231 2.913977 3.031647 2.882739 2.846231 2.699970 2.588973 2.576393 2.651259 2.631365 2.864847 2.623080 2.628003 2.736955 2.725656 2.665520 2.589580 2.728582 2.725670 2.696786 2.756662 2.897044 2.858857 2.956130 5.115821 57.420432 57.417231 57.415051 57.412798 57.402266 57.390561 57.381489 57.370406 57.374843 57.388743 105.845877 4.650729808878D+02 PT776.700S 2017-07-12T14:19:04.000+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 30 31 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 -0.456654 0.459931 -0.528678 -0.551062 -0.558408 -0.427282 -0.393259 -0.398408 -0.356087 -0.368754 -0.704958 0.228646 0.208590 0.209175 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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 -18.74641 -9.94632 -9.88769 -9.88747 -9.88586 -9.88187 -9.88084 -9.88083 -9.88024 -9.87710 -9.87654 -0.91334 -0.74075 -0.71238 -0.67351 -0.66174 -0.62778 -0.56687 -0.54426 -0.51894 -0.50411 -0.48643 -0.42324 -0.41181 -0.41062 -0.38929 -0.38245 -0.37126 -0.36374 -0.34194 -0.33966 -0.32942 -0.32343 -0.31724 -0.29969 -0.29182 -0.28598 -0.28080 -0.27685 -0.26980 -0.26312 -0.25367 -0.24478 -0.20711 0.04614 0.08912 0.09476 0.10395 0.10669 0.11469 0.11989 0.12299 0.12499 0.14516 0.14723 0.15225 0.16085 0.16572 0.17461 0.17841 0.18307 0.18923 0.19106 0.19692 0.19930 0.21115 0.21175 0.21390 0.22068 0.22385 0.22856 0.24593 0.25099 0.25716 0.26374 0.27611 0.28691 0.30155 0.30801 0.31742 0.32395 0.33114 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-0.76461 0.01172 0.26161 -0.36319 0.21143 0.55272 -0.91098 0.06846 -0.83311 -0.00855 0.19772 0.04796 -0.27885 -0.13266 0.22044 -0.20160 0.28602 1.91274 -0.27680 0.13922 -0.33311 0.06695 -1.11619 -1.04601 0.47469 0.36698 0.11851 0.84192 -0.13773 0.15515 0.20619 0.13265 0.13731 0.10324 0.05801 0.08323 -0.06076 -0.04904 -0.03682 -0.00570 -0.08016 0.05281 0.06030 0.01325 -0.02067 0.01108 0.00944 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 30 H 1S 2S 31 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 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|30 H 1S|2S|31 H 1S|2S 1.13237 0.85940 0.94326 0.94147 1.33742 1.08026 1.01116 0.53915 0.31199 0.31836 1.17453 0.81390 0.73971 0.51545 0.89600 0.90282 0.68332 -0.04781 0.02043 -0.09399 1.17427 0.81417 0.72280 0.65073 0.88995 0.86832 0.91038 0.12302 0.11701 0.22914 1.17431 0.81414 0.72193 0.64181 0.86818 0.88662 0.90301 0.06188 0.18814 0.24571 1.17431 0.81411 0.72199 0.65407 0.86576 0.88750 0.90282 0.05001 0.17889 0.24334 1.17429 0.81424 0.72140 0.63694 0.84756 0.89359 0.91658 0.05805 0.15111 0.19261 1.17429 0.81423 0.72199 0.62907 0.86532 0.87393 0.91666 0.10197 0.09833 0.18527 1.17431 0.81428 0.72384 0.62012 0.89534 0.85637 0.89866 0.15979 0.06593 0.18094 1.17428 0.81422 0.72248 0.61713 0.85295 0.88760 0.91879 0.03410 0.14608 0.18981 1.17431 0.81427 0.72343 0.61389 0.85530 0.88656 0.90654 0.05207 0.15148 0.17824 1.17426 0.81436 0.72485 0.68487 0.88892 0.89779 0.91224 0.17876 0.19674 0.22566 0.51477 0.25461 0.51334 0.29390 0.51257 0.28793 0.51450 0.28720 0.51275 0.29776 0.51289 0.28351 0.51139 0.26558 0.51519 0.29566 0.51498 0.29625 0.51191 0.28031 0.51364 0.30318 0.51550 0.28174 0.51101 0.27401 0.51545 0.28159 0.49145 0.18884 0.51431 0.29364 0.51437 0.29396 0.51087 0.27926 0.51087 0.27702 0.51150 0.27424 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 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 -0.474857 0.395629 -0.499780 -0.505727 -0.492813 -0.406375 -0.381061 -0.389572 -0.357462 -0.356085 -0.698457 0.230614 0.192769 0.199502 0.198298 0.189496 0.203609 0.223033 0.189144 0.188764 0.207776 0.183181 0.202758 0.214975 0.202959 0.319711 0.192048 0.191672 0.209879 0.212110 0.214263 0.00000 9.66267501e-02 -4.81086627e-01 4.13088029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2456 -1.2228 1.0500 1.6303 -71.6879 -68.1524 -71.6735 -0.1825 -0.9055 2.9600 -1.1833 2.3522 -1.1689 -0.1825 -0.9055 2.9600 -16.8227 -6.7311 -1.3627 -4.5170 -2.3573 -1.5485 -2.3922 -6.5461 -6.7260 1.0506 -2974.0822 -461.3207 -259.6559 -12.3774 11.0425 3.4369 19.4218 -5.4096 18.9035 -573.9209 -535.6006 -115.8284 1.8918 0.0834 2.5271 0 -467.6517469 7.698E-9 1.462E-5 -0.8797681,1.7488051,-0.869037,-0.1356732,-0.67319,2.2007187 C01 [X(C10H20O1)] 0.0966268 -0.4810866 0.413088 @ -0.000027912 0.000051769 0.000040051 -0.000009435 -0.000003136 -0.000064780 0.000026378 -0.000015306 -0.000017642 0.000005852 -0.000013691 0.000009941 0.000023490 -0.000009934 0.000026464 -0.000027540 -0.000003219 0.000001021 -0.000019106 0.000017001 -0.000012616 0.000025459 -0.000021515 0.000014083 0.000002005 0.000019448 -0.000011046 0.000008570 -0.000013818 0.000005491 0.000008934 0.000017496 0.000006184 0.000015761 -0.000001749 0.000005454 0.000000760 -0.000011856 0.000013045 -0.000007333 -0.000010808 0.000001531 -0.000004117 -0.000000710 -0.000010900 0.000000833 -0.000000447 -0.000009656 -0.000004756 0.000004133 -0.000002886 -0.000003689 -0.000005103 0.000009781 0.000002780 0.000001254 0.000017154 -0.000002881 -0.000015706 0.000009002 0.000009707 -0.000000989 0.000003467 -0.000000778 -0.000006502 -0.000003653 -0.000012479 -0.000008921 -0.000006273 -0.000005980 0.000008462 -0.000004957 -0.000010732 0.000000472 -0.000002382 0.000018574 -0.000005557 0.000001410 -0.000002718 0.000007099 -0.000009889 -0.000005184 0.000003310 -0.000004540 -0.000003072 0.000004336 0.000006955 -0.000008352 0.000011848 -0.000003334 0.000006962 0.000002337 -0.000006481 136.1064 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/E:(5,6)(8,9)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s5;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000138505 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/E:(5,6)(8,9)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s5;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16529.inp" -scrdir="/scratch/" chk=000138505-Freq.chk nprocshared=8 mem=21GB #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 000138505 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 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000167 0.000038 0.014801 0.005394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.128670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.6267366815 150 344 150 44 44 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 31 31 31 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/E:(5,6)(8,9)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s5;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493364 0.000000 2.404037 1.545648 0.000000 2.487038 1.554047 2.551741 0.000000 2.485708 1.553031 2.579661 2.543052 0.000000 2.966359 2.574207 1.546658 2.971749 3.959993 0.000000 3.024415 2.581121 2.986803 1.544847 3.937448 2.542215 0.000000 3.592997 3.011352 2.559660 2.543529 4.427992 1.546523 1.546415 0.000000 3.048290 2.618342 3.110900 3.960741 1.544111 4.585452 5.195282 5.448617 0.000000 4.395973 3.977132 4.593971 5.104046 2.569203 6.097635 6.486759 6.863029 1.545605 0.000000 5.403355 5.189203 5.545694 6.475523 3.950857 7.013543 7.762999 7.989780 2.574941 1.543951 0.000000 2.582860 2.170524 1.104896 3.499499 2.834747 2.184034 3.970978 3.512349 2.775715 4.279675 4.962186 0.000000 3.369291 2.164092 1.109220 2.853261 2.750588 2.188450 3.429814 2.860400 3.330963 4.639335 5.622255 1.784731 0.000000 3.437458 2.176438 2.846609 1.109623 2.733499 3.391886 2.179260 2.820074 4.196577 5.195709 6.612640 3.855646 2.700782 0.000000 2.736001 2.186614 3.507373 1.110637 2.763120 3.978868 2.195614 3.512425 4.218916 5.148566 6.585273 4.329375 3.855559 1.778838 0.000000 2.727339 2.171598 3.519361 2.734612 1.113033 4.741508 4.192383 5.011800 2.175729 2.724354 4.192206 3.818852 3.772539 3.028422 2.485331 0.000000 3.438832 2.179177 2.873492 2.738758 1.109702 4.259832 4.177433 4.546946 2.181555 2.863064 4.275731 3.287704 2.598522 2.459666 3.061055 1.775115 0.000000 2.651727 2.856302 2.169594 3.374455 4.305325 1.106584 2.806970 2.177149 4.798538 6.337103 7.168082 2.470580 3.089153 4.063960 4.201258 4.960748 4.842160 0.000000 3.954634 3.523252 2.182889 3.976782 4.754613 1.107536 3.508356 2.193961 5.190352 6.685097 7.460212 2.528239 2.496186 4.218535 5.027367 5.645443 4.937676 1.783579 0.000000 4.028065 3.533401 3.997576 2.184820 4.724632 3.509936 1.107453 2.196295 6.098387 7.288205 8.641595 5.027022 4.269250 2.497373 2.528946 4.844755 4.819201 3.819341 4.361386 0.000000 2.710845 2.856426 3.374509 2.177007 4.278269 2.801946 1.107577 2.176113 5.393889 6.716840 7.916731 4.167665 4.084482 3.090524 2.511155 4.417460 4.763019 2.611650 3.815622 1.784495 0.000000 4.326926 3.400815 2.838727 2.813233 4.582109 2.184852 2.182038 1.110927 5.655157 6.974808 8.137519 3.852617 2.691077 2.634512 3.829436 5.232123 4.428052 3.094140 2.514300 2.515358 3.091968 0.000000 4.364122 4.024237 3.519107 3.507434 5.492653 2.191270 2.191800 1.107162 6.468112 7.914035 8.999044 4.351253 3.864247 3.827099 4.360079 6.035093 5.651850 2.506612 2.535211 2.536700 2.508206 1.781665 0.000000 2.631479 2.784920 3.302474 4.231114 2.174914 4.588167 5.286947 5.579250 1.108021 2.185214 2.822089 2.784507 3.835054 4.718834 4.427129 2.584437 3.089144 4.541173 5.231809 6.261993 5.258304 5.986296 6.506046 0.000000 3.533993 2.938917 2.851188 4.332822 2.186225 4.340313 5.426670 5.364802 1.108353 2.173377 2.785050 2.316682 2.884857 4.440699 4.827812 3.093327 2.489945 4.674771 4.725469 6.368459 5.718345 5.471155 6.364197 1.776304 0.000000 0.992110 2.030883 3.276319 2.644474 2.652253 3.846767 3.315327 4.221592 3.326516 4.433025 5.519982 3.508767 4.137268 3.635812 2.467910 2.467122 3.643449 3.521500 4.882100 4.158226 2.906019 4.938889 4.968271 2.891239 4.053207 0.000000 4.444657 4.208875 5.131529 5.168490 2.804107 6.563192 6.587382 7.196069 2.179334 1.109800 2.180876 4.927625 5.292244 5.354572 4.974310 2.498749 3.233218 6.708330 7.280717 7.319459 6.726780 7.382978 8.231559 2.529544 3.089280 4.232571 0.000000 5.016358 4.288862 4.839387 5.217358 2.786062 6.377001 6.668459 7.005660 2.181647 1.109817 2.181665 4.676864 4.633423 5.072235 5.295679 2.988856 2.630721 6.787269 6.914991 7.374414 7.064114 6.943910 8.095362 3.099059 2.539247 5.078018 1.774517 0.000000 5.730208 5.391303 5.440726 6.736204 4.271245 6.892727 7.949449 7.964600 2.843330 2.198107 1.106487 4.763219 5.400524 6.791664 7.015028 4.756961 4.460756 7.126263 7.181498 8.860667 8.174192 8.038307 8.957472 3.191869 2.599943 6.021248 3.107735 2.547719 0.000000 5.230015 5.323913 5.699720 6.694942 4.280285 7.062168 7.877487 8.129642 2.838436 2.197308 1.106337 5.006923 5.975086 7.003363 6.771360 4.461279 4.840475 7.046287 7.532141 8.811243 7.878911 8.419040 9.077393 2.634886 3.139036 5.319743 2.547504 3.107742 1.785120 0.000000 6.363664 6.119134 6.564020 7.305811 4.768437 8.055565 8.664570 8.964555 3.539093 2.204910 1.105706 6.035315 6.574277 7.379366 7.320391 4.855093 4.983699 8.233822 8.516783 9.488644 8.840980 9.066442 9.996070 3.834967 3.805248 6.379828 2.527891 2.530204 1.787344 1.787760 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/E:(5,6)(8,9)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s5;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5304025 0.4750500 0.4501568 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= 5671 NPrTT= 27786 LenC2= 5368 LenP2D= 18331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.319549268209 -467.402169176769 -0.082619908560 -467.641433745325 -0.239264568557 -467.647195277682 -0.005761532357 -467.651702436185 -0.004507158503 -467.651776923095 -0.000074486910 -467.651785951911 -0.000009028817 -467.651755329362 0.000030622549 -467.651755479623 -0.000000150261 -467.651755522382 -0.000000042759 -467.651755547936 -0.000000025554 -467.651755548457 -0.000000000521 -467.651755548513 -0.000000000057 -467.651755548528 -0.000000000015 -467.651755549 14 4.650729105637e+02 -2.416542451040e+03 8.191910482464e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943343. IVT= 88468 IEndB= 88468 NGot= 2818572288 MDV= 2754350346 LenX= 2754350346 LenY= 2754327405 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863855. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 8.91D+01 1.70D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 5.11D+00 2.88D-01. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 8.21D-03 8.97D-03. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 1.27D-06 1.01D-04. 36 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 5.30D-11 1.04D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 2.26D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 411 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.003 0.231 102.511 -0.783 -0.335 94.376 164.209 1.741 165.332 -0.142 -1.473 170.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT867.800S 2017-07-12T14:21:20.000+02:00 -18.74642 -9.94632 -9.88769 -9.88747 -9.88586 -9.88187 -9.88084 -9.88084 -9.88023 -9.87710 -9.87654 -0.91334 -0.74075 -0.71238 -0.67351 -0.66174 -0.62778 -0.56686 -0.54426 -0.51894 -0.50411 -0.48643 -0.42324 -0.41181 -0.41062 -0.38929 -0.38245 -0.37126 -0.36374 -0.34194 -0.33966 -0.32942 -0.32343 -0.31724 -0.29969 -0.29182 -0.28598 -0.28080 -0.27685 -0.26980 -0.26312 -0.25367 -0.24478 -0.20711 0.04614 0.08912 0.09476 0.10394 0.10669 0.11469 0.11989 0.12299 0.12499 0.14516 0.14723 0.15225 0.16085 0.16573 0.17461 0.17841 0.18307 0.18923 0.19106 0.19692 0.19930 0.21116 0.21174 0.21390 0.22068 0.22385 0.22856 0.24593 0.25099 0.25716 0.26374 0.27611 0.28691 0.30155 0.30801 0.31742 0.32395 0.33114 0.34390 0.36130 0.36468 0.37283 0.38615 0.39179 0.41064 0.41573 0.43013 0.44306 0.46896 0.47725 0.48997 0.49199 0.50710 0.52608 0.54670 0.55368 0.57671 0.60380 0.70384 0.72188 0.73498 0.78294 0.79600 0.83428 0.85427 0.88634 0.92097 0.94487 0.95756 0.96321 1.00149 1.01518 1.02457 1.03456 1.04727 1.07122 1.08675 1.10068 1.11781 1.12540 1.13909 1.15049 1.16360 1.18640 1.19141 1.20263 1.21042 1.22165 1.27810 1.29591 1.35595 1.40977 1.45024 1.51446 1.76716 22.46224 22.55357 22.59444 22.61839 22.63259 22.67274 22.67809 22.68302 22.70132 22.70483 41.56836 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 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 -0.474822 0.395365 -0.499780 -0.505551 -0.492701 -0.406261 -0.381015 -0.389728 -0.357463 -0.356100 -0.698452 0.230629 0.192791 0.199470 0.198270 0.189478 0.203585 0.223020 0.189122 0.188760 0.207771 0.183216 0.202785 0.214969 0.202955 0.319714 0.192052 0.191673 0.209877 0.212107 0.214263 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 -0.155108 0.395365 -0.076360 -0.107811 -0.099638 0.005882 0.015516 -0.003727 0.060461 0.027625 -0.062205 0.00000 -9.87717653e-02 -5.00121924e-01 -3.89190934e-01 1.29002993e+02 2.31433906e-01 1.02510999e+02 -7.82840449e-01 -3.34778926e-01 9.43755511e+01 -0.0004 0.0005 0.0007 6.2505 16.3877 24.3048 59.7409 67.4896 99.3467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.6417 67.4203 98.8085 129.3334 154.0305 196.6533 233.6790 243.6129 264.2133 290.8685 303.9502 332.5807 376.8892 408.8942 450.9856 466.6482 491.9012 610.3595 711.4686 733.7543 774.2123 779.9232 825.6533 851.0734 885.8465 888.1040 917.6895 924.0608 944.4780 956.9748 1024.4145 1051.7627 1058.5720 1067.5250 1080.1869 1090.6816 1109.0449 1113.0142 1130.0765 1164.1456 1169.5562 1210.5627 1243.6950 1257.0577 1262.2413 1271.0524 1282.4358 1289.6970 1318.6816 1333.1286 1337.9546 1342.1349 1347.3240 1347.8713 1360.3913 1380.2499 1389.2368 1446.1678 1452.2326 1456.0362 1460.3880 1466.8339 1467.6037 1473.7335 1476.6166 1478.1103 1488.4864 2935.7918 2952.8841 2958.1449 2958.5880 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