Gaussian 09 GINC-KIMIK2021 CBGUSER 000092574 EM64L-G09RevD.01 19-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:10,11,4,6,2,7,3,8,5,9,1/E:(1,2)/CRV:6.3,9.3,10.3,11.1/rA:27O1CCCC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s5s8;s8;s8;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32159.inp" -scrdir="/scratch/" chk=000092574.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 000092574 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 9 3 4 12 13 5 14 15 6 16 17 7 9 7 18 19 20 9 10 11 21 22 23 24 25 26 27 1.2348 1.5317 1.5265 1.0959 1.0976 1.499 1.097 1.0964 1.5311 1.0958 1.0976 1.3411 1.4648 1.5016 1.0967 1.096 1.0867 1.5289 1.527 1.5251 1.0929 1.0954 1.0951 1.0957 1.0949 1.0957 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 7 4 4 4 7 7 18 5 5 6 9 9 9 10 10 11 1 1 5 8 8 8 22 22 23 8 8 8 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 9 9 7 18 19 18 19 19 6 20 20 10 11 21 11 21 21 5 8 8 22 23 24 23 24 24 25 26 27 26 27 27 111.1907 109.6804 109.5897 110.1009 109.3013 106.8782 112.5909 108.4329 107.9224 109.1238 110.7183 107.9193 111.403 110.1329 109.2388 109.6569 109.4735 106.8235 123.8165 118.439 117.7365 113.3665 109.6354 108.9621 108.2645 109.406 107.0114 122.5225 121.4263 116.0502 111.1916 109.7147 110.6607 110.8182 105.8832 108.4843 120.1079 122.3988 117.4878 110.6868 110.8935 111.479 108.0796 107.5687 107.9891 110.9818 111.2344 110.9118 108.1758 107.9515 107.4367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 14 14 15 15 2 2 2 16 16 16 17 17 17 3 3 9 9 3 3 7 7 4 4 18 18 19 19 10 10 11 11 21 21 9 9 9 11 11 11 21 21 21 9 9 9 10 10 10 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 9 7 9 7 9 7 18 19 7 18 19 7 18 19 6 20 6 20 1 8 1 8 5 20 5 20 5 20 1 5 1 5 1 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 43.6426 -77.2013 166.1415 165.6567 44.8128 -71.8443 -77.3053 161.8508 45.1937 -58.3247 179.7706 62.742 179.9058 58.0011 -59.0276 62.7925 -59.1122 -176.1409 -14.3955 164.555 106.0519 -74.9976 -135.3074 43.6431 42.1738 -78.9325 164.2575 164.3537 43.2474 -73.5625 -78.7556 160.1381 43.3281 -1.484 178.8858 179.5587 -0.0715 -149.8472 30.9844 29.1676 -150.0008 -12.7335 166.9152 109.1412 -71.2101 -134.5697 45.079 32.9308 -147.9212 -90.015 89.133 150.3114 -30.5406 56.6981 176.6463 -62.9924 179.0074 -61.0444 59.3169 -63.5511 56.3971 176.7584 -179.5367 59.9703 -59.5426 57.2972 -63.1958 177.2913 -58.5406 -179.0337 61.4535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4646 LenP2D= 16182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.30D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00326 0.00434 0.00517 0.00646 0.00740 0.01259 0.01313 0.01718 0.02987 0.03102 0.03399 0.04140 0.04165 0.04278 0.04776 0.04948 0.05270 0.05499 0.05523 0.05622 0.05699 0.05749 0.05784 0.05993 0.07413 0.07953 0.08150 0.09328 0.09429 0.09540 0.11806 0.12210 0.14877 0.15649 0.16000 0.16015 0.16021 0.16063 0.16150 0.16480 0.17196 0.18649 0.19232 0.22554 0.24519 0.25845 0.28321 0.28333 0.28655 0.29133 0.29672 0.30121 0.30725 0.31596 0.32713 0.33947 0.33979 0.34015 0.34037 0.34101 0.34127 0.34148 0.34162 0.34169 0.34172 0.34213 0.34238 0.34246 0.34651 0.35163 0.38066 0.39721 0.55918 0.84002 RFO step: Lambda=-1.68008734D-08. 1 2 0.00064635 0.00000023 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.39886 2.92586 2.91878 2.09077 2.09479 2.88549 2.09844 2.09331 2.92232 2.09024 2.09429 2.58751 2.85226 2.85468 2.10174 2.09518 2.07749 2.91278 2.91467 2.94724 2.09122 2.08806 2.08911 2.08496 2.08836 2.08822 2.08904 1.94168 1.91423 1.90640 1.93112 1.90137 1.86735 1.95953 1.91365 1.90226 1.91952 1.91824 1.84720 1.92405 1.93135 1.90691 1.92269 1.91041 1.86746 2.12004 2.10984 2.05329 1.96391 1.92142 1.93240 1.89614 1.90895 1.83637 2.17421 2.04609 2.06285 1.94842 1.87874 1.90851 1.93868 1.90974 1.87811 2.11613 2.09211 2.07329 1.94282 1.92798 1.92409 1.89156 1.87477 1.90122 1.91980 1.92036 1.95754 1.89005 1.88715 1.88727 0.80259 -1.33659 2.93209 2.94481 0.80563 -1.20887 -1.29698 2.84702 0.83252 -1.06951 3.08236 1.03057 3.08120 0.94989 -1.10190 1.03303 -1.09828 3.13311 -0.25376 2.89249 1.88209 -1.25484 -2.37415 0.77210 0.75635 -1.36143 2.89857 2.89277 0.77498 -1.24820 -1.34162 2.82378 0.80059 -0.04306 3.10830 3.09402 -0.03781 -2.92846 0.27493 0.21762 -2.86217 -0.21793 2.91381 1.91421 -1.23724 -2.37327 0.75847 0.49651 -2.70601 -1.63544 1.44523 2.61229 -0.59023 1.11163 -3.06922 -0.96705 -3.07446 -0.97213 1.13005 -1.00343 1.09890 -3.08211 -3.09877 1.10365 -0.99783 1.04644 -1.03432 -3.13580 -1.04354 -3.12430 1.05740 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00008 0.00006 -0.00003 -0.00007 -0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00003 0.00006 0.00006 -0.00004 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00007 0.00003 0.00013 -0.00015 0.00002 -0.00009 0.00000 0.00004 -0.00004 0.00007 0.00003 -0.00007 -0.00001 0.00008 -0.00001 -0.00023 0.00010 0.00004 0.00008 0.00002 -0.00003 -0.00004 0.00006 -0.00008 -0.00006 -0.00010 0.00005 0.00013 0.00007 0.00010 -0.00007 -0.00006 0.00003 -0.00004 0.00004 -0.00021 -0.00018 -0.00021 -0.00019 -0.00015 -0.00019 -0.00018 -0.00014 -0.00017 -0.00007 -0.00008 -0.00012 -0.00010 -0.00012 -0.00015 -0.00012 -0.00014 -0.00017 0.00018 0.00033 0.00020 0.00035 0.00013 0.00028 0.00027 0.00038 0.00033 0.00027 0.00038 0.00033 0.00027 0.00038 0.00033 0.00007 0.00014 -0.00008 -0.00001 -0.00014 -0.00002 0.00000 0.00012 -0.00028 -0.00036 -0.00037 -0.00044 -0.00032 -0.00040 0.00077 0.00065 0.00088 0.00076 0.00093 0.00081 -0.00023 -0.00026 -0.00027 -0.00050 -0.00053 -0.00055 -0.00040 -0.00043 -0.00044 -0.00034 -0.00039 -0.00036 -0.00020 -0.00025 -0.00021 -0.00034 -0.00038 -0.00035 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00003 0.00011 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00004 -0.00003 -0.00005 -0.00002 0.00006 0.00004 -0.00001 -0.00005 -0.00005 0.00002 -0.00008 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00004 -0.00003 -0.00001 0.00008 -0.00001 0.00002 -0.00003 -0.00004 0.00008 -0.00004 -0.00007 0.00005 0.00002 -0.00002 0.00006 0.00010 -0.00013 0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00007 -0.00001 -0.00001 -0.00001 0.00001 -0.00024 -0.00024 -0.00028 -0.00023 -0.00023 -0.00027 -0.00020 -0.00020 -0.00024 -0.00009 -0.00009 -0.00011 -0.00015 -0.00015 -0.00017 -0.00008 -0.00008 -0.00009 0.00028 0.00024 0.00033 0.00028 0.00029 0.00025 0.00042 0.00037 0.00037 0.00041 0.00036 0.00036 0.00046 0.00041 0.00041 0.00007 -0.00010 0.00011 -0.00006 -0.00004 -0.00002 -0.00008 -0.00007 -0.00043 -0.00026 -0.00045 -0.00028 -0.00039 -0.00022 0.00026 0.00026 0.00030 0.00030 0.00024 0.00024 -0.00006 -0.00004 -0.00005 -0.00016 -0.00014 -0.00015 -0.00008 -0.00006 -0.00007 -0.00046 -0.00046 -0.00052 -0.00038 -0.00038 -0.00044 -0.00040 -0.00040 -0.00046 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00007 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00004 0.00008 -0.00006 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00009 0.00000 -0.00002 -0.00006 0.00000 0.00002 0.00010 0.00005 -0.00010 -0.00007 -0.00001 -0.00005 0.00000 0.00001 0.00004 -0.00004 0.00004 0.00013 -0.00018 0.00005 -0.00013 -0.00004 0.00003 0.00004 0.00006 0.00004 -0.00011 -0.00005 0.00016 -0.00005 -0.00030 0.00015 0.00006 0.00006 0.00008 0.00007 -0.00018 0.00010 -0.00005 -0.00008 -0.00010 0.00006 0.00010 0.00007 0.00004 0.00000 -0.00007 0.00001 -0.00004 0.00006 -0.00046 -0.00042 -0.00049 -0.00042 -0.00038 -0.00046 -0.00038 -0.00034 -0.00041 -0.00015 -0.00018 -0.00022 -0.00025 -0.00027 -0.00032 -0.00020 -0.00022 -0.00027 0.00046 0.00056 0.00052 0.00063 0.00042 0.00053 0.00069 0.00075 0.00070 0.00069 0.00075 0.00069 0.00073 0.00079 0.00074 0.00014 0.00004 0.00003 -0.00006 -0.00018 -0.00005 -0.00008 0.00006 -0.00071 -0.00062 -0.00082 -0.00072 -0.00071 -0.00062 0.00103 0.00091 0.00118 0.00106 0.00117 0.00105 -0.00029 -0.00029 -0.00032 -0.00066 -0.00067 -0.00069 -0.00048 -0.00049 -0.00052 -0.00080 -0.00085 -0.00087 -0.00058 -0.00062 -0.00065 -0.00074 -0.00078 -0.00081 2.39892 2.92586 2.91877 2.09075 2.09478 2.88548 2.09844 2.09331 2.92229 2.09023 2.09429 2.58749 2.85219 2.85471 2.10174 2.09514 2.07747 2.91279 2.91470 2.94732 2.09115 2.08803 2.08909 2.08493 2.08836 2.08821 2.08904 1.94168 1.91432 1.90639 1.93110 1.90131 1.86735 1.95956 1.91374 1.90231 1.91943 1.91817 1.84719 1.92400 1.93134 1.90692 1.92274 1.91038 1.86749 2.12018 2.10966 2.05334 1.96379 1.92138 1.93243 1.89618 1.90900 1.83641 2.17410 2.04604 2.06301 1.94837 1.87844 1.90866 1.93874 1.90980 1.87819 2.11620 2.09194 2.07339 1.94277 1.92790 1.92399 1.89162 1.87487 1.90129 1.91984 1.92036 1.95748 1.89006 1.88710 1.88732 0.80213 -1.33701 2.93160 2.94439 0.80525 -1.20933 -1.29736 2.84668 0.83211 -1.06967 3.08218 1.03035 3.08095 0.94961 -1.10222 1.03283 -1.09851 3.13284 -0.25331 2.89305 1.88262 -1.25421 -2.37373 0.77263 0.75704 -1.36068 2.89927 2.89345 0.77573 -1.24751 -1.34089 2.82457 0.80134 -0.04292 3.10834 3.09405 -0.03787 -2.92863 0.27489 0.21755 -2.86212 -0.21865 2.91319 1.91339 -1.23796 -2.37398 0.75786 0.49754 -2.70510 -1.63425 1.44629 2.61346 -0.58918 1.11134 -3.06952 -0.96737 -3.07512 -0.97279 1.12935 -1.00391 1.09841 -3.08263 -3.09958 1.10280 -0.99871 1.04586 -1.03494 -3.13645 -1.04428 -3.12508 1.05659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.002416 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.900672e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 9 3 4 12 13 5 14 15 6 16 17 7 9 7 18 19 20 9 10 11 21 22 23 24 25 26 27 1.2694 1.5483 1.5446 1.1064 1.1085 1.5269 1.1104 1.1077 1.5464 1.1061 1.1083 1.3693 1.5093 1.5106 1.1122 1.1087 1.0994 1.5414 1.5424 1.5596 1.1066 1.105 1.1055 1.1033 1.1051 1.105 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 7 4 4 4 7 7 18 5 5 6 9 9 9 10 10 11 1 1 5 8 8 8 22 22 23 8 8 8 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 9 9 7 18 19 18 19 19 6 20 20 10 11 21 11 21 21 5 8 8 22 23 24 23 24 24 25 26 27 26 27 27 111.2499 109.6775 109.2285 110.6453 108.9404 106.9912 112.273 109.644 108.9916 109.9806 109.9069 105.8366 110.2399 110.6581 109.2579 110.1622 109.4587 106.9975 121.4696 120.8849 117.645 112.5239 110.089 110.7183 108.641 109.3746 105.216 124.5729 117.2324 118.1924 111.6364 107.6436 109.3493 111.0783 109.4201 107.6077 121.2451 119.8693 118.791 111.3152 110.465 110.2422 108.3785 107.4164 108.9321 109.9962 110.0288 112.159 108.292 108.1255 108.1324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 14 14 15 15 2 2 2 16 16 16 17 17 17 3 3 9 9 3 3 7 7 4 4 18 18 19 19 10 10 11 11 21 21 9 9 9 11 11 11 21 21 21 9 9 9 10 10 10 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 9 7 9 7 9 7 18 19 7 18 19 7 18 19 6 20 6 20 1 8 1 8 5 20 5 20 5 20 1 5 1 5 1 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 45.9849 -76.581 167.9965 168.7251 46.1592 -69.2633 -74.3118 163.1223 47.6998 -61.2785 176.6062 59.0473 176.5399 54.4246 -63.1343 59.1883 -62.9271 179.514 -14.5395 165.7275 107.8359 -71.8971 -136.0288 44.2383 43.3358 -78.0045 166.0756 165.7435 44.4032 -71.5168 -76.8691 161.7906 45.8707 -2.4671 178.0924 177.2742 -2.1663 -167.7881 15.7525 12.469 -163.9904 -12.4867 166.9488 109.676 -70.8885 -135.9781 43.4574 28.448 -155.0427 -93.7037 82.8056 149.673 -33.8177 63.6917 -175.8535 -55.4079 -176.1535 -55.6987 64.7468 -57.4923 62.9625 -176.5919 -177.5467 63.2344 -57.1717 59.9567 -59.2622 -179.6683 -59.7903 -179.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,11,4,6,2,7,3,8,5,9,1/E:(1,2)/CRV:6.3,9.3,10.3,11.1/rA:27O1CCCC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s5s8;s8;s8;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771680 0.000000 3.625214 1.531682 0.000000 5.081651 1.526500 2.523208 0.000000 2.341984 2.521287 1.498961 2.856928 0.000000 4.254987 2.525957 2.982866 1.531139 2.493737 0.000000 2.769619 2.866846 2.506560 2.534380 1.341067 1.501635 0.000000 2.425907 4.493614 2.971680 5.155593 2.559376 5.004361 3.721102 0.000000 1.234759 3.863441 2.546338 4.315285 1.464811 3.817942 2.402630 1.528861 0.000000 2.853629 5.709847 4.212952 6.515586 3.801491 6.278265 4.915369 1.526963 2.521275 0.000000 3.235073 5.253601 3.817699 5.602341 3.329979 5.445631 4.232295 1.525123 2.497309 2.512558 0.000000 5.699648 1.095884 2.162773 2.163565 3.446815 3.476535 3.909432 5.050710 4.690760 6.250113 5.746014 0.000000 4.886873 1.097550 2.162857 2.154620 2.912667 2.783476 3.143327 4.953632 4.162424 5.983068 5.924074 1.761820 0.000000 4.128825 2.147575 1.097016 2.891216 2.127853 3.555764 3.120710 2.898367 2.928303 4.268452 3.387064 2.382430 3.040472 0.000000 3.752370 2.140457 1.096355 3.443455 2.147477 3.879526 3.294092 2.922032 2.734610 3.845723 4.078118 2.547806 2.375184 1.773566 0.000000 6.067209 2.163937 3.474962 1.095840 3.896280 2.161964 3.454210 6.225171 5.360781 7.556272 6.692330 2.489050 2.484799 3.850840 4.273938 0.000000 5.374815 2.153888 2.778564 1.097643 3.146033 2.160963 2.937344 5.126747 4.501438 6.591299 5.290893 2.482891 3.058755 2.718845 3.806809 1.761235 0.000000 4.608620 2.925506 3.586226 2.162302 3.117929 1.096662 2.118914 5.668353 4.361079 6.799523 6.289256 3.883086 2.761931 4.351822 4.289318 2.392509 3.046511 0.000000 4.812562 3.450316 3.867724 2.153167 3.267910 1.095980 2.133008 5.618967 4.461869 6.944802 5.802304 4.282773 3.819567 4.240153 4.845712 2.573525 2.379411 1.762700 0.000000 2.511504 3.944963 3.498290 3.505727 2.121105 2.206599 1.086698 4.040127 2.615595 5.075058 4.423013 4.995069 4.129348 4.060091 4.190039 4.338880 3.846966 2.603275 2.467020 0.000000 3.258991 3.993758 2.485660 4.879315 2.675136 5.047348 3.981861 1.092879 2.170454 2.106993 2.139455 4.356438 4.504034 2.267070 2.258852 5.899881 4.835847 5.717529 5.755907 4.549490 0.000000 2.970329 5.596787 4.204049 6.557934 3.898278 6.329468 5.020306 2.170992 2.749920 1.095382 3.469189 6.143964 5.678434 4.481887 3.612038 7.534133 6.799747 6.696158 7.117745 5.230596 2.468387 0.000000 3.924516 6.330960 4.821695 7.207938 4.644482 7.130066 5.827192 2.173343 3.477351 1.095056 2.777766 6.722705 6.678397 4.685186 4.393025 8.245574 7.184773 7.712848 7.784342 6.055188 2.423742 1.772995 0.000000 2.708473 6.428492 4.956881 7.071351 4.249591 6.618506 5.163077 2.181142 2.811768 1.095691 2.773128 7.074694 6.675605 5.057375 4.711893 8.126505 7.148120 7.113650 7.187639 5.089904 3.040602 1.767756 1.772229 0.000000 4.203959 5.951616 4.507099 6.408727 4.276493 6.414007 5.263943 2.172738 3.460990 2.748922 1.094939 6.290847 6.659968 3.920393 4.636872 7.479319 6.020445 7.277797 6.779201 5.509989 2.477438 3.764434 2.562717 3.091032 0.000000 3.084143 5.973090 4.580412 6.161317 3.774212 5.750705 4.439550 2.176496 2.754227 2.800021 1.095729 6.584087 6.580386 4.285958 4.885406 7.252160 5.880153 6.554605 5.992077 4.358948 3.062734 3.794950 3.181121 2.613455 1.774261 0.000000 3.624326 4.770434 3.496414 4.913920 3.097779 4.860747 3.846435 2.172078 2.745710 3.470785 1.095227 5.220729 5.578219 2.899857 4.018856 5.981739 4.448186 5.811702 5.103976 4.143519 2.495315 4.315283 3.770312 3.792636 1.771336 1.766169 0.000000 2.1421024 0.6386097 0.5800445 -9.89857 -9.89644 -9.89229 -9.89188 -9.88391 -9.87166 -0.95279 -0.77212 -0.72863 -0.68991 -0.68219 -0.61601 -0.58563 -0.57106 -0.53336 -0.48709 -0.45843 -0.44594 -0.41161 -0.39910 -0.39357 -0.38034 -0.37568 -0.37294 -0.34861 -0.34622 -0.34037 -0.33574 -0.31922 -0.30926 -0.29263 -0.28959 -0.28715 -0.27944 -0.27533 -0.21970 -0.18559 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0.41392 -0.17468 -0.15506 -0.27417 -0.08692 0.11228 0.30040 0.43753 0.39048 -0.13208 -0.52462 0.07130 -0.12930 -0.06942 -0.25914 0.16866 0.04502 0.36607 -0.10502 -0.41087 -0.09750 -0.89490 -0.12453 -0.42106 -0.39179 -0.25798 -0.89130 0.16436 -0.42847 -0.59112 -0.50902 -0.85385 -0.79931 0.65808 0.44242 0.27172 1.83577 -0.72735 -0.60163 0.15809 -0.20022 -0.08093 -0.28667 0.96928 0.02280 -0.01547 0.19030 -0.41502 -0.01407 -0.06961 -0.09081 -0.03457 -0.00610 -0.09648 0.03680 0.04076 0.04836 -0.00583 -0.03766 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 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 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 1.13247 0.85920 0.97382 0.84870 1.33210 1.08973 0.97029 0.41933 0.22805 0.33709 1.17425 0.81423 0.72223 0.61883 0.86028 0.91514 0.90225 0.07292 0.19907 0.15910 1.17420 0.81415 0.72353 0.64090 0.88937 0.88904 0.92303 0.13331 0.13901 0.21423 1.17425 0.81426 0.72402 0.61231 0.91293 0.86254 0.90219 0.19456 0.06153 0.16428 1.17432 0.81385 0.75441 0.36666 0.91719 0.91224 0.79804 -0.13085 -0.18655 0.21645 1.17422 0.81422 0.72512 0.62683 0.88317 0.89008 0.92520 0.09349 0.09721 0.21309 1.17442 0.81396 0.75181 0.57830 0.90890 0.94882 0.73512 0.07441 0.15465 0.21366 1.17424 0.81407 0.72562 0.56673 0.88378 0.90641 0.86764 0.05221 0.14725 0.03275 1.17457 0.81369 0.78955 0.39245 0.94665 0.86320 0.68072 0.09363 0.06425 0.16911 1.17422 0.81431 0.72619 0.68659 0.88038 0.93342 0.90904 0.16343 0.22429 0.19777 1.17422 0.81430 0.72733 0.68128 0.92463 0.93496 0.86324 0.22643 0.23496 0.12144 0.51925 0.26747 0.51794 0.26791 0.51686 0.26482 0.51783 0.25092 0.51957 0.26338 0.51823 0.27393 0.51365 0.26233 0.51625 0.26227 0.51704 0.21962 0.52489 0.23401 0.51496 0.26605 0.51540 0.27381 0.51148 0.25075 0.51430 0.26339 0.51262 0.25288 0.51558 0.26451 -2.0225 -2.6583 -1.0028 3.4875 -65.0833 -70.3742 -67.7255 -5.5664 -1.7948 -2.6999 2.6444 -2.6465 0.0021 -5.5664 -1.7948 -2.6999 -13.6403 6.2754 7.0155 -11.4110 -0.4169 -2.4155 -2.7289 2.9524 -4.3538 -2.5106 -2052.6156 -506.2403 -309.0847 -6.1977 -13.8511 -5.1478 -4.3633 9.2845 2.8656 -430.3639 -397.9973 -136.5200 -1.6105 -5.0050 1.6226 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:10,11,4,6,2,7,3,8,5,9,1/E:(1,2)/CRV:6.3,9.3,10.3,11.1/rA:27O1CCCC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s5s8;s8;s8;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.943997 0.000000 3.793024 1.548301 0.000000 5.178395 1.544553 2.552717 0.000000 2.424300 2.553605 1.526936 2.908821 0.000000 4.324557 2.535688 3.024658 1.546426 2.550360 0.000000 2.817070 2.859764 2.527711 2.542282 1.369252 1.510630 0.000000 2.436430 4.589574 3.057589 5.312395 2.625815 5.156423 3.844571 0.000000 1.269423 3.958747 2.641159 4.406832 1.509349 3.901717 2.463906 1.541375 0.000000 2.830552 5.947178 4.455674 6.729226 3.910564 6.419696 5.008088 1.542374 2.551059 0.000000 3.261119 5.133737 3.648638 5.599776 3.313514 5.566092 4.374436 1.559611 2.503093 2.557645 0.000000 5.886876 1.106385 2.185168 2.194257 3.495296 3.503592 3.924863 5.171273 4.803655 6.544060 5.594828 0.000000 5.089989 1.108514 2.180947 2.173919 2.915978 2.756175 3.093252 4.978383 4.235118 6.166834 5.788078 1.780361 0.000000 4.232752 2.187763 1.110448 2.936772 2.173336 3.624982 3.173366 3.059002 3.019181 4.561655 3.184367 2.435747 3.084336 0.000000 3.999320 2.177293 1.107734 3.494717 2.170358 3.937215 3.325401 2.900175 2.829475 4.086264 3.802443 2.571809 2.426402 1.769614 0.000000 6.201322 2.194210 3.516394 1.106106 3.966591 2.189534 3.480744 6.386229 5.473051 7.787396 6.688855 2.510241 2.539265 3.895945 4.343104 0.000000 5.371202 2.177845 2.780458 1.108252 3.165476 2.182087 2.932242 5.295545 4.547629 6.793390 5.267844 2.545251 3.088721 2.734624 3.827552 1.779998 0.000000 4.757845 2.937218 3.640123 2.193153 3.188715 1.112191 2.143135 5.791484 4.466429 6.926413 6.411639 3.896827 2.727045 4.430280 4.361209 2.440111 3.087992 0.000000 4.795260 3.494082 3.934538 2.198595 3.333516 1.108720 2.150003 5.818427 4.535161 7.080018 6.013493 4.355322 3.818483 4.343780 4.923359 2.617785 2.446320 1.764514 0.000000 2.420786 3.949499 3.510310 3.543018 2.112130 2.249391 1.099359 4.108914 2.598007 5.042966 4.627232 5.022119 4.083598 4.104603 4.201134 4.401322 3.870024 2.659214 2.512178 0.000000 3.277022 4.102692 2.597921 5.091074 2.736417 5.211892 4.091997 1.106624 2.175030 2.176821 2.168217 4.515081 4.473399 2.590644 2.140852 6.102958 5.128772 5.801349 6.005052 4.596039 0.000000 3.031766 5.987136 4.608347 6.888821 4.095036 6.532422 5.151362 2.199732 2.849040 1.104951 3.527217 6.610130 6.008622 4.937717 4.062391 7.890054 7.122461 6.872850 7.292345 5.185214 2.517800 0.000000 3.896621 6.597766 5.077678 7.464519 4.768813 7.311039 5.950358 2.189386 3.510260 1.105511 2.773234 7.055683 6.883444 5.009409 4.620905 8.519358 7.443593 7.870045 7.974801 6.059679 2.540615 1.792583 0.000000 2.577574 6.560389 5.096149 7.144583 4.262588 6.633741 5.149498 2.184896 2.766330 1.103312 2.842408 7.257853 6.789860 5.207107 4.899105 8.221346 7.175430 7.147719 7.164519 4.955440 3.093741 1.779889 1.797478 0.000000 4.234996 5.830057 4.345028 6.429521 4.272321 6.551894 5.414118 2.198277 3.473705 2.804337 1.105112 6.132737 6.501689 3.753389 4.324727 7.490067 6.050430 7.397014 7.029711 5.717300 2.500379 3.803647 2.564249 3.215916 0.000000 3.103740 5.861381 4.429054 6.118344 3.761208 5.853848 4.583144 2.198642 2.765358 2.799232 1.105041 6.431920 6.492039 4.047232 4.691254 7.217552 5.758455 6.705533 6.148310 4.587360 3.089664 3.832447 3.098293 2.635895 1.791355 0.000000 3.657615 4.520613 3.174777 4.840702 3.038150 4.979191 4.002887 2.225991 2.747210 3.531804 1.105470 4.911081 5.327615 2.488515 3.583463 5.902212 4.362689 5.924274 5.362880 4.420004 2.538151 4.393730 3.803043 3.850414 1.789820 1.789840 0.000000 2.1364258 0.6215340 0.5482546 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4634 LenP2D= 16085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.27D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.930941017660 -465.040229478712 -0.109288461053 -465.161651969339 -0.121422490627 -464.458279219270 0.703372750069 -465.149129575149 -0.690850355880 -465.233741916289 -0.084612341140 -465.233864677582 -0.000122761292 -465.233980232523 -0.000115554941 -465.233985354970 -0.000005122447 -465.234035714058 -0.000050359089 -465.234035825187 -0.000000111128 -465.234035782978 0.000000042209 -465.234035877850 -0.000000094872 -465.234035880959 -0.000000003110 -465.234035881095 -0.000000000136 -465.234035881148 -0.000000000053 -465.234035881146 0.000000000002 -465.234035881 17 4.634812238676e+02 -2.337627851420e+03 7.812447303629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.95708540e-01 -1.04586627e+00 -3.94530726e-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 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 0.023265401 0.042143517 0.009714592 -0.001784283 -0.000548679 0.001232295 -0.009894084 -0.005318009 -0.000760604 -0.002468606 -0.001268172 -0.000719290 0.004619683 -0.009520202 0.003237281 0.000246107 -0.001420864 -0.002776753 -0.024374755 0.008486231 -0.005170129 0.010759049 0.000091333 0.010224180 -0.001368862 -0.031709055 -0.006407231 0.005271707 0.003688667 0.003590576 -0.003688258 0.001200661 -0.009620645 -0.001948495 -0.006705570 0.000616950 -0.001457756 0.002664174 0.006228507 0.003956954 -0.006912290 -0.004367766 0.006410702 -0.003026009 0.003296790 -0.006936260 -0.000758293 0.000156782 0.001526328 -0.002316356 -0.006316270 -0.005058670 0.005868142 0.005655737 -0.003575464 0.006413189 -0.004631102 0.007232495 0.005084316 0.000430649 -0.008042419 -0.005580192 -0.000614580 -0.000067496 0.000335551 0.006654106 0.003839083 -0.005616643 -0.001835577 0.001555332 0.005250270 -0.000611729 0.004242572 -0.004746386 -0.000938054 0.003086414 0.005463852 -0.000516383 -0.005346418 -0.001243185 -0.005752334 0.042143517 0.008429151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.244058151933 -465.244064436939 -0.000006285005 -465.244064435671 0.000000001268 -465.244064457985 -0.000000022315 -465.244064477753 -0.000000019767 -465.244064478768 -0.000000001015 -465.244064478831 -0.000000000063 -465.244064478833 -0.000000000002 -465.244064479 8 4.627452262320e+02 -2.318717149449e+03 7.722604366173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.738792 -9.973433 -9.909377 -9.908762 -9.906857 -9.904906 -9.904481 -9.898573 -9.898234 -9.889734 -9.875392 -0.932979 -0.763954 -0.720634 -0.683190 -0.677124 -0.612303 -0.581750 -0.567529 -0.532711 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2.488902 1.422462 1.977549 3.115607 2.102730 2.164066 2.015411 2.178070 2.453186 2.386727 2.863024 3.014353 2.888743 3.015602 3.055041 3.127745 3.128096 3.156688 2.842731 2.595728 2.699254 2.628777 2.719118 2.619707 2.637494 2.713467 2.589934 2.723096 2.686602 2.727756 2.698567 2.671170 2.823143 2.761222 2.795656 2.779506 5.165862 57.415341 57.413696 57.409295 57.410667 57.399574 57.398208 57.380407 57.377874 57.383375 57.391593 105.843903 4.627452262320D+02 PT1216.300S 2017-06-19T22:37:13.000+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 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 -0.190796 -0.438306 -0.540763 -0.422850 0.364238 -0.442626 -0.354053 -0.170699 0.012180 -0.709637 -0.702791 0.213272 0.214149 0.218322 0.231253 0.217055 0.207842 0.224017 0.221481 0.263337 0.241100 0.218984 0.210792 0.237773 0.222316 0.234498 0.219912 0.00000 -9.90491 -9.90448 -9.89857 -9.89823 -9.88973 -9.87539 -0.93298 -0.76395 -0.72063 -0.68319 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22.64012 22.66612 22.67144 22.68122 22.74747 41.56492 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 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 -18.73879 -9.97343 -9.90938 -9.90876 -9.90686 -9.90491 -9.90448 -9.89857 -9.89823 -9.88973 -9.87539 -0.93298 -0.76395 -0.72063 -0.68319 -0.67712 -0.61230 -0.58175 -0.56753 -0.53271 -0.48409 -0.45424 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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 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 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 1.13253 0.85916 0.97525 0.86329 1.31476 1.08527 0.96698 0.42787 0.23972 0.35819 1.17429 0.81424 0.72122 0.63673 0.85132 0.90570 0.89796 0.07541 0.18381 0.16425 1.17426 0.81417 0.72083 0.66251 0.87947 0.87712 0.91742 0.11245 0.14574 0.20749 1.17429 0.81428 0.72284 0.62750 0.90731 0.85083 0.89795 0.19036 0.05591 0.16802 1.17441 0.81389 0.75092 0.42300 0.89521 0.90150 0.78343 -0.11140 -0.18489 0.23778 1.17426 0.81423 0.72330 0.64703 0.87381 0.88722 0.91570 0.09367 0.10208 0.21084 1.17447 0.81399 0.75325 0.59603 0.90599 0.95837 0.70152 0.05387 0.14926 0.21232 1.17431 0.81408 0.72407 0.58953 0.87414 0.89527 0.85615 0.03735 0.13561 0.05157 1.17468 0.81372 0.78866 0.41969 0.92607 0.86272 0.65453 0.08391 0.04725 0.18395 1.17425 0.81433 0.72421 0.70333 0.86586 0.92956 0.91069 0.15710 0.21001 0.21497 1.17427 0.81433 0.72594 0.69541 0.92076 0.92739 0.84824 0.23223 0.23396 0.12336 0.51475 0.27689 0.51311 0.28002 0.51166 0.27469 0.51335 0.26665 0.51506 0.27338 0.51336 0.28198 0.50699 0.27265 0.51038 0.26709 0.50984 0.22894 0.51804 0.26619 0.51060 0.27174 0.51085 0.28467 0.50706 0.25150 0.51046 0.26907 0.50896 0.25770 0.51196 0.26917 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 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 -0.223019 -0.424928 -0.511454 -0.409296 0.316144 -0.442157 -0.319074 -0.152089 0.044816 -0.704322 -0.695881 0.208357 0.206870 0.213658 0.219999 0.211563 0.204663 0.220366 0.222532 0.261225 0.215774 0.217658 0.204478 0.241435 0.220464 0.233348 0.218870 0.00000 -8.66518312e-01 -1.06854760e+00 -2.50504230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2025 -2.7160 -0.6367 3.5543 -64.7457 -70.9108 -67.7822 -6.1939 -1.1808 -1.5498 3.0672 -3.0979 0.0307 -6.1939 -1.1808 -1.5498 -16.2833 4.7678 8.5451 -13.5431 -0.9428 -0.4765 -1.6685 3.5032 -1.5971 -1.7623 -2148.4620 -547.0917 -275.9206 -11.7014 -23.0745 -9.5978 -19.9286 -3.0336 -15.1709 -453.8074 -407.6310 -136.3040 -7.1107 -6.7035 3.8616 0 -465.2440645 8.614E-9 1.26E-5 2.2803933,-2.3031987,0.0228054,-4.6050214,-0.8779044,-1.1522754 C01 [X(C10H16O1)] -0.8665183 -1.0685476 -0.2505042 @ 0.000028236 0.000010103 -0.000000298 0.000008596 -0.000003544 -0.000001579 -0.000003399 -0.000006012 0.000001585 -0.000006233 0.000014048 0.000006770 0.000002196 0.000017974 -0.000000125 0.000000025 0.000006907 0.000000578 0.000006572 0.000014779 -0.000005901 0.000005206 -0.000012718 0.000042650 -0.000043338 -0.000044242 -0.000011364 0.000014007 -0.000009742 0.000008763 -0.000008544 0.000010751 -0.000040134 -0.000011122 0.000016642 0.000002827 -0.000001209 0.000007430 -0.000002049 0.000001420 0.000008109 0.000002281 -0.000002212 0.000006514 -0.000001145 0.000004525 0.000010216 -0.000000432 0.000002772 0.000010888 0.000005014 0.000004700 0.000000326 0.000005671 0.000005113 0.000003819 0.000014553 0.000015672 -0.000009020 0.000001709 0.000000758 0.000005257 -0.000009800 -0.000001684 -0.000009356 -0.000011233 -0.000011424 -0.000009638 -0.000004605 -0.000002578 -0.000017945 -0.000003764 -0.000005316 -0.000002644 -0.000005363 -0.000003824 -0.000010965 0.000000248 0.000001083 -0.000007939 0.000005140 136.1064 AuxInfo=1/0/N:10,11,4,6,2,7,3,8,5,9,1/E:(1,2)/CRV:6.3,9.3,10.3,11.1/rA:27O1CCCC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s5s8;s8;s8;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092574 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,4,6,2,7,3,8,5,9,1/E:(1,2)/CRV:6.3,9.3,10.3,11.1/rA:27O1CCCC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s5s8;s8;s8;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17764.inp" -scrdir="/scratch/" chk=000092574-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092574 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 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 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 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 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| 0.000214 0.000057 0.018424 0.006308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.4674333779 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:10,11,4,6,2,7,3,8,5,9,1/E:(1,2)/CRV:6.3,9.3,10.3,11.1/rA:27O1CCCC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s5s8;s8;s8;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.943996 0.000000 3.793024 1.548301 0.000000 5.178394 1.544552 2.552717 0.000000 2.424300 2.553604 1.526935 2.908821 0.000000 4.324556 2.535688 3.024658 1.546426 2.550361 0.000000 2.817070 2.859764 2.527711 2.542281 1.369252 1.510630 0.000000 2.436431 4.589574 3.057590 5.312395 2.625815 5.156424 3.844572 0.000000 1.269423 3.958746 2.641159 4.406831 1.509349 3.901718 2.463907 1.541375 0.000000 2.830552 5.947178 4.455674 6.729225 3.910563 6.419696 5.008088 1.542374 2.551058 0.000000 3.261119 5.133737 3.648639 5.599776 3.313514 5.566092 4.374437 1.559611 2.503093 2.557645 0.000000 5.886876 1.106386 2.185168 2.194257 3.495296 3.503592 3.924864 5.171274 4.803655 6.544060 5.594828 0.000000 5.089988 1.108514 2.180946 2.173919 2.915978 2.756175 3.093252 4.978382 4.235117 6.166834 5.788078 1.780361 0.000000 4.232752 2.187763 1.110448 2.936771 2.173336 3.624982 3.173366 3.059003 3.019182 4.561655 3.184367 2.435747 3.084336 0.000000 3.999320 2.177293 1.107734 3.494717 2.170358 3.937215 3.325401 2.900175 2.829475 4.086264 3.802443 2.571809 2.426402 1.769614 0.000000 6.201321 2.194209 3.516394 1.106106 3.966590 2.189533 3.480743 6.386230 5.473050 7.787395 6.688855 2.510241 2.539265 3.895944 4.343104 0.000000 5.371201 2.177845 2.780458 1.108252 3.165476 2.182087 2.932242 5.295545 4.547628 6.793390 5.267844 2.545251 3.088721 2.734623 3.827551 1.779998 0.000000 4.757844 2.937218 3.640122 2.193153 3.188715 1.112191 2.143134 5.791485 4.466429 6.926412 6.411639 3.896827 2.727046 4.430280 4.361209 2.440111 3.087992 0.000000 4.795260 3.494081 3.934538 2.198594 3.333516 1.108719 2.150002 5.818427 4.535161 7.080018 6.013493 4.355321 3.818483 4.343780 4.923358 2.617784 2.446319 1.764514 0.000000 2.420785 3.949499 3.510311 3.543017 2.112130 2.249391 1.099359 4.108915 2.598008 5.042966 4.627232 5.022119 4.083599 4.104603 4.201134 4.401322 3.870024 2.659214 2.512179 0.000000 3.277022 4.102692 2.597921 5.091073 2.736416 5.211892 4.091997 1.106624 2.175030 2.176821 2.168218 4.515081 4.473398 2.590645 2.140851 6.102958 5.128772 5.801349 6.005051 4.596039 0.000000 3.031766 5.987135 4.608347 6.888820 4.095035 6.532422 5.151362 2.199731 2.849039 1.104951 3.527217 6.610130 6.008622 4.937717 4.062391 7.890053 7.122460 6.872849 7.292344 5.185214 2.517800 0.000000 3.896622 6.597766 5.077678 7.464519 4.768813 7.311039 5.950359 2.189386 3.510260 1.105512 2.773234 7.055684 6.883444 5.009410 4.620905 8.519359 7.443593 7.870046 7.974801 6.059680 2.540616 1.792584 0.000000 2.577574 6.560389 5.096149 7.144583 4.262588 6.633742 5.149498 2.184896 2.766330 1.103312 2.842408 7.257854 6.789860 5.207108 4.899105 8.221346 7.175429 7.147719 7.164519 4.955440 3.093741 1.779889 1.797479 0.000000 4.234996 5.830056 4.345029 6.429521 4.272320 6.551894 5.414119 2.198277 3.473705 2.804338 1.105112 6.132737 6.501689 3.753389 4.324726 7.490066 6.050429 7.397014 7.029710 5.717300 2.500380 3.803648 2.564249 3.215917 0.000000 3.103740 5.861381 4.429055 6.118343 3.761208 5.853848 4.583144 2.198642 2.765358 2.799232 1.105041 6.431921 6.492039 4.047233 4.691255 7.217552 5.758455 6.705532 6.148310 4.587360 3.089665 3.832447 3.098294 2.635895 1.791356 0.000000 3.657615 4.520613 3.174777 4.840702 3.038150 4.979191 4.002888 2.225992 2.747210 3.531804 1.105470 4.911082 5.327615 2.488515 3.583463 5.902212 4.362689 5.924275 5.362880 4.420005 2.538152 4.393730 3.803044 3.850414 1.789820 1.789840 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:10,11,4,6,2,7,3,8,5,9,1/E:(1,2)/CRV:6.3,9.3,10.3,11.1/rA:27O1CCCC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s5s8;s8;s8;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1364259 0.6215341 0.5482547 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= 4851 NPrTT= 24150 LenC2= 4634 LenP2D= 16085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.27D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.955295377190 -465.055577934855 -0.100282557665 -465.143931073216 -0.088353138362 -464.477609117308 0.666321955908 -465.174190649033 -0.696581531725 -465.242950855703 -0.068760206670 -465.243837640956 -0.000886785253 -465.243954138159 -0.000116497203 -465.243970123192 -0.000015985033 -465.243972275673 -0.000002152481 -465.244066785437 -0.000094509764 -465.244066841054 -0.000000055617 -465.244066861711 -0.000000020657 -465.244066938463 -0.000000076752 -465.244066940495 -0.000000002031 -465.244066940581 -0.000000000086 -465.244066940601 -0.000000000020 -465.244066940607 -0.000000000006 -465.244066941 18 4.627451947588e+02 -2.318717108448e+03 7.722604133711e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 2.02D+02 1.07D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 6.84D+01 2.23D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 8.56D-02 2.99D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 2.35D-05 3.60D-04. 35 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.27D-09 5.32D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 8.50D-14 4.24D-08. 1 vectors produced by pass 6 Test12= 5.00D-15 1.19D-09 XBig12= 1.03D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.327 6.020 104.877 3.232 1.401 82.776 215.999 13.132 195.387 8.768 4.164 135.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.800S 2017-06-19T22:38:50.000+02:00 -18.73879 -9.97343 -9.90939 -9.90877 -9.90685 -9.90491 -9.90448 -9.89858 -9.89824 -9.88973 -9.87539 -0.93298 -0.76396 -0.72063 -0.68319 -0.67713 -0.61230 -0.58175 -0.56753 -0.53271 -0.48409 -0.45425 -0.44048 -0.40698 -0.39516 -0.38858 -0.37811 -0.37088 -0.36741 -0.34753 -0.34260 -0.33873 -0.33476 -0.31411 -0.30788 -0.29376 -0.29003 -0.28800 -0.28132 -0.27440 -0.21749 -0.18826 -0.08185 0.02074 0.07719 0.08890 0.10225 0.10314 0.11050 0.11603 0.13170 0.13391 0.14664 0.15017 0.15565 0.16435 0.16685 0.17208 0.17982 0.18601 0.19334 0.19513 0.19869 0.20635 0.21053 0.21923 0.22965 0.24403 0.25325 0.27219 0.28132 0.28554 0.28970 0.29934 0.31066 0.31628 0.32562 0.32951 0.34476 0.34899 0.36286 0.36681 0.38297 0.38812 0.40691 0.41722 0.42818 0.44892 0.45524 0.47090 0.48472 0.50082 0.50700 0.52981 0.53704 0.56050 0.58028 0.60712 0.64530 0.69053 0.69478 0.78004 0.78581 0.84523 0.86368 0.87750 0.89907 0.94126 0.95964 0.96809 0.97003 1.01472 1.02370 1.06178 1.06532 1.07999 1.08520 1.10410 1.11970 1.12618 1.14355 1.16707 1.18784 1.19723 1.25444 1.29384 1.31270 1.37088 1.41561 1.42947 1.70493 22.37331 22.53994 22.56329 22.59808 22.61386 22.64012 22.66612 22.67145 22.68123 22.74745 41.56492 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 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 -0.223024 -0.425010 -0.511400 -0.409224 0.315993 -0.442206 -0.318839 -0.151859 0.044732 -0.704366 -0.696010 0.208372 0.206897 0.213675 0.219996 0.211548 0.204653 0.220373 0.222539 0.261146 0.215721 0.217647 0.204476 0.241419 0.220481 0.233364 0.218907 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 -0.223024 -0.009742 -0.077729 0.006977 0.315993 0.000706 -0.057693 0.063863 0.044732 -0.040824 -0.023258 0.00000 8.60536106e-01 -1.09475577e+00 1.28673488e-01 1.39326633e+02 6.02004535e+00 1.04876895e+02 3.23241775e+00 1.40065191e+00 8.27762801e+01 -21.8215 -6.9045 0.0004 0.0006 0.0007 10.3068 38.1924 45.9632 98.7180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9914 45.2569 98.7140 158.5932 180.8466 200.2845 229.1154 235.4064 275.2329 293.0011 313.6466 377.8899 404.0626 456.8735 476.4254 537.1402 664.6027 696.7971 745.2608 803.5356 832.7012 869.0297 871.3789 919.0672 923.0424 935.7689 947.3169 963.4496 983.7720 1071.6117 1077.2051 1082.7737 1097.5204 1108.0776 1134.2367 1151.9477 1172.8502 1203.4777 1237.5702 1261.9581 1277.4610 1303.0972 1332.7617 1336.5089 1345.1983 1348.6296 1365.9947 1374.6252 1391.1021 1444.3180 1456.4960 1460.7896 1468.9911 1471.2743 1475.3745 1476.2382 1487.9538 1559.1373 1650.8717 2948.2462 2957.6245 2977.8985 2979.7109 2981.1268 2986.3011 3003.9647 3005.3714 3013.5828 3042.3660 3050.4611 3075.3320 3080.5691 3082.2458 3097.4117 3111.4810 3.8308 2.6175 2.7989 2.9864 1.1670 1.9725 1.5386 1.5513 2.5791 2.0949 4.0784 3.0401 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