Gaussian 09 GINC-KIMIK2063 CBGUSER 000228094 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.10219999999987 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36OOOOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s15;s16;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1540.inp" -scrdir="/scratch/" chk=000228094.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000228094 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 9 23 10 24 11 25 12 26 13 15 14 16 13 14 10 11 19 12 20 13 21 14 22 17 27 28 18 29 30 31 32 33 34 35 36 1.4352 1.0003 1.4181 0.9994 1.4162 1.0021 1.431 0.9986 1.3559 1.4702 1.3575 1.4715 1.213 1.2103 1.5503 1.5487 1.1121 1.5495 1.1188 1.5404 1.1193 1.5263 1.1233 1.512 1.1058 1.104 1.5115 1.1043 1.1063 1.0967 1.0989 1.1007 1.0974 1.101 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 13 14 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 7 6 6 8 5 5 5 17 17 27 6 6 6 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 23 24 25 26 15 16 10 11 19 11 19 19 9 12 20 12 20 20 9 13 21 13 21 21 10 14 22 14 22 22 7 11 11 8 12 12 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 109.486 110.0348 109.6198 110.8851 118.5103 118.142 105.3029 107.5097 109.9783 110.4983 111.1345 112.1294 108.0479 110.3309 104.7172 110.3342 111.1172 112.0854 110.5808 107.8929 104.5648 108.6153 112.9908 112.0451 105.8907 109.5574 106.5313 112.6534 111.1846 110.7173 124.0593 109.7558 126.1598 124.8173 110.5793 124.6023 109.6227 100.3646 108.3401 113.5065 112.9882 111.1682 109.8153 108.2436 100.1254 113.0539 113.5921 111.1238 111.5349 111.5779 111.4075 107.678 107.4537 106.9503 111.3904 111.4384 111.7537 107.2617 107.5513 107.2031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 24 25 25 25 26 26 26 15 15 13 13 13 16 16 14 14 14 1 1 1 11 11 11 19 19 19 1 1 1 10 10 10 19 19 19 2 2 2 9 9 9 20 20 20 3 3 9 9 21 21 4 4 10 10 22 22 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 14 14 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 11 19 9 12 20 9 13 21 10 14 22 7 11 17 27 28 8 12 18 29 30 2 12 20 2 12 20 2 12 20 3 13 21 3 13 21 3 13 21 4 14 22 4 14 22 4 14 22 5 7 5 7 5 7 6 8 6 8 6 8 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 173.6454 -68.5139 53.829 80.4501 -40.2465 -161.0366 39.5367 -79.1183 161.4494 -122.3427 -0.5997 119.2049 -4.4723 177.2548 -76.2731 164.0125 47.4374 0.6119 -179.0394 76.0669 -47.7848 -164.1651 -173.7014 -53.0068 71.9507 70.4938 -168.8116 -43.8541 -54.6536 66.041 -169.0014 -46.2221 71.9929 -163.0372 68.1963 -173.5887 -48.6188 -167.2227 -49.0077 75.9622 35.1943 -84.5389 150.5109 -84.1243 156.1425 31.1923 151.4722 31.739 -93.2112 -106.5023 75.2699 133.5945 -44.6333 8.0698 -170.158 -175.8182 4.5297 -58.2294 122.1184 66.9756 -112.6765 -170.3183 -49.846 69.6125 -59.0116 61.4608 -179.0807 68.7425 -170.7851 -51.3266 171.1243 -69.1277 50.7927 -67.879 51.8691 171.7895 59.9459 179.6939 -60.3857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8793 LenP2D= 27799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.72D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00278 0.00336 0.00389 0.00593 0.00614 0.00659 0.00765 0.00826 0.01202 0.01383 0.01862 0.02182 0.02276 0.02412 0.03987 0.04148 0.04387 0.04514 0.04903 0.04937 0.05077 0.05140 0.05292 0.05511 0.05540 0.05621 0.05678 0.05724 0.05852 0.05895 0.05912 0.06256 0.07327 0.07334 0.07976 0.08181 0.11580 0.11677 0.13726 0.13763 0.14814 0.15229 0.15931 0.16000 0.16001 0.16009 0.16036 0.16093 0.16172 0.16325 0.16505 0.16955 0.17100 0.18557 0.19777 0.19813 0.20465 0.21451 0.21796 0.22187 0.24152 0.24990 0.25251 0.25472 0.25901 0.26833 0.27569 0.28372 0.28548 0.30468 0.31138 0.31186 0.31255 0.31607 0.31927 0.32413 0.32587 0.33002 0.33055 0.33222 0.33254 0.33557 0.33603 0.33799 0.33875 0.34004 0.34061 0.35641 0.36741 0.40003 0.40723 0.42099 0.44375 0.47128 0.47597 0.47676 0.47996 0.52019 0.53590 0.85755 0.99074 RFO step: Lambda=-9.69999019D-08. 1 2 0.00122559 0.00000082 0.00000051 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.79325 1.89053 2.76194 1.88789 2.77613 1.89045 2.77406 1.88782 2.59704 2.84298 2.59280 2.84212 2.39176 2.37973 2.91579 2.92899 2.09588 2.92725 2.08187 2.89989 2.07793 2.89088 2.09093 2.89086 2.08057 2.08615 2.89051 2.08572 2.08028 2.08948 2.08465 2.08384 2.08944 2.08377 2.08516 1.85660 1.83543 1.83647 1.86762 2.04613 2.04332 1.87637 1.88582 1.93044 1.93785 1.90344 1.92934 1.91306 1.91354 1.86488 1.92555 1.91898 1.92688 1.91057 1.89378 1.86700 1.90762 1.94259 1.94117 1.86700 1.89256 1.92904 1.97601 1.89318 1.90597 2.16330 1.96332 2.15650 2.18523 1.96255 2.13526 1.92406 1.80143 1.89069 1.96167 1.95043 1.92881 1.93055 1.88695 1.79946 1.95109 1.96251 1.92623 1.91156 1.93535 1.93654 1.89053 1.88833 1.90034 1.90920 1.93728 1.93735 1.88666 1.88771 1.90428 3.07304 -1.11739 0.99655 1.42826 -0.68781 -2.77622 0.63489 -1.44566 2.74172 -2.32545 -0.18873 1.89994 -0.06098 3.06872 -1.49374 2.69077 0.64540 -0.00022 -3.12380 1.48099 -0.66061 -2.70048 -3.09975 -0.99094 1.13838 1.12407 -3.05031 -0.92098 -1.00602 1.10279 -3.05107 -0.84421 1.22777 -2.90443 1.20941 -3.00179 -0.85081 -2.95883 -0.88685 1.26413 0.82914 -1.25453 2.91025 -1.27938 2.92013 0.80172 2.87915 0.79548 -1.32293 -1.74068 1.38907 2.46011 -0.69332 0.30829 -2.84514 -3.05774 0.10127 -0.98881 2.17020 1.12238 -2.00179 -3.05148 -0.96600 1.14820 -1.05223 1.03325 -3.13573 1.12808 -3.06962 -0.95542 3.05620 -1.14660 0.97447 -1.12322 0.95717 3.07824 1.05482 3.13521 -1.02690 -0.00002 0.00002 0.00003 0.00000 -0.00007 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00006 0.00002 0.00003 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 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0.00001 0.00003 -0.00004 -0.00017 -0.00024 -0.00024 -0.00031 -0.00019 -0.00026 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00005 0.00000 0.00001 -0.00003 -0.00009 -0.00008 -0.00012 0.00000 0.00001 -0.00003 0.00005 0.00004 0.00003 0.00004 -0.00010 0.00000 -0.00003 -0.00002 0.00014 -0.00002 0.00015 -0.00002 -0.00002 -0.00005 0.00010 -0.00010 -0.00005 -0.00026 -0.00001 -0.00009 0.00000 0.00003 0.00007 0.00003 0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00009 -0.00004 0.00006 0.00002 0.00016 -0.00020 0.00003 0.00001 0.00000 0.00001 -0.00004 -0.00011 -0.00002 0.00021 0.00009 -0.00014 -0.00011 -0.00002 0.00002 -0.00010 0.00004 0.00016 -0.00037 0.00005 0.00017 0.00028 0.00002 -0.00014 0.00003 -0.00009 0.00005 -0.00011 -0.00005 0.00016 0.00009 -0.00006 -0.00002 0.00001 -0.00003 0.00001 0.00024 -0.00005 -0.00005 -0.00001 -0.00007 -0.00005 -0.00005 0.00002 -0.00003 0.00001 -0.00001 0.00006 -0.00013 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-0.00043 0.00177 0.00180 0.00144 0.00148 0.00159 0.00162 -0.00040 -0.00042 -0.00034 -0.00043 -0.00045 -0.00038 -0.00037 -0.00039 -0.00031 0.00041 0.00033 0.00046 0.00042 0.00033 0.00046 0.00037 0.00028 0.00041 2.79329 1.89057 2.76200 1.88791 2.77605 1.89043 2.77402 1.88780 2.59713 2.84298 2.59290 2.84212 2.39176 2.37971 2.91589 2.92885 2.09583 2.92699 2.08184 2.89977 2.07792 2.89093 2.09099 2.89088 2.08060 2.08613 2.89053 2.08571 2.08030 2.08948 2.08462 2.08383 2.08947 2.08374 2.08513 1.85652 1.83544 1.83634 1.86752 2.04623 2.04339 1.87652 1.88563 1.93047 1.93788 1.90343 1.92935 1.91307 1.91337 1.86483 1.92577 1.91909 1.92676 1.91045 1.89367 1.86702 1.90756 1.94260 1.94141 1.86661 1.89261 1.92919 1.97624 1.89321 1.90592 2.16335 1.96325 2.15652 2.18511 1.96253 2.13540 1.92411 1.80137 1.89065 1.96170 1.95041 1.92886 1.93072 1.88686 1.79943 1.95108 1.96247 1.92622 1.91151 1.93537 1.93653 1.89052 1.88832 1.90040 1.90911 1.93731 1.93739 1.88662 1.88769 1.90435 3.07317 -1.11726 0.99658 1.42868 -0.68755 -2.77569 0.63503 -1.44531 2.74183 -2.32761 -0.19083 1.89790 -0.06079 3.06872 -1.49389 2.69061 0.64522 -0.00034 -3.12389 1.48015 -0.66149 -2.70131 -3.10158 -0.99284 1.13655 1.12237 -3.05207 -0.92269 -1.00773 1.10100 -3.05279 -0.84402 1.22772 -2.90421 1.20968 -3.00176 -0.85050 -2.95856 -0.88682 1.26444 0.82879 -1.25481 2.90986 -1.27977 2.91981 0.80131 2.87856 0.79496 -1.32355 -1.74102 1.38854 2.46001 -0.69362 0.30805 -2.84558 -3.05597 0.10307 -0.98737 2.17168 1.12397 -2.00017 -3.05188 -0.96642 1.14786 -1.05266 1.03280 -3.13611 1.12771 -3.07001 -0.95574 3.05661 -1.14627 0.97493 -1.12280 0.95750 3.07870 1.05519 3.13549 -1.02649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000016 0.004414 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.009239e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 9 23 10 24 11 25 12 26 13 15 14 16 13 14 10 11 19 12 20 13 21 14 22 17 27 28 18 29 30 31 32 33 34 35 36 1.4781 1.0004 1.4616 0.999 1.4691 1.0004 1.468 0.999 1.3743 1.5044 1.3721 1.504 1.2657 1.2593 1.543 1.55 1.1091 1.549 1.1017 1.5346 1.0996 1.5298 1.1065 1.5298 1.101 1.1039 1.5296 1.1037 1.1008 1.1057 1.1031 1.1027 1.1057 1.1027 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 12 13 14 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 7 6 6 8 5 5 5 17 17 27 6 6 6 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 23 24 25 26 15 16 10 11 19 11 19 19 9 12 20 12 20 20 9 13 21 13 21 21 10 14 22 14 22 22 7 11 11 8 12 12 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 106.3756 105.1624 105.222 107.0066 117.2346 117.0738 107.508 108.0497 110.6062 111.0307 109.059 110.543 109.61 109.6378 106.8498 110.326 109.9494 110.4019 109.4676 108.5056 106.971 109.2987 111.302 111.221 106.9714 108.4359 110.5256 113.217 108.4712 109.2043 123.948 112.4902 123.5581 125.2046 112.4457 122.3414 110.2404 103.2145 108.3284 112.3956 111.7516 110.5126 110.6126 108.1143 103.1017 111.7894 112.4436 110.3648 109.5243 110.8872 110.9557 108.3192 108.1932 108.8816 109.389 110.9978 111.0019 108.0977 108.1577 109.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 24 25 25 25 26 26 26 15 15 13 13 13 16 16 14 14 14 1 1 1 11 11 11 19 19 19 1 1 1 10 10 10 19 19 19 2 2 2 9 9 9 20 20 20 3 3 9 9 21 21 4 4 10 10 22 22 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 14 14 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 11 19 9 12 20 9 13 21 10 14 22 7 11 17 27 28 8 12 18 29 30 2 12 20 2 12 20 2 12 20 3 13 21 3 13 21 3 13 21 4 14 22 4 14 22 4 14 22 5 7 5 7 5 7 6 8 6 8 6 8 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 176.0722 -64.0219 57.0979 81.8331 -39.4088 -159.0658 36.3764 -82.83 157.0889 -133.2387 -10.8136 108.8588 -3.4938 175.8245 -85.5847 154.17 36.9784 -0.0128 -178.9808 84.8545 -37.85 -154.7261 -177.6028 -56.7767 65.2245 64.4043 -174.7697 -52.7685 -57.6409 63.1852 -174.8136 -48.3696 70.3461 -166.4117 69.2943 -171.99 -48.7478 -169.5287 -50.813 72.4292 47.5064 -71.8794 166.7448 -73.3031 167.3112 45.9354 164.9632 45.5774 -75.7983 -99.7334 79.588 140.9541 -39.7245 17.6639 -163.0147 -175.1956 5.8024 -56.6545 124.3435 64.3078 -114.6942 -174.8369 -55.3477 65.7873 -60.2883 59.2009 -179.6642 64.6343 -175.8765 -54.7416 175.1072 -65.6953 55.8331 -64.3557 54.8418 176.3702 60.437 179.6344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.10219999999987 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36OOOOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s15;s16;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.613046 0.000000 2.694881 3.739891 0.000000 3.647859 2.568222 5.286810 0.000000 4.276703 4.826051 3.216407 6.337051 0.000000 3.993782 3.811150 4.775565 3.607605 7.399567 0.000000 2.879746 5.114286 3.057267 5.815878 2.269774 6.707525 0.000000 5.098954 3.822447 6.279486 2.717165 8.261722 2.276799 7.745842 0.000000 1.435167 2.403477 2.438480 3.122239 3.546991 4.132505 2.938163 4.883666 0.000000 2.374342 1.418124 3.023489 2.379705 4.756112 2.916801 4.451797 3.528527 1.550286 0.000000 2.407439 3.004519 1.416187 4.528585 2.371360 5.035115 2.459501 6.066934 1.548737 2.546278 0.000000 2.774049 2.436986 4.330014 1.431029 6.044063 2.372578 5.345911 2.427477 2.544360 1.549487 3.908104 0.000000 2.980121 4.317864 2.391446 5.503964 1.355892 6.377754 1.212959 7.366565 2.508908 3.889304 1.540430 5.051922 0.000000 3.982840 3.211416 5.151496 2.416585 7.297119 1.357499 6.679141 1.210306 3.873498 2.559769 5.030845 1.526333 6.330247 0.000000 5.349127 6.224936 4.489717 7.541876 1.470238 8.762335 2.753429 9.614166 4.810324 6.134740 3.763047 7.327788 2.429628 8.647419 0.000000 5.408217 5.012413 5.939441 4.841461 8.727527 1.471516 8.094220 2.759407 5.573277 4.302553 6.359349 3.759161 7.741878 2.427451 10.110944 0.000000 5.871091 7.179649 4.679736 8.557972 2.437360 9.277429 3.184000 10.421340 5.593864 6.910943 4.393405 8.133847 3.087741 9.366677 1.511974 10.555138 0.000000 6.054171 6.126833 7.043679 5.363130 9.782196 2.440880 8.876278 3.157619 6.450680 5.307934 7.420482 4.402492 8.691837 3.085687 11.107301 1.511488 11.549063 0.000000 2.094543 2.644012 3.400247 2.914282 3.568075 4.871510 3.016114 5.187752 1.112104 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5.299109 0.000000 4.350085 4.915341 3.245700 6.297642 0.000000 4.360652 3.673264 5.089673 3.661535 7.651628 0.000000 2.823193 5.114206 3.132827 5.584720 2.330943 6.980017 0.000000 5.280299 3.743002 6.486067 2.690696 8.319719 2.336780 7.730059 0.000000 1.478122 2.455732 2.465403 3.035648 3.640785 4.289694 2.902062 4.894669 0.000000 2.436771 1.461553 3.050753 2.425272 4.840760 2.957794 4.420267 3.575871 1.542972 0.000000 2.450899 2.995691 1.469062 4.447360 2.420125 5.244779 2.470636 6.119752 1.549954 2.549433 0.000000 2.869247 2.461176 4.397234 1.467969 6.121317 2.413620 5.303488 2.446889 2.537862 1.549036 3.917091 0.000000 3.004874 4.316674 2.438046 5.356864 1.374296 6.623331 1.265665 7.378894 2.515825 3.888358 1.534558 5.053090 0.000000 4.185792 3.107185 5.330645 2.432189 7.401847 1.372051 6.728490 1.259301 3.907020 2.570623 5.099679 1.529788 6.392809 0.000000 5.383600 6.350905 4.524224 7.481113 1.504442 9.038781 2.785423 9.665945 4.899024 6.226376 3.821536 7.402728 2.458537 8.757985 0.000000 5.840828 4.853755 6.366475 4.885431 9.035070 1.503987 8.455930 2.799794 5.768919 4.378593 6.635115 3.814694 8.058887 2.454159 10.452005 0.000000 5.958053 7.308329 4.745302 8.551548 2.489174 9.645836 3.373607 10.572452 5.724276 7.030865 4.503313 8.260498 3.220669 9.558623 1.529777 11.019647 0.000000 6.460238 6.072803 7.403809 5.513696 10.098136 2.494270 9.225839 3.352499 6.658093 5.409473 7.683627 4.524602 9.007446 3.215760 11.450945 1.529591 11.996540 0.000000 2.137490 2.681171 3.424168 2.717287 3.678897 4.936737 2.967014 5.050078 1.109093 2.174504 2.199751 2.793629 2.694409 4.266772 4.794914 6.405640 5.851533 7.237500 0.000000 2.724389 2.069611 2.673023 3.378585 5.133887 2.567891 4.775524 3.871928 2.180460 1.101679 2.734687 2.191579 4.198331 2.728115 6.555851 3.905328 7.155859 5.031451 3.088148 0.000000 3.408689 2.606856 2.076119 4.608085 2.495146 5.441553 3.340592 6.151741 2.202220 2.728312 1.099595 4.212770 2.187587 5.245387 3.997326 6.736703 4.792277 7.931088 2.637207 2.924971 0.000000 2.372396 3.394764 4.431992 2.125613 6.269547 2.719527 5.052681 3.121601 2.648542 2.170221 4.095181 1.106472 5.052892 2.162890 7.442788 4.130175 8.196125 4.552422 2.971730 2.617425 4.646507 0.000000 1.000427 4.442508 3.026354 4.283789 3.981775 5.357747 2.059013 6.184326 2.004873 3.294321 2.621699 3.753926 2.614736 5.137117 4.789448 6.835683 5.330599 7.410973 2.353971 3.636967 3.666729 3.223516 0.000000 4.026159 0.999029 4.515332 2.115269 5.268768 4.049283 5.367274 3.534338 2.768561 1.974337 3.562023 2.432583 4.678496 3.158476 6.612408 5.209137 7.713362 6.305402 2.602857 2.848018 3.226882 3.416697 4.671677 0.000000 2.139506 4.086813 1.000383 5.168513 3.834107 4.808472 3.058196 6.321567 2.418799 3.064546 1.982584 4.151790 2.760757 5.109252 4.976754 6.120028 5.136476 6.990064 3.437124 2.665522 2.849841 3.949243 2.445901 4.790928 0.000000 4.533685 3.245038 6.148263 0.998992 7.238242 3.670765 6.583399 2.079979 3.986505 3.152960 5.362348 2.002688 6.333641 2.308785 8.440359 4.656164 9.527435 5.188002 3.704377 3.977918 5.439269 2.690860 5.233716 2.590114 6.020836 0.000000 6.227924 6.667796 5.263426 7.930163 2.057381 9.648746 3.764883 10.127925 5.548818 6.769663 4.457677 7.977440 3.269280 9.299657 1.100990 11.033329 2.199046 12.104423 5.340488 7.148888 4.383426 8.137304 5.702781 6.873108 5.833609 8.848378 0.000000 5.190094 6.540176 4.914026 7.263471 2.127572 9.114592 2.460553 9.611788 4.856556 6.298606 4.081341 7.296055 2.588120 8.735764 1.103941 10.576591 2.193301 11.468597 4.590043 6.748498 4.431879 7.236529 4.464981 6.677044 5.189091 8.233148 1.811814 0.000000 6.413642 4.777695 6.864542 4.880671 9.315792 2.124235 8.927917 2.499081 6.116156 4.623431 6.977178 4.060789 8.434139 2.584173 10.764990 1.103714 11.436556 2.193436 6.637595 4.291338 6.925462 4.606264 7.410042 5.030739 6.744131 4.493035 11.253675 10.912555 0.000000 6.084735 5.156838 6.186587 5.642900 9.049999 2.055338 8.585196 3.788326 6.028552 4.684062 6.672006 4.442943 8.126550 3.265883 10.478820 1.100834 10.919977 2.199355 6.799946 3.977235 6.748920 4.728012 7.069152 5.686116 5.980976 5.535841 11.070449 10.697417 1.809877 0.000000 6.894358 8.329078 5.837041 9.465113 3.444405 10.705566 4.187365 11.578844 6.711570 8.064110 5.559124 9.246669 4.202047 10.582830 2.166429 12.094586 1.105705 13.044567 6.749505 8.230855 5.842253 9.149749 6.188569 8.679165 6.182505 10.445380 2.539183 2.559416 12.513833 12.010113 0.000000 6.355292 7.332300 4.671906 8.887114 2.715008 9.692893 4.044106 10.728157 6.008164 7.159464 4.615010 8.507128 3.603583 9.701399 2.181854 10.995219 1.103148 12.059215 6.257002 7.163047 4.733449 8.529593 5.863824 7.837997 5.209076 9.836417 2.551793 3.108169 11.387184 10.802943 1.790611 0.000000 5.401175 7.261576 4.346854 8.338100 2.799438 9.222497 2.918771 10.292089 5.427116 6.769323 4.309114 7.922820 3.049783 9.216370 2.182396 10.599081 1.102723 11.483654 5.669529 6.824543 4.826027 7.728669 4.724672 7.705405 4.551251 9.326914 3.112204 2.517310 11.108761 10.485822 1.788843 1.794509 0.000000 7.527724 6.955018 8.309958 6.519765 11.071560 3.446918 10.273927 4.172253 7.693636 6.396569 8.654312 5.573834 10.015474 4.195058 12.448063 2.164509 12.965149 1.105683 8.289720 5.958558 8.846146 5.652194 8.483550 7.205675 7.930116 6.122961 13.084599 12.505509 2.555812 2.538507 14.025271 12.977902 12.457450 0.000000 6.512221 6.105191 7.783506 5.092613 10.250956 2.805629 9.295846 2.878412 6.691076 5.477240 7.874553 4.340364 9.137212 3.045120 11.572682 2.182732 12.226985 1.102682 7.116777 5.317780 8.132894 4.363115 7.433468 6.162534 7.355691 4.632618 12.206465 11.504278 2.518834 3.112678 13.250505 12.368831 11.735452 1.787713 0.000000 6.142015 6.382030 7.167275 5.782968 9.978579 2.727403 8.925193 4.018893 6.571787 5.495375 7.574335 4.656129 8.818333 3.606175 11.272739 2.183343 11.713466 1.103422 7.225847 5.041809 7.957824 4.437925 7.045789 6.679589 6.632331 5.608095 12.005536 11.261093 3.109623 2.551897 12.742708 11.806675 11.114138 1.788989 1.797223 0.000000 1.0494094 0.1496055 0.1440191 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8714 LenP2D= 27488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.78D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -992.023968997290 -992.164837062935 -0.140868065645 -992.312474782784 -0.147637719849 -991.177650968873 1.134823813910 -992.316607777045 -1.138956808171 -992.446446669921 -0.129838892877 -992.450596948781 -0.004150278860 -992.450912476535 -0.000315527754 -992.450921158776 -0.000008682241 -992.450927883092 -0.000006724316 -992.450872371990 0.000055511102 -992.450872451448 -0.000000079458 -992.450872599095 -0.000000147647 -992.450872681540 -0.000000082445 -992.450872711168 -0.000000029629 -992.450872711249 -0.000000000081 -992.450872711294 -0.000000000045 -992.450872711308 -0.000000000015 -992.450872711 18 9.889505918595e+02 -5.231013658926e+03 1.798863838282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54075349e-01 -3.22423267e-01 3.96877612e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004866732 -0.022493754 0.022088085 0.001186416 0.024570754 -0.021584697 0.007407604 -0.033650361 -0.011745642 0.005955650 0.027798664 0.010654496 0.002148843 0.008506855 -0.016101931 -0.015224704 -0.007496072 0.000021525 -0.010697557 -0.033698200 0.064340697 0.055435777 0.044719944 0.001570937 0.006293585 0.004103784 -0.009159230 -0.009075519 -0.012553201 -0.000384481 -0.005668696 0.022301269 -0.000207257 0.000856637 -0.011360852 0.009230114 0.024977826 0.032967603 -0.054606135 -0.052869466 -0.029508946 0.004665287 -0.003827610 0.010922108 -0.002460633 -0.004415165 -0.006137146 -0.009109989 -0.004742870 -0.011084954 0.000342864 0.009483655 -0.000752072 0.008118973 0.001640142 0.002192460 -0.005527229 -0.003714970 0.002580303 0.012203415 -0.001728998 -0.001661616 0.014221844 0.002092594 -0.001362337 -0.014554292 0.002351647 0.000165149 -0.002874889 0.000922284 -0.007076846 0.002431829 -0.000335741 0.006056275 -0.001317158 -0.001213692 -0.004810062 0.000351020 -0.005730022 -0.002317890 0.005032522 -0.003015081 0.000028896 0.000648356 0.002126679 -0.001749811 -0.000601545 0.008210976 0.000530987 -0.001316553 -0.005254212 0.002143166 0.001348522 0.000434462 0.002044819 -0.004094685 0.000946059 -0.000024956 0.002400161 0.003208150 -0.002689534 -0.003580743 0.000339755 0.002195701 -0.000826731 -0.003637708 -0.003400123 0.000383172 0.064340697 0.015679912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.472799887227 -992.472828922433 -0.000029035206 -992.472827059426 0.000001863007 -992.472829624825 -0.000002565399 -992.472829647923 -0.000000023098 -992.472829685936 -0.000000038012 -992.472829686627 -0.000000000691 -992.472829686680 -0.000000000054 -992.472829686696 -0.000000000015 -992.472829687 9 9.880655010685e+02 -5.187998537265e+03 1.777841643154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825536 -18.822591 -18.782754 -18.778935 -18.777598 -18.773478 -18.767172 -18.762097 -10.046420 -10.041781 -9.974603 -9.970372 -9.968057 -9.966932 -9.965045 -9.962373 -9.904427 -9.901021 -1.030179 -1.025024 -0.964646 -0.957740 -0.945758 -0.940307 -0.924122 -0.923072 -0.730381 -0.721604 -0.706079 -0.681007 -0.635829 -0.602530 -0.584465 -0.546412 -0.525024 -0.509907 -0.494715 -0.487164 -0.475393 -0.454807 -0.449636 -0.438502 -0.436547 -0.428816 -0.416095 -0.411574 -0.408419 -0.402950 -0.395066 -0.382378 -0.369148 -0.362935 -0.357048 -0.352917 -0.350181 -0.340676 -0.334273 -0.315667 -0.308489 -0.304359 -0.300221 -0.291034 -0.282487 -0.275398 -0.272168 -0.259970 -0.255906 -0.248624 -0.240359 -0.228110 -0.219061 -0.070324 -0.062455 0.020779 0.033082 0.037856 0.041636 0.077024 0.085891 0.091106 0.096063 0.097779 0.105629 0.108913 0.119098 0.126095 0.132888 0.139895 0.142284 0.149523 0.151116 0.153396 0.156513 0.160483 0.165029 0.171957 0.183458 0.186813 0.193067 0.193284 0.195648 0.197067 0.213071 0.224116 0.236742 0.244495 0.252156 0.253763 0.260138 0.265118 0.273496 0.274815 0.281868 0.294188 0.297953 0.300676 0.321962 0.337973 0.346097 0.354437 0.366609 0.382260 0.395292 0.397859 0.407281 0.414379 0.424654 0.438216 0.452037 0.454484 0.461195 0.468481 0.477010 0.486691 0.495800 0.511032 0.517250 0.596599 0.598178 0.607267 0.626491 0.646372 0.663835 0.697353 0.699158 0.708808 0.731793 0.748890 0.757976 0.773971 0.789195 0.797798 0.808769 0.821109 0.832033 0.850725 0.859803 0.865909 0.876750 0.889324 0.897814 0.900300 0.928681 0.938490 0.957615 0.967971 0.986188 0.994182 1.002117 1.014359 1.024510 1.040822 1.050741 1.065280 1.068956 1.075170 1.079582 1.086518 1.103860 1.116548 1.123133 1.127004 1.170663 1.199749 1.232233 1.247240 1.273093 1.283163 1.340827 1.450612 1.620889 1.629988 1.669582 1.679116 1.697871 1.706479 1.741719 1.784806 22.340910 22.448512 22.473732 22.479076 22.527239 22.574457 22.601781 22.605031 22.629265 22.645187 41.471855 41.475629 41.492756 41.495880 41.513855 41.517706 41.535918 41.546554 29.115516 29.115443 29.117352 29.117288 29.118564 29.118347 29.118269 29.118274 15.955619 15.956133 15.957026 15.959610 15.957218 15.959518 15.958280 15.957912 15.956761 15.956801 2.472438 2.474829 2.449897 2.504345 2.703867 2.751869 2.688003 2.684719 1.691991 1.623144 1.674335 1.689291 1.701976 1.651939 1.644154 1.664957 1.624696 1.792425 1.609795 1.555406 1.522884 1.359728 1.646830 1.674242 1.687368 1.485199 1.767307 1.942486 1.556933 1.649263 1.611786 1.500933 1.538641 1.547188 1.348229 1.381690 1.596857 1.612509 1.422999 1.796954 1.933164 2.018157 2.169337 2.179983 2.228487 2.310128 2.343467 2.391237 2.420343 2.258127 2.234595 2.335238 2.392456 2.391421 2.349817 2.102876 2.116448 2.081539 2.062013 1.565413 1.431888 1.385012 1.279773 1.378587 1.602144 1.590980 1.738540 1.884015 1.768192 1.501441 1.498719 1.449055 1.331117 1.326552 1.428244 1.313140 1.425536 1.864466 1.497584 1.491754 1.952709 1.827264 1.720032 1.778097 1.993324 1.906241 1.734682 1.517576 1.795790 1.347991 1.461608 1.527537 1.699700 2.098300 1.642099 1.658704 1.762884 1.976200 2.371734 1.910188 2.146893 2.015418 1.823365 2.063390 2.003059 2.296797 2.206973 2.382197 2.377458 2.083578 1.807037 2.062413 2.215615 2.609463 2.187264 2.054534 1.823089 2.460290 2.078365 2.080550 2.393039 2.583524 2.423103 2.539272 2.472281 2.642814 2.646951 2.519856 2.561366 2.468776 2.708545 2.687757 2.828129 2.812218 2.727231 2.792069 2.789298 2.773495 2.746859 2.864485 2.869722 2.902840 2.913434 2.939289 2.842294 2.992006 2.922466 3.051290 2.754765 2.750633 2.888091 2.800932 2.724503 2.589595 2.743656 2.615779 2.619659 2.647236 2.593921 2.726687 2.746288 2.738916 2.801139 2.953673 2.864502 3.000868 3.158994 2.905025 2.961452 2.985654 3.165547 3.069514 4.934961 4.916806 4.978952 4.972227 5.141585 4.979752 5.250932 5.110590 57.410825 57.406589 57.405900 57.405773 57.412033 57.403487 57.380954 57.380918 57.385239 57.374301 105.852216 105.851774 105.847041 105.848225 105.847006 105.846169 105.842277 105.842896 9.880655010685D+02 PT3603.100S Sun Jan 7 03:56:58 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.472354 -0.429776 -0.409758 -0.479426 -0.233112 -0.238573 -0.246893 -0.226490 -0.200038 -0.114599 -0.219480 -0.194552 0.257152 0.193995 -0.262727 -0.254572 -0.685665 -0.682372 0.248653 0.274386 0.282346 0.280101 0.382890 0.354638 0.354393 0.376418 0.225118 0.226132 0.231993 0.225818 0.225571 0.238550 0.254605 0.226722 0.257202 0.233701 0.00000 -18.77348 -18.76717 -18.76210 -10.04642 -10.04178 -9.97460 -9.97037 -9.96806 -9.96693 -9.96505 -9.96237 -9.90443 -9.90102 -1.03018 -1.02502 -0.96465 -0.95774 -0.94576 -0.94031 -0.92412 -0.92307 -0.73038 -0.72160 -0.70608 -0.68101 -0.63583 -0.60253 -0.58446 -0.54641 -0.52502 -0.50991 -0.49471 -0.48716 -0.47539 -0.45481 -0.44964 -0.43850 -0.43655 -0.42882 -0.41609 -0.41157 -0.40842 -0.40295 -0.39507 -0.38238 -0.36915 -0.36294 -0.35705 -0.35292 -0.35018 -0.34068 -0.33427 -0.31567 -0.30849 -0.30436 -0.30022 -0.29103 -0.28249 -0.27540 -0.27217 -0.25997 -0.25591 -0.24862 -0.24036 -0.22811 -0.21906 -0.07032 -0.06246 0.02078 0.03308 0.03786 0.04164 0.07702 0.08589 0.09111 0.09606 0.09778 0.10563 0.10891 0.11910 0.12610 0.13289 0.13989 0.14228 0.14952 0.15112 0.15340 0.15651 0.16048 0.16503 0.17196 0.18346 0.18681 0.19307 0.19328 0.19565 0.19707 0.21307 0.22412 0.23674 0.24450 0.25216 0.25376 0.26014 0.26512 0.27350 0.27481 0.28187 0.29419 0.29795 0.30068 0.32196 0.33797 0.34610 0.35444 0.36661 0.38226 0.39529 0.39786 0.40728 0.41438 0.42465 0.43822 0.45204 0.45448 0.46119 0.46848 0.47701 0.48669 0.49580 0.51103 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0.67881 0.93607 0.95557 0.04852 0.13162 0.16258 1.17446 0.81418 0.75307 0.61130 0.71817 0.95599 0.89447 0.06256 0.14972 0.12198 1.17422 0.81441 0.72781 0.67673 0.90377 0.88000 0.93695 0.17958 0.14384 0.22332 1.17422 0.81441 0.72766 0.67578 0.90112 0.92675 0.89353 0.17468 0.20859 0.16405 0.51186 0.23369 0.51150 0.20595 0.50815 0.20222 0.50317 0.20898 0.46530 0.15085 0.47366 0.17539 0.47356 0.17242 0.46737 0.15414 0.51550 0.25483 0.51027 0.25368 0.51038 0.24970 0.51524 0.25306 0.50658 0.27341 0.50778 0.25569 0.50824 0.24276 0.50630 0.27089 0.50828 0.24206 0.50808 0.25930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.482220 -0.437398 -0.419431 -0.481484 -0.240448 -0.247578 -0.288250 -0.267531 -0.200719 -0.103594 -0.213182 -0.220991 0.287071 0.228172 -0.264876 -0.255883 -0.660622 -0.660774 0.254449 0.282547 0.289632 0.287853 0.383844 0.350950 0.354018 0.378489 0.229670 0.236052 0.239919 0.231699 0.220011 0.236527 0.248997 0.222802 0.249665 0.232614 0.00000 -1.10841251e-01 -2.45274426e-01 2.60783960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2817 -0.6234 0.6628 0.9526 -74.6013 -103.3132 -114.9940 -16.0826 -2.6346 0.5287 23.0349 -5.6771 -17.3578 -16.0826 -2.6346 0.5287 -89.2360 -51.3312 2.7901 -0.5098 -46.1530 -28.5474 12.9820 -25.4471 -0.4007 10.6694 -6815.0438 -811.9233 -550.6328 -168.8996 -130.6878 321.8216 -43.5448 -87.3950 -40.8150 -1411.0483 -1451.6134 -249.0021 24.7621 -44.1446 92.9924 0 -992.4728297 7.053E-9 1.986E-5 17.1258604,-4.2207557,-12.9051047,-11.957007,-1.9587523,0.3930549 C01 [X(C10H18O8)] -0.1108413 -0.2452744 0.260784 @ 0.000006573 -0.000007943 -0.000022676 0.000019414 0.000024725 -0.000000044 0.000003759 0.000032259 0.000042789 -0.000049691 0.000005558 -0.000063922 -0.000015376 0.000002810 0.000001328 0.000040228 0.000014756 -0.000007535 -0.000007018 -0.000013448 0.000009399 0.000033197 -0.000011994 -0.000006133 -0.000038476 -0.000004791 0.000007528 -0.000015664 -0.000017400 0.000068545 -0.000042128 -0.000014199 -0.000000881 0.000036313 -0.000006359 -0.000035148 0.000066906 -0.000010681 0.000001375 -0.000051025 0.000023636 0.000009049 -0.000016831 0.000002223 -0.000004062 0.000002602 -0.000008819 -0.000006337 0.000011608 -0.000022649 -0.000003196 -0.000018255 0.000006221 0.000026832 0.000009779 -0.000011842 -0.000012810 0.000024191 0.000012807 0.000008773 0.000022194 -0.000020616 -0.000000373 -0.000012949 0.000007224 0.000008433 -0.000019745 0.000017384 0.000002570 -0.000001386 0.000002050 -0.000017235 -0.000012986 0.000025433 -0.000007996 0.000011020 -0.000014683 0.000000623 0.000009242 0.000000814 -0.000021492 0.000009530 -0.000008636 -0.000005365 -0.000011600 0.000001132 0.000010988 -0.000006352 -0.000012643 0.000006607 -0.000001620 0.000003602 -0.000001114 -0.000007325 -0.000001401 0.000007637 -0.000002526 0.000001779 0.000004293 0.000012968 -0.000003229 0.000001970 0.000003249 -0.000001605 -0.000003105 0.000008180 0.000008524 0.000000682 248.10219999999987 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36OOOOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s15;s16;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000228094 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H18O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.10219999999987 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36OOOOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s15;s16;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2384.inp" -scrdir="/scratch/" chk=000228094-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228094 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000039 0.092981 0.028671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.087432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.6185571258 216 504 216 71 71 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.10219999999987 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36OOOOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s15;s16;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728555 0.000000 2.746804 3.737693 0.000000 3.624579 2.711020 5.299109 0.000000 4.350085 4.915341 3.245700 6.297642 0.000000 4.360651 3.673264 5.089673 3.661535 7.651628 0.000000 2.823193 5.114206 3.132827 5.584720 2.330943 6.980016 0.000000 5.280299 3.743001 6.486067 2.690695 8.319718 2.336780 7.730059 0.000000 1.478122 2.455732 2.465403 3.035648 3.640785 4.289694 2.902062 4.894669 0.000000 2.436771 1.461553 3.050754 2.425272 4.840760 2.957794 4.420267 3.575871 1.542971 0.000000 2.450899 2.995691 1.469062 4.447360 2.420125 5.244778 2.470637 6.119751 1.549954 2.549433 0.000000 2.869247 2.461176 4.397235 1.467968 6.121317 2.413620 5.303488 2.446889 2.537862 1.549036 3.917090 0.000000 3.004874 4.316674 2.438046 5.356864 1.374296 6.623331 1.265665 7.378894 2.515825 3.888357 1.534559 5.053089 0.000000 4.185792 3.107185 5.330646 2.432189 7.401847 1.372052 6.728490 1.259301 3.907020 2.570623 5.099679 1.529788 6.392808 0.000000 5.383600 6.350905 4.524223 7.481113 1.504442 9.038780 2.785423 9.665944 4.899024 6.226375 3.821536 7.402727 2.458537 8.757985 0.000000 5.840828 4.853756 6.366476 4.885431 9.035070 1.503987 8.455930 2.799795 5.768919 4.378593 6.635115 3.814695 8.058887 2.454159 10.452006 0.000000 5.958054 7.308329 4.745303 8.551548 2.489174 9.645836 3.373607 10.572452 5.724276 7.030865 4.503314 8.260498 3.220669 9.558624 1.529777 11.019648 0.000000 6.460238 6.072803 7.403809 5.513695 10.098135 2.494270 9.225839 3.352500 6.658093 5.409473 7.683626 4.524602 9.007445 3.215760 11.450944 1.529590 11.996540 0.000000 2.137490 2.681172 3.424168 2.717287 3.678897 4.936736 2.967014 5.050078 1.109093 2.174504 2.199751 2.793628 2.694409 4.266772 4.794914 6.405640 5.851533 7.237499 0.000000 2.724389 2.069611 2.673023 3.378585 5.133887 2.567891 4.775524 3.871928 2.180460 1.101679 2.734686 2.191580 4.198331 2.728115 6.555850 3.905328 7.155859 5.031451 3.088148 0.000000 3.408689 2.606856 2.076120 4.608084 2.495145 5.441553 3.340592 6.151741 2.202220 2.728312 1.099595 4.212769 2.187586 5.245387 3.997326 6.736704 4.792278 7.931088 2.637207 2.924971 0.000000 2.372397 3.394764 4.431992 2.125612 6.269546 2.719526 5.052681 3.121600 2.648541 2.170221 4.095181 1.106472 5.052892 2.162890 7.442788 4.130175 8.196125 4.552421 2.971729 2.617426 4.646507 0.000000 1.000427 4.442508 3.026353 4.283789 3.981774 5.357747 2.059012 6.184326 2.004873 3.294321 2.621699 3.753927 2.614736 5.137117 4.789448 6.835684 5.330599 7.410973 2.353971 3.636967 3.666729 3.223517 0.000000 4.026159 0.999030 4.515332 2.115269 5.268768 4.049283 5.367274 3.534338 2.768561 1.974337 3.562023 2.432583 4.678496 3.158477 6.612408 5.209137 7.713363 6.305402 2.602858 2.848018 3.226882 3.416697 4.671678 0.000000 2.139506 4.086813 1.000383 5.168513 3.834107 4.808471 3.058196 6.321567 2.418799 3.064546 1.982584 4.151790 2.760757 5.109252 4.976755 6.120029 5.136477 6.990064 3.437124 2.665522 2.849841 3.949243 2.445901 4.790928 0.000000 4.533685 3.245037 6.148262 0.998991 7.238241 3.670765 6.583398 2.079978 3.986505 3.152959 5.362347 2.002687 6.333640 2.308785 8.440359 4.656164 9.527435 5.188002 3.704377 3.977919 5.439268 2.690859 5.233716 2.590114 6.020836 0.000000 6.227925 6.667796 5.263426 7.930163 2.057381 9.648745 3.764883 10.127924 5.548818 6.769663 4.457678 7.977440 3.269280 9.299657 1.100991 11.033330 2.199047 12.104423 5.340488 7.148888 4.383426 8.137304 5.702781 6.873108 5.833609 8.848377 0.000000 5.190093 6.540176 4.914025 7.263471 2.127572 9.114591 2.460552 9.611787 4.856556 6.298605 4.081341 7.296054 2.588120 8.735764 1.103941 10.576591 2.193301 11.468596 4.590043 6.748498 4.431878 7.236529 4.464980 6.677044 5.189091 8.233148 1.811814 0.000000 6.413643 4.777695 6.864543 4.880671 9.315792 2.124236 8.927917 2.499082 6.116156 4.623431 6.977178 4.060789 8.434139 2.584174 10.764990 1.103715 11.436557 2.193437 6.637595 4.291339 6.925463 4.606264 7.410043 5.030739 6.744131 4.493035 11.253675 10.912555 0.000000 6.084735 5.156838 6.186587 5.642899 9.049998 2.055338 8.585196 3.788326 6.028551 4.684063 6.672005 4.442943 8.126550 3.265883 10.478819 1.100834 10.919977 2.199355 6.799946 3.977234 6.748921 4.728012 7.069151 5.686116 5.980976 5.535840 11.070449 10.697416 1.809878 0.000000 6.894358 8.329079 5.837041 9.465113 3.444406 10.705566 4.187365 11.578844 6.711571 8.064111 5.559125 9.246669 4.202048 10.582830 2.166429 12.094586 1.105705 13.044567 6.749506 8.230855 5.842253 9.149750 6.188569 8.679166 6.182505 10.445380 2.539184 2.559417 12.513833 12.010113 0.000000 6.355292 7.332300 4.671906 8.887114 2.715008 9.692892 4.044106 10.728157 6.008164 7.159464 4.615010 8.507127 3.603583 9.701399 2.181854 10.995219 1.103149 12.059215 6.257002 7.163047 4.733449 8.529593 5.863824 7.837997 5.209076 9.836416 2.551793 3.108169 11.387184 10.802942 1.790611 0.000000 5.401175 7.261577 4.346853 8.338101 2.799439 9.222497 2.918771 10.292089 5.427116 6.769323 4.309114 7.922820 3.049784 9.216370 2.182397 10.599081 1.102723 11.483654 5.669530 6.824543 4.826028 7.728670 4.724671 7.705406 4.551251 9.326914 3.112204 2.517310 11.108761 10.485822 1.788843 1.794509 0.000000 7.527724 6.955018 8.309959 6.519765 11.071560 3.446919 10.273928 4.172254 7.693636 6.396570 8.654312 5.573835 10.015474 4.195059 12.448063 2.164509 12.965149 1.105684 8.289720 5.958558 8.846147 5.652194 8.483551 7.205675 7.930117 6.122961 13.084600 12.505510 2.555813 2.538507 14.025272 12.977903 12.457451 0.000000 6.512221 6.105191 7.783506 5.092612 10.250956 2.805629 9.295845 2.878412 6.691075 5.477240 7.874552 4.340363 9.137211 3.045120 11.572681 2.182732 12.226985 1.102683 7.116777 5.317780 8.132894 4.363115 7.433468 6.162534 7.355691 4.632617 12.206464 11.504277 2.518835 3.112678 13.250505 12.368831 11.735452 1.787714 0.000000 6.142015 6.382030 7.167276 5.782968 9.978579 2.727403 8.925193 4.018894 6.571787 5.495376 7.574335 4.656130 8.818333 3.606175 11.272739 2.183343 11.713467 1.103421 7.225847 5.041809 7.957825 4.437925 7.045790 6.679590 6.632331 5.608096 12.005536 11.261092 3.109624 2.551897 12.742709 11.806675 11.114139 1.788989 1.797224 0.000000 C10H18O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.10219999999987 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:36OOOOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s15;s16;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0494093 0.1496055 0.1440191 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= 10440 NPrTT= 53082 LenC2= 8714 LenP2D= 27488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.78D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -992.048587045322 -992.175756345061 -0.127169299739 -992.272578954275 -0.096822609214 -991.406594135201 0.865984819074 -992.394546382216 -0.987952247015 -992.458390335931 -0.063843953715 -992.471916422718 -0.013526086788 -992.472761975058 -0.000845552340 -992.472769590712 -0.000007615653 -992.472774264467 -0.000004673755 -992.472819491930 -0.000045227463 -992.472819228535 0.000000263395 -992.472819667946 -0.000000439410 -992.472819713879 -0.000000045933 -992.472819740766 -0.000000026887 -992.472819740989 -0.000000000223 -992.472819740989 0.000000000000 -992.472819740998 -0.000000000009 -992.472819741 18 9.880656265357e+02 -5.187998869710e+03 1.777841866307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754500. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.50D+02 5.20D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.49D+01 3.39D+00. 108 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.40D-01 5.37D-02. 108 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.12D-04 6.44D-04. 69 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.75D-09 6.54D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.69D-13 7.86D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.88D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.849 -6.242 123.786 2.240 -0.732 111.602 228.821 -0.657 222.080 2.869 -5.109 213.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2023.300S Sun Jan 7 04:05:34 2018 -18.82554 -18.82258 -18.78275 -18.77892 -18.77759 -18.77346 -18.76718 -18.76210 -10.04642 -10.04176 -9.97461 -9.97037 -9.96806 -9.96693 -9.96505 -9.96237 -9.90443 -9.90102 -1.03018 -1.02502 -0.96464 -0.95774 -0.94576 -0.94030 -0.92412 -0.92307 -0.73038 -0.72160 -0.70608 -0.68101 -0.63583 -0.60253 -0.58446 -0.54641 -0.52502 -0.50990 -0.49472 -0.48716 -0.47539 -0.45481 -0.44964 -0.43850 -0.43654 -0.42882 -0.41610 -0.41156 -0.40842 -0.40295 -0.39506 -0.38238 -0.36915 -0.36294 -0.35705 -0.35292 -0.35018 -0.34068 -0.33427 -0.31567 -0.30849 -0.30436 -0.30022 -0.29103 -0.28249 -0.27540 -0.27216 -0.25997 -0.25591 -0.24862 -0.24036 -0.22811 -0.21906 -0.07032 -0.06246 0.02079 0.03308 0.03785 0.04164 0.07704 0.08590 0.09110 0.09605 0.09777 0.10563 0.10891 0.11910 0.12609 0.13289 0.13990 0.14229 0.14953 0.15113 0.15341 0.15651 0.16048 0.16503 0.17196 0.18346 0.18682 0.19307 0.19329 0.19566 0.19707 0.21307 0.22412 0.23673 0.24448 0.25216 0.25377 0.26015 0.26513 0.27351 0.27483 0.28187 0.29419 0.29796 0.30068 0.32197 0.33799 0.34609 0.35445 0.36661 0.38227 0.39529 0.39785 0.40728 0.41436 0.42464 0.43822 0.45205 0.45449 0.46120 0.46850 0.47703 0.48670 0.49582 0.51104 0.51730 0.59663 0.59817 0.60726 0.62650 0.64637 0.66383 0.69735 0.69916 0.70883 0.73179 0.74887 0.75798 0.77399 0.78920 0.79780 0.80877 0.82110 0.83203 0.85072 0.85981 0.86591 0.87676 0.88933 0.89781 0.90031 0.92870 0.93849 0.95762 0.96798 0.98619 0.99419 1.00211 1.01436 1.02450 1.04083 1.05074 1.06528 1.06896 1.07517 1.07959 1.08652 1.10386 1.11654 1.12313 1.12698 1.17064 1.19975 1.23223 1.24724 1.27309 1.28316 1.34082 1.45062 1.62090 1.63000 1.66957 1.67911 1.69788 1.70648 1.74172 1.78479 22.34091 22.44852 22.47372 22.47908 22.52724 22.57445 22.60177 22.60503 22.62926 22.64518 41.47186 41.47563 41.49276 41.49589 41.51386 41.51771 41.53592 41.54656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.482214 -0.437343 -0.419420 -0.481507 -0.240498 -0.247559 -0.288360 -0.267551 -0.200828 -0.103798 -0.213144 -0.220810 0.287336 0.228120 -0.264912 -0.255909 -0.660574 -0.660786 0.254498 0.282603 0.289633 0.287841 0.383830 0.350953 0.354016 0.378476 0.229677 0.236039 0.239924 0.231703 0.219996 0.236512 0.248967 0.222812 0.249661 0.232617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O O O C C C C C C C C C C -0.098384 -0.086389 -0.065405 -0.103031 -0.240498 -0.247559 -0.288360 -0.267551 0.053670 0.178805 0.076489 0.067031 0.287336 0.228120 0.200804 0.215719 0.044900 0.044304 0.00000 -8.46333613e-02 -1.70519105e-01 3.22983771e-01 1.79849126e+02 -6.24216897e+00 1.23785936e+02 2.23964472e+00 -7.32131287e-01 1.11602052e+02 -9.6085 -4.7578 -0.0011 -0.0011 -0.0009 3.5633 21.3803 28.4864 33.5567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8497 28.0124 33.4049 47.6107 60.5476 77.5460 81.1005 94.4671 97.5652 123.8100 127.9748 178.5041 185.6150 199.0421 223.0909 248.2637 254.6649 275.7251 282.0681 300.1558 328.3955 333.7493 361.9234 419.8572 436.3761 452.0261 461.5765 493.6862 511.4121 575.7070 597.2796 626.8257 663.5129 687.8609 722.7065 726.0268 761.5653 797.5344 808.2063 816.2906 817.1763 853.4706 876.0563 914.9688 937.4925 966.8519 995.1435 1006.3154 1017.7852 1040.7035 1056.7754 1066.0746 1096.9832 1097.0863 1153.8493 1158.9312 1163.8848 1186.7758 1196.3003 1214.7774 1236.1062 1242.9534 1274.8336 1277.7731 1288.0995 1302.6065 1328.7559 1337.7525 1354.0680 1356.6650 1370.7731 1374.3476 1380.0863 1392.1513 1394.5900 1413.0089 1457.5888 1459.5314 1463.0175 1464.5835 1484.1564 1484.8647 1590.0186 1609.4961 2995.8569 2996.1505 3004.8599 3020.8388 3034.5285 3038.1775 3088.4335 3091.5947 3091.7283 3098.9626 3099.5381 3109.3223 3125.3482 3127.2569 3409.8377 3425.6239 3433.8057 3441.8610 4.3416 4.7051 3.6106 3.9278 3.7118 4.6080 6.1584 4.6553 5.6004 5.3671 4.8670 2.2163 3.3994 1.9004 1.7913 3.9447 2.2146 4.9940 3.8109 5.8488 4.0094 4.6319 4.4320 3.3925 1.9493 2.7526 3.2546 2.6048 1.1444 4.0501 1.6008 1.9644 1.5312 3.4411 4.7823 4.1983 3.4544 2.4721 1.4024 2.8011 1.7954 4.1700 4.5033 3.6323 3.3809 4.2420 3.0962 2.8039 3.3178 4.1437 4.2773 2.3400 2.1837 2.1759 1.8681 1.6593 2.0574 1.1690 2.8670 1.3013 1.2912 1.3025 1.1241 1.1271 1.3810 1.3480 1.4313 1.2982 1.2908 1.3866 1.4528 1.3097 1.2303 1.2282 1.2333 1.5670 1.1043 1.1008 1.0456 1.0465 1.0535 1.0524 6.9963 8.6022 1.0362 1.0362 1.0847 1.0829 1.0598 1.0602 1.0862 1.0973 1.0976 1.1026 1.1027 1.0868 1.1067 1.1072 1.0652 1.0645 1.0645 1.0643 0.0011 0.0022 0.0024 0.0052 0.0080 0.0163 0.0239 0.0245 0.0314 0.0485 0.0470 0.0416 0.0690 0.0444 0.0525 0.1433 0.0846 0.2237 0.1786 0.3105 0.2548 0.3040 0.3420 0.3523 0.2187 0.3314 0.4085 0.3740 0.1763 0.7909 0.3365 0.4547 0.3972 0.9593 1.4717 1.3038 1.1804 0.9264 0.5397 1.0997 0.7064 1.7896 2.0363 1.7916 1.7507 2.3364 1.8065 1.6729 2.0249 2.6442 2.8144 1.5669 1.5483 1.5430 1.4654 1.3131 1.6421 0.9700 2.4175 1.1314 1.1624 1.1856 1.0763 1.0843 1.3501 1.3476 1.4889 1.3688 1.3944 1.5037 1.6083 1.4575 1.3806 1.4024 1.4133 1.8434 1.3823 1.3816 1.3186 1.3226 1.3672 1.3672 10.4214 13.1292 5.4793 5.4803 5.7706 5.8223 5.7498 5.7658 6.1044 6.1791 6.1815 6.2386 6.2415 6.1907 6.3689 6.3797 7.2973 7.3600 7.3952 7.4288 2.1294 1.5168 0.8820 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