Gaussian 09 GINC-KIMIK2032 CBGUSER 000229684 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2547999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1s9;s2s10;;s13;s3s13;s4s14;s9;s9;s10;s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11812.inp" -scrdir="/scratch/" chk=000229684.chk nprocshared=4 mem=7GB #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 000229684 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 6 11 4 7 8 12 15 16 11 17 18 21 12 19 20 22 23 24 25 26 14 15 27 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.691 1.4413 1.4398 1.7401 1.691 1.4413 1.4398 1.7401 1.4444 1.4444 1.5444 1.5337 1.5304 1.1227 1.5444 1.5337 1.5304 1.1227 1.1122 1.1126 1.1122 1.1126 1.5289 1.5293 1.1094 1.1093 1.5293 1.1093 1.1094 1.1067 1.1065 1.1065 1.1067 1.0956 1.0955 1.097 1.0959 1.1014 1.0961 1.0956 1.0955 1.097 1.0959 1.1014 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 3 5 5 6 4 4 4 7 7 8 1 2 11 11 11 17 17 18 12 12 12 19 19 20 1 1 1 9 9 23 2 2 2 10 10 25 14 14 14 15 15 27 13 13 13 16 16 29 3 3 3 13 13 31 4 4 4 14 14 33 9 9 9 35 35 36 9 9 9 38 38 39 10 10 10 41 41 42 10 10 10 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 13 13 13 14 14 14 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 19 19 19 19 19 19 20 20 20 20 20 20 5 6 11 6 11 11 7 8 12 8 12 12 15 16 17 18 21 18 21 21 19 20 22 20 22 22 9 23 24 23 24 24 10 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 106.3416 106.5728 97.1271 119.0597 112.8689 112.0682 106.3391 106.575 97.1265 119.0597 112.8717 112.0662 116.8709 116.871 109.8234 111.0451 108.6019 110.5508 107.8428 108.893 109.8229 111.046 108.6019 110.5508 107.8423 108.893 111.7126 111.673 110.9889 109.3547 109.4873 103.2881 111.7147 111.6728 110.9879 109.3551 109.4863 103.2877 110.8387 110.9877 110.9885 109.2549 109.2657 105.3448 110.8387 110.9883 110.9878 109.2674 109.2533 105.3449 104.329 108.5592 108.4584 112.3468 112.3484 110.4876 104.329 108.4553 108.5624 112.349 112.3462 110.4876 112.0116 111.8003 110.941 107.6334 107.0474 107.1454 112.1404 112.6954 111.2001 106.4607 107.1562 106.8311 112.0116 111.8003 110.9412 107.6335 107.0471 107.1453 112.1408 112.6943 111.2005 106.4609 107.1563 106.831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 6 11 3 3 3 5 5 5 6 6 6 7 8 12 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 17 17 17 18 18 18 21 21 21 11 11 11 18 18 18 21 21 21 11 11 11 17 17 17 21 21 21 19 19 19 20 20 20 22 22 22 12 12 12 20 20 20 22 22 22 12 12 12 19 19 19 22 22 22 15 15 15 27 27 27 28 28 28 14 14 14 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 11 11 11 11 11 11 11 11 11 4 4 4 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 9 23 24 9 23 24 9 23 24 16 16 16 10 25 26 10 25 26 10 25 26 13 31 32 14 33 34 1 23 24 1 23 24 1 23 24 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 2 25 26 2 25 26 2 25 26 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 16 29 30 16 29 30 16 29 30 3 31 32 3 31 32 3 31 32 4 33 34 4 33 34 4 33 34 62.6022 -65.3764 179.0127 177.0724 -60.1004 54.5682 -71.7978 51.0294 165.6981 65.9187 -171.2541 -56.5854 62.5584 -65.4199 178.971 177.1235 -60.0474 54.62 -71.749 51.0801 165.7474 65.9683 -171.2026 -56.5352 -179.0763 -59.0957 60.9903 -179.0262 61.0412 -59.0447 -166.1635 69.6977 -42.8047 71.2535 -52.8852 -165.3877 -48.4539 -172.5927 74.9049 -59.7328 61.1714 -179.2891 63.1423 -175.9535 -56.4141 -177.9135 -57.0093 62.5301 66.1284 -53.9876 -173.9116 -56.0327 -176.1487 63.9273 -174.3379 65.546 -54.378 -166.1619 69.6979 -42.8037 71.2548 -52.8854 -165.3869 -48.4531 -172.5933 74.9051 -59.7282 61.1762 -179.2843 63.1478 -175.9479 -56.4084 -177.9084 -57.004 62.5355 66.1243 -53.9915 -173.915 -56.0368 -176.1527 63.9238 -174.3415 65.5427 -54.3808 -179.9287 -58.3151 58.4761 58.4741 -179.9124 -63.1212 -58.3172 63.2964 -179.9124 -179.8499 62.7511 -62.5702 -57.2407 -174.6397 60.039 57.5326 -59.8663 174.8123 -179.7933 -62.517 62.8043 57.5883 174.8646 -59.8141 -57.1851 60.0912 -174.5875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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 46 46 46 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= 16290 NPrTT= 79102 LenC2= 11213 LenP2D= 33413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.04D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00145 0.00211 0.00291 0.00323 0.00336 0.00379 0.00380 0.00397 0.00435 0.00738 0.00857 0.01105 0.01163 0.01416 0.03620 0.03735 0.03758 0.03769 0.04233 0.04314 0.04476 0.04514 0.04591 0.04822 0.04900 0.04948 0.05054 0.05146 0.05373 0.05395 0.05438 0.05442 0.05573 0.05613 0.05620 0.05637 0.05654 0.05718 0.05754 0.05813 0.07486 0.08033 0.08073 0.08289 0.08494 0.08584 0.10881 0.10923 0.11218 0.11327 0.11816 0.11849 0.11972 0.12040 0.13065 0.13396 0.13494 0.15507 0.15583 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16015 0.16025 0.16210 0.16295 0.16522 0.16620 0.17065 0.17403 0.17677 0.19113 0.19274 0.21899 0.21937 0.21980 0.22471 0.22951 0.23968 0.24625 0.25000 0.25018 0.26076 0.28238 0.29128 0.29220 0.29369 0.29492 0.29587 0.29637 0.30183 0.31210 0.31306 0.31481 0.31720 0.32325 0.32362 0.32372 0.32604 0.32666 0.32672 0.32683 0.32920 0.32954 0.32968 0.33037 0.33119 0.33557 0.33668 0.34016 0.34061 0.34125 0.34140 0.34154 0.34173 0.34174 0.34185 0.34290 0.34357 0.34572 0.37000 0.38994 0.39382 0.46713 0.97597 0.99933 1.00661 RFO step: Lambda=-2.02453074D-08. 1 2 3 0.00357090 0.00000660 0.00000000 0.00000290 0.00000001 0.00000001 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.55497 3.06877 3.06148 3.65789 3.55499 3.06876 3.06149 3.65790 2.80008 2.80008 2.89679 2.93366 2.92071 2.09391 2.89678 2.93367 2.92070 2.09391 2.08310 2.08231 2.08310 2.08230 2.92860 2.90225 2.09077 2.09065 2.90225 2.09065 2.09077 2.09371 2.09280 2.09280 2.09372 2.09048 2.08889 2.08743 2.09076 2.08734 2.08675 2.09048 2.08890 2.08743 2.09075 2.08734 2.08675 1.88920 1.92830 1.63550 2.07435 1.96241 1.92349 1.88918 1.92825 1.63556 2.07432 1.96233 1.92363 1.97407 1.97395 1.87952 1.96261 1.88491 1.94476 1.88922 1.90057 1.87954 1.96263 1.88491 1.94478 1.88919 1.90055 1.92776 1.79063 1.78240 2.00188 1.99201 1.94490 1.92772 1.79058 1.78244 2.00188 1.99201 1.94494 1.93512 1.92176 1.92625 1.90169 1.90360 1.87419 1.93504 1.92627 1.92177 1.90359 1.90174 1.87420 1.84188 1.91566 1.91605 1.94034 1.93654 1.91231 1.84196 1.91602 1.91566 1.93656 1.94027 1.91231 1.94172 1.95317 1.91273 1.89026 1.87989 1.88368 1.93649 1.95543 1.92050 1.88253 1.88586 1.88067 1.94176 1.95317 1.91272 1.89025 1.87988 1.88368 1.93651 1.95541 1.92048 1.88256 1.88586 1.88065 0.85644 -1.44252 2.86519 2.73241 -1.40919 0.60721 -1.60510 0.53649 2.55288 0.75280 2.89439 -1.37240 0.85721 -1.44166 2.86589 2.73148 -1.41016 0.60626 -1.60604 0.53550 2.55193 0.75187 2.89341 -1.37335 -2.96845 -0.87618 1.22675 -2.96841 1.22674 -0.87617 -2.98265 1.28779 -0.98643 1.15138 -0.86137 -3.13559 -0.94607 -2.95882 1.05015 -1.08961 1.02759 3.11656 1.07043 -3.09556 -1.00659 -3.12337 -1.00617 1.08279 1.02814 -1.07705 3.11429 -1.08402 3.09397 1.00213 3.11651 1.01132 -1.08052 -2.98303 1.28750 -0.98677 1.15096 -0.86170 -3.13597 -0.94647 -2.95914 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0.00005 -0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00000 -0.00006 0.00011 -0.00004 0.00000 0.00000 -0.00001 0.00011 -0.00007 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00006 -0.00001 0.00003 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00003 0.00000 -0.00001 0.00020 0.00021 0.00017 -0.00047 -0.00050 -0.00050 -0.00045 -0.00048 -0.00048 -0.00044 -0.00047 -0.00046 0.00021 0.00021 0.00017 -0.00048 -0.00052 -0.00051 -0.00046 -0.00050 -0.00049 -0.00045 -0.00048 -0.00047 -0.00056 -0.00064 -0.00061 -0.00059 -0.00064 -0.00067 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00005 0.00000 0.00004 0.00005 0.00011 0.00010 0.00009 0.00004 0.00003 0.00003 0.00013 0.00012 0.00011 -0.00021 -0.00024 -0.00019 -0.00016 -0.00019 -0.00014 -0.00025 -0.00027 -0.00022 0.00005 0.00008 0.00010 0.00007 0.00010 0.00012 0.00006 0.00010 0.00012 0.00008 0.00007 0.00006 0.00001 0.00001 0.00000 0.00012 0.00011 0.00010 -0.00023 -0.00026 -0.00020 -0.00017 -0.00020 -0.00014 -0.00027 -0.00030 -0.00024 0.00036 0.00033 0.00034 0.00034 0.00031 0.00032 0.00032 0.00029 0.00030 -0.00019 -0.00009 -0.00006 -0.00013 -0.00004 -0.00001 -0.00017 -0.00007 -0.00004 -0.00019 -0.00007 -0.00009 -0.00017 -0.00005 -0.00007 -0.00013 -0.00001 -0.00003 0.00007 -0.00009 0.00008 0.00023 0.00007 -0.00009 0.00008 0.00024 -0.00008 -0.00008 -0.00004 -0.00003 0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00008 -0.00003 -0.00010 0.00012 0.00008 0.00001 -0.00008 -0.00003 -0.00010 0.00012 0.00009 -0.00010 -0.00010 0.00014 -0.00013 -0.00002 0.00005 -0.00006 0.00002 0.00012 -0.00010 -0.00003 0.00004 -0.00006 0.00003 -0.00012 -0.00007 -0.00005 0.00000 0.00013 0.00007 -0.00011 -0.00006 -0.00006 0.00000 0.00012 0.00006 -0.00003 0.00007 -0.00006 0.00005 -0.00004 0.00001 -0.00003 -0.00006 0.00007 -0.00004 0.00005 0.00001 0.00004 0.00002 0.00011 -0.00008 -0.00004 -0.00004 0.00003 0.00011 0.00002 -0.00004 -0.00008 -0.00004 0.00012 -0.00011 -0.00005 0.00000 -0.00003 0.00007 -0.00005 0.00002 0.00006 0.00003 -0.00002 -0.00004 0.00012 -0.00010 -0.00005 0.00000 -0.00003 0.00006 -0.00004 0.00003 0.00005 0.00003 -0.00002 -0.00005 0.00124 0.00142 0.00136 -0.00134 -0.00143 -0.00140 -0.00131 -0.00141 -0.00138 -0.00126 -0.00136 -0.00133 0.00128 0.00146 0.00139 -0.00138 -0.00146 -0.00143 -0.00135 -0.00144 -0.00141 -0.00129 -0.00138 -0.00135 -0.00194 -0.00200 -0.00197 -0.00200 -0.00203 -0.00206 0.00072 0.00088 0.00065 0.00065 0.00081 0.00058 0.00071 0.00088 0.00065 0.00077 0.00079 0.00077 0.00073 0.00075 0.00073 0.00075 0.00077 0.00075 0.00051 0.00049 0.00049 0.00039 0.00037 0.00037 0.00041 0.00040 0.00039 0.00091 0.00105 0.00084 0.00084 0.00098 0.00077 0.00089 0.00103 0.00082 0.00072 0.00074 0.00072 0.00071 0.00072 0.00070 0.00072 0.00074 0.00072 0.00044 0.00041 0.00042 0.00033 0.00030 0.00030 0.00036 0.00033 0.00034 -0.00050 -0.00061 -0.00058 -0.00058 -0.00069 -0.00067 -0.00061 -0.00072 -0.00069 -0.00094 -0.00095 -0.00081 -0.00084 -0.00085 -0.00071 -0.00082 -0.00083 -0.00069 -0.00095 -0.00082 -0.00096 -0.00084 -0.00071 -0.00084 -0.00085 -0.00072 -0.00086 3.55504 3.06868 3.06156 3.65812 3.55506 3.06867 3.06157 3.65814 2.80000 2.80000 2.89674 2.93363 2.92072 2.09392 2.89674 2.93363 2.92072 2.09392 2.08310 2.08230 2.08310 2.08230 2.92864 2.90226 2.09077 2.09064 2.90225 2.09064 2.09077 2.09370 2.09282 2.09282 2.09371 2.09048 2.08888 2.08743 2.09078 2.08736 2.08674 2.09049 2.08888 2.08743 2.09077 2.08735 2.08674 1.88921 1.92822 1.63547 2.07425 1.96253 1.92358 1.88919 1.92817 1.63552 2.07422 1.96245 1.92372 1.97397 1.97386 1.87966 1.96248 1.88489 1.94481 1.88917 1.90060 1.87966 1.96253 1.88488 1.94482 1.88913 1.90058 1.92764 1.79057 1.78235 2.00188 1.99214 1.94497 1.92762 1.79053 1.78238 2.00188 1.99213 1.94500 1.93509 1.92183 1.92619 1.90173 1.90356 1.87420 1.93501 1.92621 1.92184 1.90355 1.90179 1.87421 1.84192 1.91568 1.91616 1.94025 1.93650 1.91227 1.84200 1.91613 1.91568 1.93652 1.94019 1.91227 1.94184 1.95306 1.91268 1.89026 1.87986 1.88375 1.93644 1.95545 1.92055 1.88256 1.88584 1.88063 1.94188 1.95306 1.91266 1.89025 1.87985 1.88374 1.93648 1.95544 1.92053 1.88259 1.88584 1.88060 0.85769 -1.44110 2.86655 2.73107 -1.41062 0.60580 -1.60641 0.53508 2.55150 0.75154 2.89303 -1.37373 0.85849 -1.44020 2.86728 2.73010 -1.41163 0.60483 -1.60739 0.53406 2.55052 0.75057 2.89203 -1.37470 -2.97039 -0.87818 1.22479 -2.97041 1.22471 -0.87823 -2.98193 1.28867 -0.98578 1.15202 -0.86056 -3.13500 -0.94536 -2.95794 1.05080 -1.08884 1.02838 3.11732 1.07116 -3.09481 -1.00586 -3.12262 -1.00540 1.08354 1.02865 -1.07655 3.11478 -1.08364 3.09435 1.00250 3.11692 1.01172 -1.08013 -2.98212 1.28855 -0.98593 1.15180 -0.86072 -3.13520 -0.94558 -2.95810 1.05060 -1.08893 1.02830 3.11723 1.07114 -3.09482 -1.00589 -3.12268 -1.00545 1.08348 1.02819 -1.07707 3.11433 -1.08414 3.09379 1.00200 3.11648 1.01122 -1.08057 3.13860 -1.03351 1.03262 1.03265 -3.13945 -1.07332 -1.03345 1.07763 -3.13942 -3.11162 1.09563 -1.03710 -0.99380 -3.06974 1.08072 1.04712 -1.02883 3.12164 -3.11162 -1.03708 1.09561 1.04715 3.12169 -1.02880 -0.99380 1.08074 -3.06975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.015498 0.003571 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.061983e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 6 11 4 7 8 12 15 16 11 17 18 21 12 19 20 22 23 24 25 26 14 15 27 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.8812 1.6239 1.6201 1.9357 1.8812 1.6239 1.6201 1.9357 1.4817 1.4817 1.5329 1.5524 1.5456 1.108 1.5329 1.5524 1.5456 1.1081 1.1023 1.1019 1.1023 1.1019 1.5497 1.5358 1.1064 1.1063 1.5358 1.1063 1.1064 1.1079 1.1075 1.1075 1.1079 1.1062 1.1054 1.1046 1.1064 1.1046 1.1043 1.1062 1.1054 1.1046 1.1064 1.1046 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 3 5 5 6 4 4 4 7 7 8 1 2 11 11 11 17 17 18 12 12 12 19 19 20 1 1 1 9 9 23 2 2 2 10 10 25 14 14 14 15 15 27 13 13 13 16 16 29 3 3 3 13 13 31 4 4 4 14 14 33 9 9 9 35 35 36 9 9 9 38 38 39 10 10 10 41 41 42 10 10 10 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 13 13 13 14 14 14 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 19 19 19 19 19 19 20 20 20 20 20 20 5 6 11 6 11 11 7 8 12 8 12 12 15 16 17 18 21 18 21 21 19 20 22 20 22 22 9 23 24 23 24 24 10 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 108.2433 110.4833 93.7073 118.8516 112.438 110.2081 108.2423 110.4806 93.7104 118.8498 112.4333 110.216 113.106 113.0992 107.6885 112.4492 107.9975 111.4268 108.2445 108.8949 107.6898 112.4505 107.9973 111.4275 108.2427 108.8937 110.4523 102.5958 102.1237 114.6993 114.1337 111.4347 110.4504 102.5928 102.1264 114.6993 114.1336 111.4368 110.8741 110.1088 110.3661 108.9586 109.0684 107.383 110.8697 110.367 110.1094 109.0675 108.9619 107.3836 105.5318 109.7592 109.7814 111.1731 110.9556 109.5671 105.5368 109.7796 109.759 110.9566 111.1692 109.567 111.2526 111.9083 109.5916 108.3037 107.7099 107.927 110.9525 112.038 110.0364 107.861 108.052 107.7543 111.2546 111.9082 109.5906 108.3033 107.7095 107.9269 110.9541 112.0369 110.0356 107.8627 108.052 107.7531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 5 6 11 3 3 3 5 5 5 6 6 6 7 8 12 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 17 17 17 18 18 18 21 21 21 11 11 11 18 18 18 21 21 21 11 11 11 17 17 17 21 21 21 19 19 19 20 20 20 22 22 22 12 12 12 20 20 20 22 22 22 12 12 12 19 19 19 22 22 22 15 15 15 27 27 27 28 28 28 14 14 14 27 27 27 28 28 28 13 13 13 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 11 11 11 11 11 11 11 11 11 4 4 4 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 9 23 24 9 23 24 9 23 24 16 16 16 10 25 26 10 25 26 10 25 26 13 31 32 14 33 34 1 23 24 1 23 24 1 23 24 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 2 25 26 2 25 26 2 25 26 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 16 29 30 16 29 30 16 29 30 3 31 32 3 31 32 3 31 32 4 33 34 4 33 34 4 33 49.0705 -82.6504 164.1633 156.5557 -80.7404 34.7903 -91.9653 30.7386 146.2694 43.1325 165.8363 -78.6329 49.1146 -82.6009 164.2033 156.5022 -80.7965 34.7364 -92.0195 30.6818 146.2147 43.0788 165.7801 -78.687 -170.0799 -50.2012 70.2878 -170.0776 70.2869 -50.2008 -170.8933 73.7847 -56.5183 65.9691 -49.3529 -179.6559 -54.2059 -169.5279 60.1692 -62.4299 58.8766 178.5655 61.3311 -177.3625 -57.6735 -178.956 -57.6495 62.0394 58.9081 -61.7102 178.4358 -62.1101 177.2716 57.4176 178.5629 57.9445 -61.9095 -170.9147 73.7682 -56.5377 65.9451 -49.3719 -179.6778 -54.2289 -169.546 60.1481 -62.4325 58.8748 178.5628 61.3313 -177.3614 -57.6734 -178.958 -57.6507 62.0373 58.886 -61.7348 178.4141 -62.1352 177.244 57.3929 178.5404 57.9196 -61.9316 179.857 -59.1808 59.1984 59.2001 -179.8377 -61.4585 -59.1774 61.7848 -179.836 -178.2285 62.829 -59.3748 -56.8923 -175.8348 61.9614 60.0423 -58.9001 178.896 -178.2279 -59.3728 62.8289 60.0452 178.9003 -58.898 -56.8916 61.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2547999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1s9;s2s10;;s13;s3s13;s4s14;s9;s9;s10;s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.091839 0.000000 1.690969 7.531876 0.000000 7.531875 1.690972 6.042605 0.000000 1.441294 9.346897 2.511608 7.757785 0.000000 1.439763 9.395858 2.514190 7.799880 2.483164 0.000000 9.346349 1.441301 7.757136 2.511575 9.489892 9.855056 0.000000 9.396410 1.439756 7.800532 2.514222 9.856100 9.585744 2.483164 0.000000 2.720586 11.518140 4.004944 10.047540 3.298164 3.226897 11.667473 11.712869 0.000000 11.518170 2.720623 10.047587 4.004986 11.667817 11.712569 3.297793 3.227369 14.052514 0.000000 1.740104 10.018705 2.572446 8.585645 2.656055 2.642620 10.151076 10.207668 1.544406 12.586809 0.000000 10.018668 1.740106 8.585615 2.572439 10.151551 10.207111 2.656105 2.642586 12.586738 1.544408 11.141889 0.000000 3.953884 5.183363 2.349072 3.729232 4.421085 4.451652 5.462124 5.502419 6.340016 7.727221 4.859894 6.294729 0.000000 5.183360 3.953879 3.729234 2.349071 5.462564 5.501974 4.420466 4.452260 7.727176 6.340053 6.294753 4.859861 1.528890 0.000000 2.674582 6.456599 1.444366 4.866197 3.080856 3.109626 6.798720 6.838994 5.293303 8.844625 3.955000 7.344425 1.529259 2.517860 0.000000 6.456601 2.674586 4.866198 1.444365 6.799278 6.838439 3.080420 3.110062 8.844591 5.293356 7.344459 3.954986 2.517859 1.529259 3.875434 0.000000 4.069352 12.396944 5.064365 11.022104 4.754915 4.514943 12.498574 12.480009 1.533693 15.008386 2.518715 13.589021 7.297214 8.763698 6.453875 9.733508 0.000000 3.265679 12.071612 4.660597 10.569848 3.148623 3.998611 12.117896 12.430386 1.530413 14.547417 2.534736 13.062439 6.945415 8.252126 5.810862 9.429015 2.518388 0.000000 12.397199 4.069373 11.022374 5.064469 12.499144 12.479946 4.754672 4.515212 15.008556 1.533698 13.589293 2.518713 8.763901 7.297440 9.733756 6.454035 16.040631 15.476296 0.000000 12.070504 3.265756 10.568779 4.660253 12.116982 12.429013 3.148215 3.999382 14.546492 1.530413 13.061469 2.534752 8.251332 6.944490 9.427979 5.810311 15.475270 14.947286 2.518392 0.000000 2.819149 11.744432 4.268448 10.222615 3.514896 2.793955 12.022638 11.896284 1.122694 14.209601 2.179868 12.724702 6.587288 7.890076 5.417809 9.090474 2.160518 2.171477 15.084861 14.808216 0.000000 11.745250 2.819191 10.223442 4.268793 12.023718 11.896852 3.514272 2.794606 14.210265 1.122691 12.725504 2.179869 7.890726 6.588008 9.091257 5.418318 15.085325 14.809764 2.160514 2.171474 14.359257 0.000000 2.386278 9.897070 2.779794 8.540234 2.907688 3.580527 9.872240 10.150736 2.181883 12.506624 1.112169 11.094863 4.856176 6.322924 4.162429 7.250754 2.837633 2.719686 13.583247 12.855628 3.099299 12.664189 0.000000 2.377563 9.844190 2.718200 8.486253 3.577629 2.917683 10.033986 9.879082 2.183930 12.453440 1.112610 11.050457 4.796346 6.270888 4.116603 7.192092 2.625605 3.480888 13.492114 12.979444 2.611657 12.494569 1.744607 0.000000 9.896020 2.386277 8.539194 2.779281 9.871737 10.149089 2.908069 3.580445 12.505741 2.181890 11.093957 1.112169 6.322085 4.855139 7.249704 4.161776 13.582220 12.855822 2.837636 2.719713 12.662579 3.099302 11.014575 11.113778 0.000000 9.845073 2.377552 8.487141 2.718646 10.035473 9.879396 3.577742 2.917279 12.454085 2.183920 11.051271 1.112612 6.271599 4.797233 7.192984 4.117164 13.492497 12.981108 2.625576 3.480891 12.494466 2.611645 11.115492 10.939728 1.744604 0.000000 4.182390 5.362754 2.557961 4.067669 4.955981 4.519335 5.740218 5.388310 6.334692 7.963075 4.840430 6.604217 1.109372 2.187052 2.165240 2.769390 7.126279 7.158338 9.040803 8.566956 6.545036 7.971686 4.915439 4.523651 6.807613 6.532275 0.000000 4.174189 5.355206 2.560564 4.069098 4.485469 4.974124 5.337586 5.773504 6.338774 7.965257 4.827570 6.594418 1.109320 2.187022 2.165341 2.768133 7.211068 6.828181 9.107236 8.291543 6.767143 8.153505 4.570120 4.831097 6.562781 6.749027 1.764264 0.000000 5.355109 4.174290 4.068786 2.561057 5.337925 5.773190 4.484704 4.974774 7.965243 6.338751 6.594233 4.827798 2.187016 1.109315 2.768112 2.165359 9.107002 8.292361 7.211391 6.826868 8.153107 6.767734 6.563135 6.748119 4.569338 4.832584 3.112878 2.565199 0.000000 5.362835 4.182271 4.067984 2.557470 5.740517 5.387955 4.955314 4.520079 7.962984 6.334772 6.604431 4.840121 2.187056 1.109377 2.769409 2.165223 9.040681 8.567424 7.126467 7.157479 7.970950 6.546053 6.808607 6.532042 4.913815 4.524229 2.564098 3.112889 1.764263 0.000000 2.882451 6.678121 2.080494 5.058892 2.732293 3.489698 6.913455 7.270003 5.522971 8.940339 4.304718 7.420439 2.202341 2.823069 1.106678 4.234712 6.803620 5.749385 9.772455 9.431784 5.691319 9.316335 4.403574 4.715620 7.159165 7.318540 3.105225 2.536177 2.617287 3.173480 0.000000 2.896522 6.682887 2.079113 5.056027 3.471592 2.781435 7.237116 6.957326 5.520367 8.936457 4.321906 7.427455 2.202261 2.821580 1.106547 4.234476 6.713342 6.151317 9.706526 9.680443 5.419043 9.151014 4.773809 4.392562 7.388956 7.110783 2.537095 3.105273 3.169196 2.616964 1.818353 0.000000 6.682553 2.896902 5.055812 2.079072 7.237327 6.956424 3.471575 2.782337 8.935857 5.521143 7.427111 4.322284 2.821159 2.202266 4.234199 1.106545 9.705706 9.680887 6.714135 6.151703 9.149574 5.420349 7.389746 7.109540 4.773536 4.393221 2.616460 3.168577 3.105315 2.537413 4.826116 4.471320 0.000000 6.678461 2.882084 5.059108 2.080534 6.914360 7.269800 2.731404 3.489712 8.940883 5.522318 7.420858 4.304328 2.823488 2.202335 4.234989 1.106679 9.772767 9.433536 6.803127 5.748080 9.316161 5.690943 7.160589 7.317903 4.402822 4.715845 3.174098 2.617794 2.535860 3.105181 4.470127 4.826602 1.818352 0.000000 4.467364 12.357050 5.235350 11.054837 5.033190 5.177032 12.337201 12.467705 2.193651 15.010051 2.783213 13.624441 7.354856 8.856124 6.662819 9.719619 1.095603 2.815702 16.111999 15.377400 3.095131 15.086841 2.658514 2.903575 13.607770 13.616597 7.205140 7.106281 9.180616 9.257787 6.976625 7.082844 9.709666 9.637484 0.000000 4.315896 12.246423 5.120063 10.916996 5.266639 4.546697 12.421733 12.204842 2.190952 14.867104 2.791588 13.476956 7.241564 8.711299 6.502925 9.611679 1.095501 3.483591 15.907031 15.398184 2.492393 14.867110 3.258353 2.446942 13.558047 13.343014 6.909594 7.239427 9.178979 8.921679 7.016834 6.667781 9.462345 9.716114 1.768511 0.000000 4.882863 13.447750 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AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1s9;s2s10;;s13;s3s13;s4s14;s9;s9;s10;s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.428469 0.000000 1.881211 7.751313 0.000000 7.751558 1.881220 6.165990 0.000000 1.623922 9.510757 2.844080 7.826572 0.000000 1.620068 10.135495 2.880375 8.378650 2.792982 0.000000 9.510710 1.623917 7.826447 2.844066 9.502036 10.441118 0.000000 10.134813 1.620073 8.377675 2.880339 10.440557 10.688386 2.792956 0.000000 2.858374 11.855680 4.154263 10.310193 3.744175 3.220836 11.766667 12.460271 0.000000 11.856100 2.858344 10.310153 4.154072 11.767381 12.461278 3.744606 3.220553 14.440930 0.000000 1.935672 10.377502 2.785083 8.878326 2.963697 2.921975 10.245457 11.013479 1.532913 12.992689 0.000000 10.378275 1.935677 8.878687 2.785165 10.246320 11.014994 2.963618 2.922122 12.993038 1.532910 11.553923 0.000000 4.141387 5.349242 2.402702 3.800217 4.567569 4.958278 5.511882 6.024672 6.533376 7.937140 5.095762 6.534186 0.000000 5.349405 4.141381 3.800205 2.402779 5.511842 6.025489 4.567611 4.957890 7.937216 6.533407 6.533895 5.096122 1.549748 0.000000 2.814658 6.652772 1.481741 4.942974 3.210800 3.579110 6.881730 7.380905 5.479499 9.059664 4.165436 7.598202 1.535805 2.540975 0.000000 6.652776 2.814557 4.942822 1.481740 6.881717 7.381445 3.211022 3.578460 9.059469 5.479324 7.597653 4.165579 2.540906 1.535803 3.902360 0.000000 4.238139 12.664684 5.180475 11.244568 5.138699 4.641798 12.461454 13.196079 1.552427 15.353556 2.491181 13.945668 7.449242 8.938643 6.611859 9.903967 0.000000 3.325193 12.553956 4.961443 10.954590 3.556565 3.730311 12.432382 13.305694 1.545571 15.025164 2.558918 13.533610 7.287322 8.570888 6.083279 9.796965 2.559662 0.000000 12.665578 4.238175 11.244901 5.180432 12.462587 13.197682 5.138854 4.641911 15.354072 1.552430 13.945792 2.491200 8.938836 7.449503 9.904500 6.611851 16.362606 15.840052 0.000000 12.554828 3.324875 10.954951 4.961417 12.433799 13.307006 3.557082 3.729007 15.025375 1.545567 13.533582 2.558930 8.571184 7.287714 9.797589 6.083341 15.839673 15.617614 2.559672 0.000000 2.945352 11.997378 4.268638 10.393782 4.071334 2.720179 12.051847 12.507578 1.108049 14.544585 2.151096 13.110907 6.655607 8.016867 5.536076 9.182934 2.171377 2.173876 15.427092 15.221989 0.000000 11.996855 2.945518 10.392886 4.268075 12.051605 12.507540 4.072209 2.720203 14.543809 1.108050 13.109733 2.151091 8.016062 6.654975 9.182301 5.535406 15.425829 15.221035 2.171356 2.173857 14.584674 0.000000 2.427461 10.230593 3.051390 8.809172 2.907139 3.758251 9.942415 10.982442 2.230944 12.843167 1.102328 11.397318 5.118357 6.526840 4.311720 7.525320 2.905262 2.802736 13.809000 13.284832 3.105724 13.036925 0.000000 2.420116 9.959952 2.569294 8.533144 3.724271 3.203350 9.854071 10.461817 2.223801 12.651475 1.101909 11.263387 4.743043 6.254727 4.049558 7.185459 2.754173 3.542338 13.680667 13.178408 2.544969 12.690543 1.821293 0.000000 10.232470 2.427422 8.810593 3.052074 9.944416 10.985093 2.906698 3.758223 12.844420 2.230942 11.398319 1.102328 6.528105 5.119622 7.526895 4.312626 13.809769 13.285705 2.905145 2.802885 13.038976 3.105739 11.150131 11.192368 0.000000 9.960260 2.420160 8.533043 2.569015 9.854289 10.462995 3.724011 3.204017 12.651558 2.223795 11.263025 1.101907 6.254540 4.742913 7.185519 4.049281 13.680323 13.178209 2.754346 3.542344 12.691464 2.544827 11.190983 10.991072 1.821313 0.000000 4.436943 5.529095 2.598940 4.113817 5.194617 5.050576 5.785981 5.912172 6.581366 8.195104 5.189797 6.891311 1.106389 2.191987 2.164920 2.783646 7.375105 7.532898 9.277335 8.838456 6.601070 8.128993 5.366022 4.620942 7.038607 6.602590 0.000000 4.336461 5.453272 2.627369 4.137071 4.625483 5.434168 5.283811 6.246543 6.488613 8.127666 4.976300 6.738730 1.106323 2.195231 2.166293 2.787399 7.272421 7.213751 9.203687 8.574328 6.785884 8.286269 4.782284 4.648328 6.611203 6.628904 1.783093 0.000000 5.453578 4.336501 4.137134 2.627474 5.283913 6.247651 4.625278 5.433959 8.127578 6.489133 6.738403 4.976964 2.195242 1.106322 2.787526 2.166279 9.203330 8.573820 7.273202 7.214729 8.286863 6.785747 6.609913 6.629087 4.783864 4.648438 3.109692 2.552596 0.000000 5.529322 4.437071 4.113855 2.599082 5.785781 5.913172 5.194763 5.050543 8.195598 6.581153 6.891280 5.190050 2.191995 1.106390 2.783727 2.164962 9.277584 8.838682 7.375114 7.532992 8.130225 6.600153 7.037618 6.602965 5.367141 4.620776 2.542804 3.109691 1.783099 0.000000 2.916018 6.839461 2.129108 5.123768 2.706091 3.877841 6.970206 7.771754 5.660010 9.102685 4.384535 7.592970 2.194407 2.826466 1.107946 4.242246 6.874223 5.993802 9.852363 9.811441 5.837156 9.352964 4.336601 4.521491 7.373291 7.202759 3.096402 2.514523 2.619088 3.180937 0.000000 3.097817 6.873663 2.129022 5.072566 3.621481 3.338220 7.343374 7.477421 5.808379 9.128373 4.670022 7.694374 2.191291 2.794862 1.107460 4.218229 7.028448 6.414459 9.882049 10.015447 5.658092 9.177680 5.019631 4.537244 7.728344 7.137874 2.529287 3.095896 3.138020 2.579690 1.809941 0.000000 6.873549 3.097657 5.072345 2.129000 7.343257 7.477703 3.621954 3.337301 9.128306 5.807683 7.693846 4.669847 2.794776 2.191303 4.218190 1.107461 9.881643 10.015002 7.027932 6.413853 9.178475 5.656885 7.726805 7.137782 5.020188 4.536785 2.579575 3.137856 3.095896 2.529366 4.797042 4.431493 0.000000 6.839304 2.915867 5.123485 2.129106 6.970211 7.772059 2.706277 3.876967 9.102002 5.660249 7.592088 4.384887 2.826322 2.194357 4.242139 1.107947 9.851310 9.810229 6.874586 5.994354 9.353106 5.836986 7.371380 7.202426 4.337664 4.521363 3.180814 2.618860 2.514435 3.096399 4.454736 4.796983 1.809941 0.000000 4.623029 12.691115 5.451612 11.349128 5.285066 5.332378 12.349063 13.299673 2.208798 15.394926 2.766673 13.988457 7.601844 9.091922 6.860902 9.990043 1.106233 2.837283 16.429814 15.785301 3.103454 15.522745 2.744080 3.111662 13.784432 13.800256 7.611012 7.267612 9.286301 9.550256 7.021833 7.425144 10.028942 9.815985 0.000000 4.501859 12.380744 5.104935 11.025801 5.642092 4.822045 12.203512 12.790706 2.216421 15.121738 2.746694 13.761399 7.259858 8.784669 6.579234 9.643598 1.105395 3.531013 16.191859 15.597567 2.519627 15.124111 3.287514 2.548384 13.698702 13.508711 7.028964 7.106892 9.174469 9.106690 7.005658 6.971450 9.503631 9.612053 1.792684 0.000000 5.032455 13.717985 6.146425 12.263881 5.872430 5.200012 13.546450 14.233900 2.186375 16.388654 3.458315 14.972976 8.463803 9.934670 7.551099 10.942008 1.104621 2.781913 17.372668 16.905175 2.512990 16.452516 3.903947 3.774842 14.842025 14.675130 8.378758 8.334609 10.190067 10.219197 7.793889 7.885323 10.910445 10.922221 1.785323 1.787114 0.000000 3.752692 12.561107 5.221255 11.034912 3.674381 4.516598 12.303672 13.398349 2.199052 15.038677 2.818939 13.545355 7.422029 8.700524 6.316719 9.864774 2.837384 1.106381 15.872531 15.538137 3.101994 15.295843 2.617447 3.843537 13.222068 13.266708 7.756439 7.191745 8.620981 9.091987 6.109480 6.808154 10.151431 9.758218 2.667013 3.862330 3.164081 0.000000 2.906798 12.191090 4.722648 10.518280 2.871387 3.192073 12.157703 12.989896 2.211342 14.549777 2.856500 13.041309 6.977813 8.136850 5.642055 9.459742 3.532578 1.104575 15.278968 15.213498 2.526868 14.769128 3.134983 3.879707 12.783059 12.628107 7.316517 7.008952 8.065082 8.329351 5.448808 5.873812 9.746136 9.545053 3.865027 4.396125 3.792675 1.787124 0.000000 4.299001 13.618244 5.966924 12.002077 4.560759 4.415374 13.520915 14.337774 2.185789 16.084724 3.509745 14.593538 8.324866 9.609137 7.097904 10.847977 2.784815 1.104258 16.885578 16.699589 2.522287 16.263927 3.828713 4.383912 14.359170 14.212629 8.520648 8.285311 9.629738 9.827547 7.035186 7.349759 11.033683 10.886883 3.158877 3.796534 2.550088 1.789035 1.784195 0.000000 12.692964 4.623006 11.350312 5.451932 12.351185 13.302312 5.284914 5.332365 15.396252 2.208828 13.989433 2.766750 9.092822 7.602745 9.991394 6.861362 16.430599 15.786481 1.106236 2.837329 15.524804 3.103458 13.784508 13.801444 2.743993 3.111980 9.550704 9.287332 7.269050 7.611691 9.817876 10.030193 7.425096 7.022593 16.447900 16.327662 17.440567 15.762255 15.202603 16.839365 0.000000 12.381288 4.502042 11.025829 5.104783 12.204109 12.792053 5.642215 4.822724 15.122087 2.216422 13.761282 2.746702 8.784584 7.259842 9.643797 6.579060 16.191747 15.597787 1.105396 3.531018 15.125220 2.519607 13.697666 13.508835 3.287325 2.548559 9.106242 9.174523 7.107307 7.028731 9.612693 9.503732 6.970883 7.005803 16.326767 16.028707 17.171531 15.698152 14.988732 16.617522 1.792682 0.000000 13.718635 5.032455 12.263953 6.146251 13.547455 14.235160 5.872779 5.199906 16.388925 2.186367 14.972857 3.458322 9.934639 8.463874 10.942312 7.550920 17.372396 16.905372 1.104622 2.781912 16.453504 2.512937 14.841068 14.675179 3.903866 3.774958 10.218643 10.190264 8.335283 8.378510 10.923124 10.910563 7.884538 7.794173 17.439535 17.171328 18.388225 16.939796 16.356760 17.951648 1.785321 1.787113 0.000000 12.562561 3.751956 11.035752 5.221269 12.305727 13.400328 3.673965 4.515051 15.039294 2.199068 13.545782 2.818809 8.701165 7.422715 9.865858 6.316897 15.872518 15.538534 2.837624 1.106379 15.297199 3.101989 13.221642 13.267355 2.617409 3.843537 9.092098 8.621789 7.193041 7.756876 9.759914 10.152376 6.807677 6.110048 15.761433 15.698300 16.939936 15.395920 15.118778 16.629682 2.667321 3.862522 3.164411 0.000000 12.191886 2.906569 10.518622 4.722742 12.159136 12.990993 2.872607 3.190162 14.549873 2.211322 13.041206 2.856690 8.137198 6.978286 9.460376 5.642227 15.278462 15.213369 3.532565 1.104573 14.769958 2.526670 12.782144 12.628228 3.135526 3.879756 8.329144 8.065674 7.010027 7.316659 9.546288 9.746561 5.873236 5.449550 15.201302 14.988395 16.356413 15.118246 14.879549 16.297230 3.865170 4.396098 3.792538 1.787139 0.000000 13.618963 4.298891 12.002294 5.966866 13.522220 14.338869 4.561590 4.414330 16.084826 2.185774 14.593397 3.509740 9.609321 8.325148 10.848458 7.097925 16.885091 16.699513 2.784618 1.104258 16.264752 2.522399 14.358222 14.212688 3.828732 4.383897 9.827179 9.630187 8.286200 8.520580 10.887982 11.033937 7.349092 7.035761 16.838097 16.617172 17.951345 16.629230 16.297288 17.779141 3.158599 3.796383 2.549862 1.789032 1.784180 0.000000 0.9101216 0.0533285 0.0522499 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= 240 240 242 243 243 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 79102 LenC2= 10912 LenP2D= 32376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.50D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 239 239 240 240 241 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1717.49040447553 -1717.59048187516 -0.100077399638 -1718.28824485535 -0.697762980189 -1718.25057864926 0.037666206096 -1718.51722326194 -0.266644612683 -1718.55095374314 -0.033730481205 -1718.55404308211 -0.003089338969 -1718.55416755051 -0.000124468399 -1718.55417201570 -0.000004465188 -1718.55417225370 -0.000000237994 -1718.55417089762 0.000001356073 -1718.55417276156 -0.000001863939 -1718.55417277591 -0.000000014346 -1718.55417278941 -0.000000013501 -1718.55417279054 -0.000000001126 -1718.55417279068 -0.000000000141 -1718.55417279072 -0.000000000047 -1718.55417279 17 1.715266533706e+03 -7.898043063763e+03 2.538807437107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13310033e-05 1.61336221e-04 7.21387798e-02 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 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020806649 0.121259821 0.001643295 -0.020813222 -0.121251306 0.002219905 0.027862960 0.048312459 -0.000899113 -0.027861815 -0.048314285 -0.000667312 -0.011344275 -0.099182574 0.166727080 -0.020967161 -0.098951874 -0.168194042 0.011380594 0.099965265 0.166243871 0.020932949 0.098158779 -0.168671225 -0.003782992 -0.008455192 -0.006587792 0.003788199 0.008422809 -0.006621294 -0.041933070 0.068731949 -0.001506129 0.041932156 -0.068736450 -0.001191703 -0.003716719 0.002174384 -0.000073988 0.003715951 -0.002174230 -0.000071316 0.009541365 -0.003814699 0.000009719 -0.009541862 0.003814293 -0.000002008 -0.000422694 0.001810915 -0.003789683 -0.001310329 -0.010813547 0.006119424 0.000422153 -0.001822069 -0.003780839 0.001305173 0.010841945 0.006075098 0.001985073 0.004867820 0.005425095 -0.001985210 -0.004840607 0.005443459 0.004118865 -0.011310873 0.000426449 0.004733132 -0.012238531 -0.000514929 -0.004112746 0.011309334 0.000377628 -0.004737780 0.012239103 -0.000567902 -0.000165059 -0.003035480 -0.000343478 -0.000205020 -0.003015286 0.000399435 0.000208739 0.003016816 0.000384024 0.000161551 0.003033591 -0.000359637 0.004027055 -0.002027348 -0.000377610 0.004174623 -0.002128623 0.000397107 -0.004174584 0.002132843 0.000389629 -0.004027270 0.002023143 -0.000384449 0.001929964 0.004246729 0.005956923 0.002037844 0.002528435 -0.006403375 -0.004317095 -0.002902214 0.000549143 0.000798675 0.007011953 0.003524924 0.001296604 -0.001450988 -0.000490274 -0.005880734 -0.000686533 -0.001994989 -0.001932832 -0.004218794 0.005973565 -0.002033838 -0.002555700 -0.006393846 0.004316272 0.002903955 0.000539614 -0.000802870 -0.006997749 0.003557836 -0.001291178 0.001443518 -0.000498977 0.005883808 0.000675091 -0.001997311 0.168671225 0.038471426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1718.71647602254 -1718.71649782022 -0.000021797677 -1718.71649755229 0.000000267931 -1718.71649788724 -0.000000334950 -1718.71649799266 -0.000000105425 -1718.71649799804 -0.000000005378 -1718.71649799986 -0.000000001823 -1718.71649799996 -0.000000000092 -1718.71649799991 0.000000000043 -1718.71649800 9 1.712121951419e+03 -7.712649117799e+03 2.449054680485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.303163 -88.303162 -18.801314 -18.801313 -18.779258 -18.779253 -18.779067 -18.779063 -9.965882 -9.965879 -9.956795 -9.956785 -9.937376 -9.937372 -9.914650 -9.914570 -9.907871 -9.907866 -9.896547 -9.896544 -7.894346 -7.894344 -5.914147 -5.914145 -5.913051 -5.913050 -5.911087 -5.911086 -0.991831 -0.991806 -0.917463 -0.916905 -0.890985 -0.890981 -0.770170 -0.769920 -0.736851 -0.697337 -0.688066 -0.652494 -0.634102 -0.634086 -0.604292 -0.587950 -0.556554 -0.541550 -0.531600 -0.531157 -0.477846 -0.468052 -0.458668 -0.457799 -0.452693 -0.438038 -0.436584 -0.421018 -0.417417 -0.413562 -0.405285 -0.402455 -0.395355 -0.386043 -0.382262 -0.364249 -0.363400 -0.360481 -0.352601 -0.351588 -0.350326 -0.341772 -0.336361 -0.324868 -0.323100 -0.318614 -0.317553 -0.316770 -0.309138 -0.309067 -0.306338 -0.267178 -0.262384 -0.259908 -0.258395 -0.253778 -0.251554 -0.251546 -0.250741 -0.237828 -0.236850 -0.120537 -0.114820 -0.063671 -0.062385 -0.011614 -0.009672 0.014399 0.014505 0.049992 0.067744 0.077366 0.078516 0.083697 0.092026 0.095792 0.099218 0.099894 0.102204 0.109613 0.110985 0.122411 0.127248 0.130613 0.138382 0.140649 0.140970 0.150593 0.151184 0.157134 0.162479 0.162652 0.168701 0.174772 0.174876 0.178543 0.182160 0.182271 0.195910 0.200027 0.201013 0.205987 0.206388 0.209411 0.222769 0.228809 0.240624 0.244536 0.248383 0.260652 0.261687 0.279651 0.280418 0.286294 0.286768 0.295936 0.295974 0.299716 0.305363 0.313104 0.313181 0.324808 0.325121 0.328996 0.338455 0.341346 0.360931 0.372581 0.373833 0.381142 0.381789 0.396077 0.399018 0.411843 0.422042 0.428874 0.441290 0.453161 0.456681 0.458827 0.468532 0.477536 0.525853 0.530353 0.547236 0.576365 0.609051 0.609770 0.650698 0.654041 0.656652 0.682014 0.699347 0.721539 0.732824 0.734016 0.736866 0.749140 0.755300 0.767021 0.782845 0.788605 0.795725 0.821438 0.835142 0.837158 0.853278 0.877473 0.892345 0.903846 0.932935 0.936545 0.944460 0.945287 0.946272 0.966660 0.967950 0.976542 0.981261 0.983332 1.016023 1.030389 1.034690 1.038219 1.068364 1.072636 1.073683 1.087775 1.110114 1.110621 1.123852 1.124041 1.138150 1.140621 1.145167 1.146964 1.151798 1.161143 1.195995 1.199428 1.222903 1.244637 1.244998 1.302893 1.307380 1.361249 1.368836 1.396219 1.438543 1.457158 1.679884 1.681401 5.066833 5.074308 5.078189 5.082717 5.195314 5.207103 7.268433 7.278653 22.455978 22.457720 22.460986 22.544598 22.578537 22.578736 22.606649 22.616399 22.616499 22.632947 22.633299 22.641879 41.401197 41.401549 41.407178 41.411239 41.480781 41.488887 191.492158 191.506089 121.098194 121.098201 29.118416 29.118550 29.118909 29.118909 29.118773 29.118773 15.954619 15.954619 15.958494 15.959581 15.959709 15.959709 15.958210 15.956971 15.957093 15.957093 15.956956 15.956956 18.406801 18.406787 17.469497 17.469558 17.474576 17.474600 17.476522 17.476526 2.573218 2.573950 2.657875 2.672455 2.876233 2.876197 1.466857 1.462106 1.500129 1.885306 1.842410 1.637654 1.345884 1.346805 2.193890 2.528264 1.971390 1.260795 1.402734 1.403547 1.722020 1.826651 1.417443 1.343777 0.974795 1.694157 1.656737 1.502750 1.524451 1.185720 1.637332 1.480362 1.629896 1.478728 1.485391 1.182395 1.180520 1.729471 1.141161 1.090357 1.382950 1.577482 1.888030 1.364934 1.399138 1.364399 1.269012 1.349402 1.139410 1.142800 1.138812 2.292214 2.255676 2.140432 2.170013 2.197685 2.307590 2.297831 2.191960 2.403687 2.372104 3.368009 3.406059 2.925525 2.921378 2.719873 2.744535 2.867816 2.875342 1.663914 1.770866 1.138763 1.270644 0.929276 1.289460 1.120505 1.117775 1.070048 1.380570 1.134713 1.200979 1.128856 1.260208 1.363668 1.185788 0.942181 1.053355 1.261327 1.315832 1.509285 1.262420 1.244833 1.251951 1.027396 1.048236 1.300716 1.101537 1.128643 1.234410 1.206338 1.348852 1.619193 1.484395 1.583608 1.612114 1.708242 1.415816 1.338584 1.471233 1.384430 1.406068 1.383636 1.272646 1.480980 1.331048 1.556824 1.491077 1.646616 1.680751 1.402540 1.393113 1.658635 1.638500 1.575562 1.548489 1.464490 1.886371 1.499515 1.508183 1.761083 1.707871 2.265145 1.855496 2.121320 2.692149 2.700521 2.476675 2.434864 2.335263 2.353535 2.297286 2.162528 2.672173 2.661244 2.657602 2.484005 2.490304 2.447607 2.421390 2.525210 2.554064 2.507752 2.483018 2.592912 2.677872 2.720517 2.619750 2.691271 2.704356 2.657571 2.767932 2.638587 2.776505 2.670775 2.929274 2.807598 2.912423 2.813647 2.899945 2.796509 3.086210 3.131083 3.098389 3.039179 3.021351 3.059873 3.094289 3.106750 2.992833 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74111 1.22727 0.97870 1.00463 1.16883 0.54601 1.79638 1.79681 1.79593 0.21046 0.20927 0.20821 0.67379 0.69444 0.69665 0.54653 0.42195 0.26170 0.74111 1.22727 0.97870 1.00463 1.16883 0.54601 1.79638 1.79680 1.79594 0.21046 0.20927 0.20821 0.67381 0.69437 0.69670 0.54663 0.42179 0.26179 1.13269 0.85906 0.96348 0.96472 0.92224 1.05542 1.33029 0.26463 0.41293 0.50866 1.13269 0.85906 0.96348 0.96472 0.92227 1.05499 1.33068 0.26462 0.41284 0.50876 1.13288 0.85889 0.98122 1.01868 1.18107 1.12873 0.94533 0.48922 0.43670 0.35286 1.13288 0.85888 0.98206 1.01963 1.14328 1.17635 0.93498 0.46574 0.46149 0.34394 1.13288 0.85889 0.98122 1.01867 1.18107 1.12714 0.94691 0.48923 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0.234126 0.217899 0.217911 0.234109 0.214001 0.221038 0.230365 0.207303 0.248618 0.219711 0.214007 0.221032 0.230364 0.207323 0.248629 0.219708 0.00000 1.01021414e-03 1.24305865e-03 5.17915658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0026 0.0032 1.3164 1.3164 -96.9177 -149.6895 -148.8549 -43.8895 0.0728 0.0057 34.9030 -17.8688 -17.0342 -43.8895 0.0728 0.0057 0.2759 0.0208 38.8028 0.0454 0.2242 74.5868 -0.0052 0.0426 6.8791 6.6284 -20128.1978 -1180.2221 -611.3446 -1391.0162 3.3178 -274.8929 0.4501 2.6923 0.6383 -4522.5789 -4438.6311 -314.0083 0.1755 0.3694 -176.6544 0 -1718.716498 5.926E-9 7.168E-6 25.9495455,-13.2850328,-12.6645127,-32.6307856,0.054127,0.0042026 C01 [X(C12H26O6S2)] 0.0010102 0.0012431 0.5179157 @ 0.000009616 -0.000009270 0.000017995 -0.000010661 0.000009223 0.000017742 0.000011525 -0.000000628 0.000012962 -0.000011425 0.000000853 0.000013353 0.000004583 0.000006429 -0.000012252 -0.000002566 -0.000010609 -0.000014145 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0.000008219 0.000000168 -0.000001583 -0.000004363 -0.000002332 -0.000004514 0.000009341 0.000000413 0.000003994 -0.000005949 -0.000000601 -0.000000010 -0.000001459 0.000005726 -0.000000558 0.000004892 0.000002705 -0.000001887 -0.000001630 -0.000001632 -0.000000210 -0.000002084 0.000003015 0.000004646 -0.000009708 0.000000588 -0.000004085 0.000005768 -0.000000732 -0.000000279 0.000001844 0.000005458 0.000000720 -0.000004690 0.000002888 0.000003433 0.000001505 -0.000001641 -0.000000041 0.000002020 0.000003056 304.2547999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1s9;s2s10;;s13;s3s13;s4s14;s9;s9;s10;s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000229684 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H26O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2547999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1s9;s2s10;;s13;s3s13;s4s14;s9;s9;s10;s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12890.inp" -scrdir="/scratch/" chk=000229684-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229684 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000038 0.000013 0.060510 0.017183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.791198e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.7559893800 268 608 268 89 89 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 46 46 46 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 0 0 0 0 0 0 0 0 0 0 304.2547999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1s9;s2s10;;s13;s3s13;s4s14;s9;s9;s10;s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.428469 0.000000 1.881212 7.751313 0.000000 7.751557 1.881221 6.165990 0.000000 1.623922 9.510757 2.844079 7.826571 0.000000 1.620068 10.135495 2.880376 8.378649 2.792982 0.000000 9.510710 1.623917 7.826447 2.844067 9.502036 10.441118 0.000000 10.134813 1.620073 8.377674 2.880339 10.440557 10.688386 2.792956 0.000000 2.858374 11.855680 4.154263 10.310193 3.744175 3.220837 11.766668 12.460272 0.000000 11.856100 2.858345 10.310153 4.154072 11.767381 12.461278 3.744606 3.220552 14.440930 0.000000 1.935671 10.377502 2.785083 8.878326 2.963697 2.921974 10.245458 11.013479 1.532913 12.992689 0.000000 10.378275 1.935678 8.878686 2.785165 10.246320 11.014994 2.963618 2.922122 12.993038 1.532910 11.553923 0.000000 4.141387 5.349242 2.402701 3.800217 4.567569 4.958278 5.511882 6.024672 6.533376 7.937140 5.095763 6.534186 0.000000 5.349404 4.141381 3.800204 2.402779 5.511841 6.025488 4.567612 4.957891 7.937216 6.533407 6.533895 5.096122 1.549748 0.000000 2.814658 6.652771 1.481740 4.942973 3.210800 3.579110 6.881730 7.380905 5.479499 9.059663 4.165436 7.598202 1.535804 2.540975 0.000000 6.652776 2.814557 4.942822 1.481740 6.881717 7.381445 3.211022 3.578460 9.059470 5.479324 7.597653 4.165579 2.540907 1.535804 3.902361 0.000000 4.238139 12.664684 5.180475 11.244567 5.138699 4.641798 12.461454 13.196078 1.552427 15.353555 2.491180 13.945668 7.449242 8.938643 6.611859 9.903967 0.000000 3.325193 12.553956 4.961443 10.954589 3.556564 3.730310 12.432382 13.305694 1.545571 15.025164 2.558917 13.533610 7.287322 8.570888 6.083278 9.796965 2.559663 0.000000 12.665579 4.238175 11.244900 5.180433 12.462587 13.197682 5.138854 4.641910 15.354073 1.552430 13.945792 2.491200 8.938836 7.449503 9.904500 6.611851 16.362606 15.840052 0.000000 12.554829 3.324876 10.954951 4.961417 12.433798 13.307006 3.557082 3.729007 15.025375 1.545566 13.533582 2.558929 8.571184 7.287714 9.797589 6.083340 15.839673 15.617614 2.559672 0.000000 2.945352 11.997378 4.268639 10.393782 4.071335 2.720180 12.051848 12.507579 1.108050 14.544585 2.151096 13.110908 6.655608 8.016867 5.536076 9.182934 2.171378 2.173876 15.427093 15.221990 0.000000 11.996855 2.945519 10.392886 4.268076 12.051605 12.507541 4.072209 2.720203 14.543810 1.108051 13.109733 2.151091 8.016062 6.654976 9.182302 5.535406 15.425829 15.221035 2.171356 2.173857 14.584675 0.000000 2.427461 10.230592 3.051390 8.809172 2.907139 3.758251 9.942416 10.982442 2.230944 12.843166 1.102328 11.397318 5.118357 6.526840 4.311719 7.525320 2.905262 2.802736 13.809000 13.284832 3.105724 13.036926 0.000000 2.420116 9.959952 2.569294 8.533143 3.724272 3.203350 9.854071 10.461817 2.223801 12.651475 1.101910 11.263387 4.743043 6.254727 4.049558 7.185459 2.754172 3.542338 13.680667 13.178408 2.544970 12.690543 1.821293 0.000000 10.232471 2.427423 8.810593 3.052075 9.944417 10.985093 2.906698 3.758223 12.844421 2.230941 11.398320 1.102328 6.528105 5.119623 7.526896 4.312626 13.809769 13.285705 2.905145 2.802884 13.038977 3.105739 11.150132 11.192368 0.000000 9.960261 2.420160 8.533043 2.569015 9.854289 10.462995 3.724011 3.204017 12.651559 2.223794 11.263026 1.101908 6.254540 4.742914 7.185519 4.049281 13.680323 13.178209 2.754346 3.542343 12.691465 2.544827 11.190983 10.991072 1.821314 0.000000 4.436943 5.529095 2.598939 4.113817 5.194616 5.050576 5.785981 5.912172 6.581366 8.195104 5.189797 6.891312 1.106390 2.191987 2.164919 2.783646 7.375104 7.532897 9.277335 8.838456 6.601070 8.128994 5.366021 4.620942 7.038607 6.602590 0.000000 4.336461 5.453272 2.627368 4.137072 4.625483 5.434168 5.283812 6.246543 6.488613 8.127666 4.976300 6.738731 1.106323 2.195231 2.166292 2.787399 7.272421 7.213750 9.203688 8.574329 6.785884 8.286270 4.782283 4.648327 6.611204 6.628905 1.783092 0.000000 5.453578 4.336501 4.137134 2.627475 5.283912 6.247651 4.625279 5.433959 8.127579 6.489133 6.738403 4.976965 2.195242 1.106323 2.787526 2.166280 9.203329 8.573820 7.273203 7.214729 8.286863 6.785748 6.609913 6.629087 4.783865 4.648438 3.109693 2.552596 0.000000 5.529322 4.437071 4.113855 2.599082 5.785780 5.913172 5.194763 5.050543 8.195599 6.581153 6.891281 5.190050 2.191995 1.106389 2.783727 2.164963 9.277583 8.838682 7.375114 7.532992 8.130225 6.600153 7.037618 6.602965 5.367142 4.620776 2.542805 3.109691 1.783099 0.000000 2.916019 6.839460 2.129108 5.123767 2.706091 3.877842 6.970206 7.771754 5.660010 9.102684 4.384535 7.592970 2.194407 2.826466 1.107947 4.242246 6.874223 5.993802 9.852362 9.811440 5.837156 9.352964 4.336601 4.521492 7.373291 7.202759 3.096402 2.514522 2.619088 3.180937 0.000000 3.097817 6.873663 2.129022 5.072566 3.621482 3.338220 7.343374 7.477421 5.808379 9.128372 4.670022 7.694374 2.191291 2.794862 1.107461 4.218229 7.028448 6.414459 9.882049 10.015447 5.658092 9.177680 5.019631 4.537244 7.728345 7.137875 2.529287 3.095896 3.138020 2.579690 1.809942 0.000000 6.873549 3.097658 5.072345 2.129001 7.343256 7.477703 3.621954 3.337301 9.128306 5.807684 7.693846 4.669848 2.794776 2.191303 4.218189 1.107461 9.881642 10.015001 7.027932 6.413853 9.178475 5.656886 7.726805 7.137782 5.020189 4.536785 2.579575 3.137856 3.095896 2.529366 4.797041 4.431493 0.000000 6.839304 2.915867 5.123485 2.129106 6.970210 7.772058 2.706278 3.876967 9.102002 5.660249 7.592088 4.384887 2.826322 2.194358 4.242138 1.107946 9.851309 9.810229 6.874586 5.994354 9.353106 5.836987 7.371380 7.202426 4.337665 4.521363 3.180814 2.618860 2.514435 3.096398 4.454735 4.796982 1.809942 0.000000 4.623028 12.691115 5.451612 11.349128 5.285065 5.332378 12.349063 13.299672 2.208798 15.394926 2.766673 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15.038677 2.818939 13.545355 7.422030 8.700524 6.316719 9.864774 2.837385 1.106381 15.872531 15.538138 3.101994 15.295844 2.617447 3.843537 13.222069 13.266709 7.756439 7.191745 8.620981 9.091987 6.109480 6.808154 10.151432 9.758218 2.667013 3.862331 3.164081 0.000000 2.906797 12.191090 4.722648 10.518279 2.871387 3.192072 12.157703 12.989895 2.211341 14.549776 2.856499 13.041308 6.977813 8.136849 5.642054 9.459741 3.532579 1.104574 15.278968 15.213498 2.526868 14.769127 3.134983 3.879707 12.783060 12.628107 7.316517 7.008952 8.065081 8.329351 5.448808 5.873812 9.746135 9.545052 3.865027 4.396125 3.792674 1.787124 0.000000 4.299001 13.618244 5.966924 12.002077 4.560759 4.415374 13.520915 14.337774 2.185789 16.084724 3.509745 14.593539 8.324866 9.609137 7.097905 10.847978 2.784816 1.104259 16.885578 16.699590 2.522287 16.263927 3.828714 4.383912 14.359171 14.212629 8.520648 8.285312 9.629738 9.827548 7.035186 7.349760 11.033683 10.886883 3.158877 3.796535 2.550088 1.789035 1.784196 0.000000 12.692964 4.623006 11.350311 5.451932 12.351184 13.302312 5.284914 5.332365 15.396252 2.208828 13.989433 2.766750 9.092822 7.602745 9.991394 6.861362 16.430598 15.786481 1.106236 2.837329 15.524804 3.103458 13.784508 13.801444 2.743993 3.111980 9.550704 9.287333 7.269050 7.611691 9.817876 10.030192 7.425096 7.022592 16.447900 16.327662 17.440566 15.762255 15.202603 16.839366 0.000000 12.381288 4.502042 11.025829 5.104783 12.204109 12.792054 5.642215 4.822724 15.122088 2.216421 13.761282 2.746702 8.784584 7.259842 9.643798 6.579060 16.191746 15.597787 1.105395 3.531017 15.125221 2.519607 13.697666 13.508835 3.287325 2.548559 9.106243 9.174524 7.107308 7.028731 9.612693 9.503733 6.970884 7.005803 16.326767 16.028707 17.171530 15.698153 14.988732 16.617522 1.792682 0.000000 13.718635 5.032455 12.263953 6.146251 13.547455 14.235160 5.872780 5.199906 16.388926 2.186368 14.972858 3.458323 9.934640 8.463874 10.942313 7.550921 17.372396 16.905372 1.104623 2.781912 16.453504 2.512938 14.841069 14.675179 3.903866 3.774958 10.218643 10.190265 8.335283 8.378510 10.923125 10.910563 7.884539 7.794173 17.439536 17.171328 18.388225 16.939797 16.356760 17.951648 1.785322 1.787113 0.000000 12.562562 3.751956 11.035752 5.221269 12.305727 13.400329 3.673965 4.515051 15.039295 2.199068 13.545783 2.818809 8.701165 7.422716 9.865858 6.316896 15.872518 15.538534 2.837624 1.106379 15.297200 3.101989 13.221642 13.267355 2.617408 3.843537 9.092098 8.621789 7.193042 7.756876 9.759914 10.152376 6.807678 6.110049 15.761433 15.698300 16.939936 15.395920 15.118778 16.629683 2.667321 3.862522 3.164412 0.000000 12.191887 2.906570 10.518622 4.722743 12.159136 12.990993 2.872607 3.190162 14.549873 2.211322 13.041207 2.856690 8.137198 6.978287 9.460376 5.642227 15.278462 15.213369 3.532565 1.104573 14.769958 2.526670 12.782144 12.628228 3.135526 3.879755 8.329145 8.065674 7.010027 7.316659 9.546288 9.746561 5.873236 5.449550 15.201302 14.988394 16.356412 15.118247 14.879549 16.297231 3.865169 4.396098 3.792538 1.787139 0.000000 13.618963 4.298891 12.002293 5.966867 13.522219 14.338868 4.561589 4.414330 16.084827 2.185774 14.593397 3.509740 9.609320 8.325149 10.848458 7.097924 16.885090 16.699513 2.784618 1.104257 16.264752 2.522399 14.358222 14.212688 3.828731 4.383896 9.827179 9.630187 8.286200 8.520579 10.887981 11.033937 7.349092 7.035761 16.838097 16.617172 17.951344 16.629230 16.297287 17.779141 3.158599 3.796383 2.549863 1.789031 1.784179 0.000000 C12H26O6S2 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 0 0 0 0 0 0 0 0 0 0 304.2547999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1s9;s2s10;;s13;s3s13;s4s14;s9;s9;s10;s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9101216 0.0533285 0.0522499 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= 16290 NPrTT= 79102 LenC2= 10912 LenP2D= 32376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.50D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 239 240 240 240 240 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1717.55917657146 -1717.91787053153 -0.358693960070 -1717.11935062868 0.798519902844 -1717.28771415695 -0.168363528269 -1718.61763727835 -1.329923121400 -1718.44961565211 0.168021626244 -1718.65307678999 -0.203461137884 -1718.71413184278 -0.061055052784 -1718.71592946823 -0.001797625450 -1718.71626202881 -0.000332560587 -1718.71627269702 -0.000010668212 -1718.71628057932 -0.000007882293 -1718.71649819326 -0.000217613946 -1718.71649730591 0.000000887352 -1718.71649814524 -0.000000839329 -1718.71649847195 -0.000000326706 -1718.71649850959 -0.000000037644 -1718.71649851493 -0.000000005339 -1718.71649851540 -0.000000000472 -1718.71649851546 -0.000000000058 -1718.71649851543 0.000000000031 -1718.71649851543 -0.000000000001 -1718.71649852 22 1.712121942937e+03 -7.712649092954e+03 2.449054662121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421173. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.58D+02 1.13D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.90D+02 4.01D+00. 138 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 9.83D-01 1.35D-01. 138 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 3.41D-04 1.75D-03. 73 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.27D-08 1.60D-05. 8 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 4.05D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 6.57D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.409 -9.290 182.951 0.002 -0.003 169.097 441.769 33.316 384.355 0.004 0.000 423.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3032.900S Fri Jan 5 06:30:49 2018 -88.30316 -88.30316 -18.80131 -18.80131 -18.77926 -18.77925 -18.77907 -18.77906 -9.96588 -9.96588 -9.95680 -9.95679 -9.93738 -9.93737 -9.91465 -9.91457 -9.90787 -9.90787 -9.89655 -9.89654 -7.89435 -7.89434 -5.91415 -5.91415 -5.91305 -5.91305 -5.91109 -5.91109 -0.99183 -0.99181 -0.91746 -0.91691 -0.89098 -0.89098 -0.77017 -0.76992 -0.73685 -0.69734 -0.68807 -0.65249 -0.63410 -0.63409 -0.60429 -0.58795 -0.55655 -0.54155 -0.53160 -0.53116 -0.47785 -0.46805 -0.45867 -0.45780 -0.45269 -0.43804 -0.43658 -0.42102 -0.41742 -0.41356 -0.40528 -0.40246 -0.39536 -0.38604 -0.38226 -0.36425 -0.36340 -0.36048 -0.35260 -0.35159 -0.35033 -0.34177 -0.33636 -0.32487 -0.32310 -0.31861 -0.31755 -0.31677 -0.30914 -0.30907 -0.30634 -0.26718 -0.26238 -0.25991 -0.25840 -0.25378 -0.25155 -0.25155 -0.25074 -0.23783 -0.23685 -0.12054 -0.11482 -0.06367 -0.06238 -0.01161 -0.00967 0.01440 0.01450 0.04999 0.06774 0.07737 0.07852 0.08370 0.09203 0.09579 0.09922 0.09989 0.10220 0.10961 0.11099 0.12241 0.12725 0.13061 0.13838 0.14065 0.14097 0.15059 0.15118 0.15713 0.16248 0.16265 0.16869 0.17477 0.17488 0.17854 0.18217 0.18228 0.19591 0.20003 0.20101 0.20598 0.20639 0.20941 0.22277 0.22881 0.24062 0.24454 0.24838 0.26065 0.26169 0.27965 0.28042 0.28630 0.28677 0.29594 0.29597 0.29971 0.30536 0.31311 0.31318 0.32481 0.32512 0.32900 0.33846 0.34135 0.36093 0.37258 0.37383 0.38114 0.38179 0.39608 0.39902 0.41184 0.42204 0.42887 0.44129 0.45316 0.45668 0.45883 0.46853 0.47753 0.52585 0.53035 0.54723 0.57636 0.60905 0.60977 0.65070 0.65404 0.65665 0.68202 0.69935 0.72154 0.73282 0.73401 0.73687 0.74914 0.75529 0.76703 0.78285 0.78861 0.79573 0.82144 0.83514 0.83716 0.85328 0.87748 0.89234 0.90385 0.93293 0.93654 0.94446 0.94529 0.94627 0.96666 0.96795 0.97654 0.98126 0.98333 1.01602 1.03039 1.03469 1.03822 1.06837 1.07264 1.07368 1.08778 1.11011 1.11062 1.12385 1.12404 1.13815 1.14062 1.14517 1.14696 1.15180 1.16114 1.19600 1.19943 1.22290 1.24464 1.24500 1.30289 1.30738 1.36125 1.36883 1.39622 1.43855 1.45716 1.67988 1.68140 5.06683 5.07431 5.07819 5.08271 5.19531 5.20710 7.26843 7.27865 22.45598 22.45772 22.46098 22.54460 22.57854 22.57874 22.60665 22.61640 22.61650 22.63295 22.63330 22.64188 41.40120 41.40155 41.40718 41.41124 41.48078 41.48889 191.49216 191.50609 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 37 38 39 40 41 42 43 44 45 46 S S O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.021374 1.021348 -0.414108 -0.414111 -0.525578 -0.519246 -0.525560 -0.519258 -0.046399 -0.046390 -0.588707 -0.588733 -0.375960 -0.375982 -0.260072 -0.260046 -0.679880 -0.670818 -0.679883 -0.670835 0.254345 0.254336 0.279909 0.296797 0.279931 0.296814 0.218260 0.217012 0.217017 0.218256 0.234137 0.217906 0.217919 0.234122 0.214003 0.221040 0.230369 0.207300 0.248611 0.219706 0.214009 0.221035 0.230368 0.207319 0.248621 0.219703 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 19 20 S S O O O O O O C C C C C C C C C C C C 1.021374 1.021348 -0.414108 -0.414111 -0.525578 -0.519246 -0.525560 -0.519258 0.207946 0.207946 -0.012001 -0.011989 0.059311 0.059291 0.191971 0.191995 -0.014469 0.004800 -0.014471 0.004808 0.00000 9.44422836e-04 3.35001129e-04 5.17918287e-01 3.22408753e+02 -9.28950003e+00 1.82951203e+02 2.05896271e-03 -2.91997986e-03 1.69097079e+02 -0.0019 -0.0015 0.0021 3.0983 3.7231 5.3039 10.2003 11.0839 14.9218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0420 11.0774 14.4667 22.1120 28.2400 31.4930 43.1670 48.6301 64.5776 71.7106 83.2192 97.2867 100.6912 111.5237 132.0825 143.7389 162.2746 191.8519 194.2556 207.0949 207.3377 220.8317 224.9634 226.5763 227.2747 262.6648 264.3973 283.6878 290.7157 331.9665 344.9799 364.0311 375.7488 388.8889 401.4183 410.6586 414.2421 483.6084 485.0445 553.7930 587.5915 604.5603 605.8158 770.1877 808.9466 809.1486 819.2730 836.9877 837.5999 859.3666 859.9337 924.6700 926.4297 926.7475 928.8960 934.9736 936.4380 941.7448 954.2947 954.8124 966.5807 966.7278 1037.6262 1042.3492 1079.8707 1080.6210 1091.6243 1124.5320 1124.9700 1139.1509 1170.8300 1180.8750 1181.1160 1201.1072 1201.2525 1237.5676 1237.6163 1244.4282 1259.0261 1277.9847 1282.0082 1307.1110 1307.1313 1333.1238 1353.4808 1353.5312 1366.8953 1370.7446 1384.6443 1384.6855 1399.5360 1399.5855 1414.8076 1414.8164 1463.6812 1463.6997 1471.0512 1471.0655 1471.6592 1475.0187 1482.5636 1482.5691 1486.2940 1486.3089 1487.4429 1493.7736 2976.6929 2977.4373 2978.1896 2978.2199 2982.6368 2982.6565 2996.4117 3002.8534 3002.8759 3006.1116 3034.3717 3037.3642 3045.1002 3045.1154 3056.8802 3073.7700 3073.7851 3080.6141 3080.6453 3080.8339 3083.2872 3083.3024 3089.0031 3089.0465 3139.1046 3139.1062 4.6815 4.3361 4.9263 3.9228 3.6640 4.3986 5.0640 1.8007 3.5380 3.2933 4.5570 6.1268 4.5250 2.0953 2.7606 4.6419 4.8198 1.7665 1.7276 1.8584 1.6815 2.1922 2.3758 1.8381 1.8778 2.6450 2.6149 5.4245 6.5683 6.8822 4.5400 4.5244 2.3978 4.3467 3.0947 2.0250 2.2483 7.5531 5.5223 14.1201 7.5109 5.4538 5.4886 1.0692 2.6206 2.6229 1.1566 7.0226 7.1708 1.7427 1.7739 4.1466 1.2215 1.4107 4.4597 2.2656 2.6200 1.4828 2.1367 2.1402 1.6739 1.6780 3.8983 3.9715 1.4416 1.3918 2.9326 2.2352 2.2460 1.5249 1.1797 1.8767 1.8757 1.5739 1.5740 1.1875 1.1874 1.2521 1.2459 1.0589 1.1498 1.3650 1.3650 1.3054 1.3808 1.3808 1.4117 1.2863 1.1918 1.1918 1.1485 1.1487 1.1504 1.1505 1.0470 1.0470 1.0469 1.0467 1.0682 1.0827 1.0591 1.0591 1.0443 1.0445 1.0823 1.0902 1.0546 1.0543 1.0354 1.0359 1.0372 1.0372 1.0589 1.0835 1.0835 1.0577 1.1039 1.1073 1.0561 1.0561 1.1083 1.1002 1.1002 1.1009 1.0995 1.1055 1.0997 1.0997 1.0996 1.0996 1.1102 1.1102 0.0003 0.0003 0.0006 0.0011 0.0017 0.0026 0.0056 0.0025 0.0087 0.0100 0.0186 0.0342 0.0270 0.0154 0.0284 0.0565 0.0748 0.0383 0.0384 0.0470 0.0426 0.0630 0.0708 0.0556 0.0571 0.1075 0.1077 0.2572 0.3271 0.4469 0.3183 0.3533 0.1995 0.3873 0.2938 0.2012 0.2273 1.0408 0.7655 2.5514 1.5279 1.1744 1.1868 0.3737 1.0104 1.0118 0.4574 2.8986 2.9641 0.7583 0.7729 2.0889 0.6177 0.7139 2.2672 1.1669 1.3537 0.7748 1.1464 1.1496 0.9214 0.9240 2.4729 2.5423 0.9905 0.9576 2.0590 1.6653 1.6747 1.1658 0.9528 1.5419 1.5417 1.3378 1.3382 1.0716 1.0715 1.1424 1.1636 1.0190 1.1134 1.3741 1.3741 1.3669 1.4903 1.4904 1.5540 1.4240 1.3463 1.3463 1.3255 1.3257 1.3567 1.3568 1.3215 1.3216 1.3348 1.3345 1.3631 1.3879 1.3716 1.3716 1.3592 1.3594 1.4109 1.4332 5.5057 5.5068 5.4110 5.4135 5.4363 5.4364 5.6015 5.7565 5.7566 5.6317 5.9886 6.0187 5.7700 5.7701 6.1016 6.1243 6.1243 6.1554 6.1478 6.1824 6.1598 6.1599 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