Gaussian 09 GINC-KIMIK2076 CBGUSER 000225564 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:11,12,10,7,6,13,14,15,16,5,8,4,9,2,17,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s4s6;s2;s3;s4;s8;s8;s9;s9;s13;s14;s1s15s16;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6833.inp" -scrdir="/scratch/" chk=000225564.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 000225564 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 16 12 12 12 12 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 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 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 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 41 5 6 8 18 4 5 9 19 7 10 20 21 22 7 23 24 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 37 16 38 17 39 17 40 1.3777 0.9866 1.542 1.543 1.5542 1.1161 1.5529 1.5433 1.5133 1.1195 1.5421 1.532 1.1168 1.1056 1.1069 1.5329 1.1065 1.1062 1.1059 1.1064 1.5356 1.5357 1.1178 1.402 1.4078 1.0948 1.0972 1.0948 1.0952 1.0952 1.0957 1.0952 1.0953 1.0953 1.3982 1.09 1.3915 1.0906 1.3999 1.0841 1.4051 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 5 6 6 8 4 4 4 5 5 9 3 3 3 7 7 10 2 2 2 3 3 21 2 2 2 7 7 23 4 4 4 6 6 25 2 2 2 11 11 12 3 3 13 4 4 4 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 41 6 8 18 8 18 18 5 9 19 9 19 19 7 10 20 10 20 20 3 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 111.9811 109.04 111.0164 108.675 111.2042 108.5476 108.2885 110.6296 111.776 107.579 109.7876 107.9331 109.0213 109.6012 111.1299 108.6603 110.3138 108.4688 108.6038 111.4391 109.8649 110.2434 110.2155 109.1153 105.8077 111.3173 110.1222 109.8988 109.4136 109.9779 105.9706 111.6387 109.6315 109.9828 109.7481 109.8925 105.7791 111.2485 111.2634 108.3461 109.2037 108.3441 108.3421 119.7413 120.9743 119.2837 111.9907 111.1309 111.3878 107.1914 107.5288 107.373 111.6302 111.1392 111.7211 107.3614 107.5019 107.2505 111.6087 111.1078 111.7452 107.3356 107.5477 107.2608 121.0102 119.9532 119.0366 120.9979 119.6222 119.3798 118.2092 120.545 121.2457 118.2776 121.9804 119.742 122.6068 115.1719 122.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 41 41 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 5 5 5 9 9 9 19 19 19 4 4 4 9 9 9 19 19 19 4 4 5 5 19 19 3 3 3 10 10 10 20 20 20 3 3 3 7 7 7 20 20 20 2 2 2 23 23 23 24 24 24 2 2 2 12 12 12 27 27 27 2 2 2 11 11 11 27 27 27 3 3 14 14 3 3 13 13 9 9 37 37 9 9 38 38 13 13 39 39 14 14 40 40 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 3 21 22 3 21 22 3 21 22 7 23 24 7 23 24 7 23 24 11 12 27 11 12 27 11 12 27 7 10 20 7 10 20 7 10 20 2 21 22 2 21 22 2 21 22 13 14 13 14 13 14 6 25 26 6 25 26 6 25 26 28 29 30 28 29 30 28 29 30 4 25 26 4 25 26 4 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 1 16 1 16 1 15 1 15 0.1038 -179.924 57.6258 -64.827 178.9441 -179.5215 58.0257 -58.2032 -60.5285 177.0186 60.7898 -57.1309 -178.6624 64.9617 -179.8711 58.5975 -57.7785 61.1035 -60.428 -176.8039 58.36 -179.6332 -60.6334 179.9546 -58.0386 60.9612 -60.865 61.1418 -179.8584 55.9843 178.1727 -62.3876 178.6623 -59.1494 60.2903 -61.6864 60.5019 179.9416 -58.0073 64.2436 -179.9803 178.1638 -59.5853 56.1908 59.4461 -178.3029 -62.5268 121.9288 -58.3775 -114.9145 64.7792 3.1301 -177.1762 -56.157 -177.99 66.1028 -178.8312 59.3358 -56.5714 62.3338 -59.4992 -175.4064 -60.6365 59.2189 178.8991 61.1374 -179.0072 -59.327 179.89 -60.2546 59.4257 57.671 179.4367 -64.6407 179.6142 -58.6201 57.3025 -64.3758 57.3899 173.3125 59.4135 179.2472 -60.9986 -63.7805 56.0532 175.8073 178.408 -61.7583 57.9959 -58.8708 -178.6361 61.6018 64.3144 -55.4509 -175.213 -177.873 62.3617 -57.4004 179.6795 -0.3353 -0.0194 179.9658 -179.6967 0.3821 -0.0016 -179.9228 0.013 -179.9767 -179.9723 0.0379 0.0277 -179.9841 179.9491 -0.0627 179.9847 0.0144 -0.0256 -179.9959 179.9931 -0.0346 0.0046 179.9769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10283 LenP2D= 33415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.71D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00286 0.00326 0.00350 0.00426 0.00460 0.00542 0.00558 0.01424 0.01763 0.01856 0.01983 0.02022 0.02045 0.02073 0.02083 0.02095 0.02101 0.02106 0.02136 0.03407 0.03445 0.03617 0.03699 0.03845 0.04362 0.04557 0.04749 0.04783 0.04795 0.04969 0.05253 0.05336 0.05350 0.05380 0.05430 0.05516 0.05538 0.05551 0.05578 0.05702 0.06005 0.07719 0.08279 0.08367 0.08458 0.09351 0.09721 0.12795 0.14826 0.14978 0.15698 0.15816 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16020 0.16022 0.16176 0.16824 0.17584 0.18392 0.20341 0.22007 0.22887 0.24101 0.24270 0.24750 0.25055 0.26135 0.27202 0.27311 0.28182 0.28463 0.28768 0.29174 0.29466 0.30016 0.30739 0.31573 0.31754 0.31833 0.31930 0.32460 0.32967 0.33006 0.33039 0.33123 0.33281 0.33458 0.33982 0.34062 0.34198 0.34216 0.34221 0.34249 0.34264 0.34611 0.34733 0.34787 0.35021 0.35127 0.35429 0.41041 0.41581 0.44141 0.45008 0.45165 0.46799 0.47331 0.50149 RFO step: Lambda=-1.97718816D-07. 1 2 0.00094010 0.00000040 0.00000030 0.00000018 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 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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.66333 1.86954 2.93124 2.93182 2.95395 2.10691 2.94987 2.94436 2.88742 2.10279 2.92563 2.91758 2.10250 2.09987 2.08917 2.91863 2.08978 2.10050 2.09468 2.10024 2.92943 2.92951 2.10285 2.67575 2.68753 2.09366 2.08665 2.09069 2.09358 2.09003 2.08587 2.09357 2.09002 2.08615 2.67148 2.07285 2.66084 2.07236 2.67200 2.07557 2.67205 2.06788 1.93087 1.90487 1.95493 1.88391 1.96197 1.88108 1.87381 1.93604 1.97406 1.86038 1.93362 1.87379 1.88082 1.91244 1.96041 1.87955 1.93603 1.88058 1.89213 1.98343 1.89877 1.92956 1.90326 1.88595 1.85867 1.95829 1.92733 1.89803 1.90331 1.91069 1.86376 1.97283 1.90927 1.89582 1.91777 1.90602 1.85850 1.95981 1.95694 1.87253 1.90575 1.88294 1.88258 2.11490 2.11587 2.05238 1.93138 1.94943 1.93384 1.88129 1.87848 1.88693 1.93098 1.92884 1.96311 1.87863 1.88406 1.87514 1.93200 1.92862 1.96231 1.87853 1.88366 1.87564 2.12340 2.08097 2.07881 2.12361 2.08852 2.07105 2.08448 2.09676 2.10195 2.08623 2.12252 2.07444 2.14695 2.03996 2.09627 -0.00074 3.14035 0.94989 -1.17396 3.07403 3.13402 1.01018 -1.02502 -1.09001 3.06933 1.03413 -0.93665 -3.06395 1.17959 -3.11669 1.03919 -1.00045 1.10504 -1.02226 -3.06191 1.00029 -3.12955 -1.06567 -3.13061 -0.97726 1.08662 -1.06487 1.08849 -3.13083 0.94198 3.10209 -1.09898 3.12693 -0.99615 1.08597 -1.09252 1.06759 -3.13348 -0.97359 1.14776 -3.12181 3.10208 -1.05976 0.95385 1.05264 -3.10920 -1.09559 2.09023 -1.06069 -2.00670 1.12556 0.03843 -3.11250 -0.96434 -3.10726 1.15391 -3.13870 1.00157 -1.02045 1.07597 -1.06695 -3.08897 -1.04758 1.04845 -3.12986 1.09933 -3.08782 -0.98295 -3.12234 -1.02630 1.07857 0.98236 3.12054 -1.13012 3.12331 -1.02169 1.01083 -1.12658 1.01160 3.04412 1.00319 3.08219 -1.10535 -1.17857 0.90043 2.99607 3.06299 -1.14119 0.95445 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0.00038 0.00025 0.00056 0.00051 0.00039 -0.00007 -0.00031 -0.00032 0.00006 -0.00018 -0.00019 -0.00019 -0.00043 -0.00044 0.00049 0.00052 0.00039 0.00047 0.00050 0.00037 0.00071 0.00075 0.00061 -0.00002 -0.00002 0.00013 -0.00002 -0.00003 0.00013 -0.00027 -0.00027 -0.00012 0.00028 0.00033 -0.00001 0.00004 -0.00027 -0.00028 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00000 0.00003 2.66323 1.86942 2.93138 2.93198 2.95447 2.10688 2.94995 2.94431 2.88742 2.10276 2.92555 2.91760 2.10248 2.09985 2.08920 2.91861 2.08981 2.10047 2.09472 2.10022 2.92924 2.92931 2.10284 2.67582 2.68753 2.09366 2.08673 2.09072 2.09359 2.09007 2.08591 2.09358 2.09004 2.08618 2.67162 2.07287 2.66098 2.07239 2.67211 2.07553 2.67211 2.06786 1.93093 1.90472 1.95510 1.88382 1.96206 1.88108 1.87377 1.93593 1.97371 1.86046 1.93383 1.87390 1.88090 1.91242 1.96028 1.87960 1.93604 1.88068 1.89213 1.98326 1.89877 1.92968 1.90346 1.88589 1.85858 1.95838 1.92744 1.89812 1.90322 1.91061 1.86363 1.97276 1.90910 1.89597 1.91779 1.90617 1.85842 1.95991 1.95708 1.87268 1.90545 1.88289 1.88253 2.11478 2.11585 2.05252 1.93150 1.94945 1.93388 1.88117 1.87853 1.88680 1.93105 1.92884 1.96310 1.87862 1.88410 1.87504 1.93213 1.92856 1.96230 1.87850 1.88372 1.87555 2.12332 2.08096 2.07890 2.12358 2.08848 2.07112 2.08441 2.09683 2.10194 2.08613 2.12253 2.07453 2.14698 2.03979 2.09641 -0.00096 3.14015 0.95019 -1.17381 3.07421 3.13446 1.01046 -1.02470 -1.08958 3.06960 1.03444 -0.93672 -3.06405 1.17954 -3.11694 1.03892 -1.00068 1.10478 -1.02254 -3.06214 1.00004 -3.13002 -1.06602 -3.13085 -0.97772 1.08627 -1.06508 1.08805 -3.13114 0.94235 3.10237 -1.09875 3.12722 -0.99594 1.08612 -1.09228 1.06775 -3.13337 -0.97408 1.14731 -3.12229 3.10197 -1.05983 0.95376 1.05225 -3.10954 -1.09596 2.08892 -1.06170 -2.00825 1.12431 0.03717 -3.11345 -0.96438 -3.10715 1.15412 -3.13855 1.00186 -1.02006 1.07604 -1.06673 -3.08865 -1.04704 1.04894 -3.12950 1.09976 -3.08744 -0.98270 -3.12177 -1.02579 1.07896 0.98229 3.12023 -1.13044 3.12338 -1.02187 1.01064 -1.12677 1.01116 3.04368 1.00368 3.08271 -1.10496 -1.17811 0.90093 2.99644 3.06370 -1.14045 0.95506 -0.99599 -3.07539 1.11236 1.18744 -0.89195 -2.98739 -3.05414 1.14965 -0.94579 3.13321 -0.01099 0.00033 3.13932 -3.13554 0.00960 -0.00267 -3.14071 0.00174 3.14145 -3.13724 0.00247 0.00288 -3.13922 3.14096 -0.00114 3.13954 -0.00155 -0.00017 -3.14126 3.14136 -0.00071 0.00025 3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000020 0.005112 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.560951e-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 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 41 5 6 8 18 4 5 9 19 7 10 20 21 22 7 23 24 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 37 16 38 17 39 17 40 1.4094 0.9893 1.5511 1.5515 1.5632 1.1149 1.561 1.5581 1.528 1.1127 1.5482 1.5439 1.1126 1.1112 1.1055 1.5445 1.1059 1.1115 1.1085 1.1114 1.5502 1.5502 1.1128 1.4159 1.4222 1.1079 1.1042 1.1063 1.1079 1.106 1.1038 1.1079 1.106 1.1039 1.4137 1.0969 1.4081 1.0966 1.414 1.0983 1.414 1.0943 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 17 5 5 5 6 6 8 4 4 4 5 5 9 3 3 3 7 7 10 2 2 2 3 3 21 2 2 2 7 7 23 4 4 4 6 6 25 2 2 2 11 11 12 3 3 13 4 4 4 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 41 6 8 18 8 18 18 5 9 19 9 19 19 7 10 20 10 20 20 3 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 110.6307 109.1408 112.0095 107.9399 112.4124 107.7778 107.3616 110.9267 113.1054 106.5918 110.7882 107.3601 107.763 109.575 112.3234 107.6905 110.9261 107.7491 108.411 113.6421 108.7917 110.5559 109.0485 108.0571 106.4937 112.2019 110.4279 108.7489 109.0515 109.4743 106.7855 113.035 109.3929 108.6228 109.8803 109.2067 106.4843 112.2891 112.1242 107.2879 109.1916 107.8844 107.8639 121.1749 121.2302 117.5928 110.6598 111.6939 110.8006 107.7898 107.6287 108.1133 110.6369 110.5146 112.4782 107.6375 107.9487 107.4374 110.6956 110.5021 112.4319 107.632 107.9258 107.4661 121.662 119.2307 119.1071 121.6736 119.6634 118.6627 119.4318 120.1355 120.4326 119.5319 121.6112 118.8568 123.0114 116.881 120.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 41 41 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 5 5 5 9 9 9 19 19 19 4 4 4 9 9 9 19 19 19 4 4 5 5 19 19 3 3 3 10 10 10 20 20 20 3 3 3 7 7 7 20 20 20 2 2 2 23 23 23 24 24 24 2 2 2 12 12 12 27 27 27 2 2 2 11 11 11 27 27 27 3 3 14 14 3 3 13 13 9 9 37 37 9 9 38 38 13 13 39 39 14 14 40 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 3 21 22 3 21 22 3 21 22 7 23 24 7 23 24 7 23 24 11 12 27 11 12 27 11 12 27 7 10 20 7 10 20 7 10 20 2 21 22 2 21 22 2 21 22 13 14 13 14 13 14 6 25 26 6 25 26 6 25 26 28 29 30 28 29 30 28 29 30 4 25 26 4 25 26 4 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 1 16 1 16 1 15 1 -0.0422 179.9285 54.4246 -67.263 176.1288 179.5664 57.8788 -58.7294 -62.4528 175.8596 59.2514 -53.6659 -175.5515 67.5854 -178.573 59.5414 -57.3217 63.3142 -58.5714 -175.4345 57.3123 -179.3097 -61.0585 -179.3706 -55.9926 62.2586 -61.0123 62.3656 -179.3832 53.9713 177.7366 -62.9667 179.1596 -57.0751 62.2216 -62.5969 61.1684 -179.535 -55.7827 65.7618 -178.8668 177.7358 -60.7196 54.6518 60.3116 -178.1438 -62.7725 119.7615 -60.7732 -114.9754 64.4899 2.2018 -178.3329 -55.2528 -178.0332 66.1139 -179.834 57.3856 -58.4673 61.6484 -61.132 -176.9849 -60.0221 60.0718 -179.3277 62.9868 -176.9193 -56.3188 -178.8967 -58.8027 61.7977 56.2851 178.794 -64.7512 178.9527 -58.5384 57.9163 -64.5486 57.9604 174.4151 57.4783 176.5963 -63.3321 -67.5273 51.5906 171.6623 175.4964 -65.3856 54.686 -57.0647 -176.2053 63.7262 68.0369 -51.1038 -171.1722 -174.9738 65.8855 -54.183 179.5038 -0.6485 0.0197 179.8674 -179.6375 0.5662 -0.1537 -179.95 0.099 179.9925 -179.7489 0.1447 0.1664 -179.8627 179.9646 -0.0644 179.8823 -0.0875 -0.0109 -179.9807 179.9861 -0.0423 0.0143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:11,12,10,7,6,13,14,15,16,5,8,4,9,2,17,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s4s6;s2;s3;s4;s8;s8;s9;s9;s13;s14;s1s15s16;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.871191 0.000000 5.671312 2.549379 0.000000 6.409994 3.000998 1.552892 0.000000 6.353250 1.542011 1.543319 2.545993 0.000000 8.400610 1.542987 2.959158 2.543868 2.512170 0.000000 7.908483 2.539759 2.529070 1.542083 2.946488 1.532924 0.000000 8.753300 1.554202 3.928214 4.436846 2.551930 2.555604 3.919898 0.000000 4.158106 3.877320 1.513285 2.538717 2.500629 4.358115 3.884914 5.052107 0.000000 6.313840 4.403281 2.544325 1.531973 3.907757 3.892709 2.522945 5.901582 3.011265 0.000000 8.631524 2.550190 4.432183 5.354256 3.009055 3.918906 5.089909 1.535591 5.295483 6.745920 0.000000 10.227389 2.550492 5.099811 5.353874 3.916346 3.010422 4.428068 1.535683 6.383177 6.739023 2.503537 0.000000 3.685509 4.838136 2.522005 3.629555 3.541149 5.478628 4.894795 6.007666 1.401967 3.689204 5.998157 7.308837 0.000000 3.624417 4.556179 2.542615 3.103126 3.113078 4.868146 4.529183 5.523806 1.407828 3.618212 5.834509 6.927082 2.424526 0.000000 2.436476 6.115453 3.816523 4.801376 4.714441 6.755941 6.176126 7.179324 2.437256 4.705205 7.056872 8.553235 1.398190 2.811075 0.000000 2.349248 5.886276 3.824999 4.406021 4.392460 6.258445 5.880802 6.768870 2.436427 4.644215 6.911842 8.219437 2.810387 1.391532 2.455978 0.000000 1.377664 6.532591 4.295621 5.088251 5.032317 7.059833 6.565703 7.485406 2.782402 5.085663 7.440192 8.932423 2.401102 2.400678 1.399950 1.405104 0.000000 8.198485 1.116078 2.784913 3.367436 2.173834 2.173018 2.779731 2.179408 4.163146 4.535262 2.784017 2.786657 4.858364 5.110340 6.204217 6.400382 6.843033 0.000000 6.136285 2.766007 1.119470 2.171350 2.167715 3.313158 2.752938 4.200462 2.155809 2.765596 4.560347 5.204216 2.579287 3.450068 3.976606 4.591949 4.772748 2.531560 0.000000 6.271129 3.386870 2.183720 1.116841 2.794840 2.794291 2.171759 4.596261 2.780205 2.164705 5.588154 5.586726 4.067165 2.800839 5.049312 4.079251 5.026340 4.036956 3.093867 0.000000 6.207063 2.181490 2.187130 2.826902 1.105638 2.789278 3.362271 2.777502 2.747808 4.245322 3.340793 4.203611 3.981979 2.820093 4.958330 4.066608 4.964825 3.093720 3.094061 2.618443 0.000000 6.156818 2.187254 2.173886 3.501786 1.106865 3.483069 3.956477 2.785287 2.703925 4.710574 2.627132 4.215259 3.411736 3.387921 4.482428 4.459582 4.895151 2.516718 2.503009 3.796275 1.764747 0.000000 9.491304 2.186291 3.965275 3.497594 3.481536 1.106501 2.168356 2.790939 5.413663 4.686932 4.217329 2.631399 6.465730 5.973148 7.779694 7.363834 8.143031 2.511228 4.133216 3.795756 3.801095 4.339552 0.000000 8.364199 2.183195 3.380085 2.827458 2.791410 1.106190 2.175365 2.780779 4.562161 4.233273 4.208615 3.337832 5.834894 4.746955 6.996795 6.100894 7.082608 3.093964 4.014335 2.620426 2.612473 3.802822 1.766792 0.000000 8.542651 3.497161 3.492523 2.178724 3.949243 2.172180 1.105865 4.722328 4.704775 2.757333 6.019697 5.040147 5.741840 5.174516 6.953228 6.480515 7.244890 3.787010 3.767680 2.495641 4.185180 5.001614 2.492779 2.493365 0.000000 8.278356 2.823120 2.819219 2.183637 3.378211 2.174432 1.106403 4.250210 4.219182 2.740757 5.268269 4.596078 4.968808 5.125194 6.315153 6.434643 6.920045 2.604393 2.580304 3.093574 4.059742 4.213824 2.486753 3.089268 1.764226 0.000000 8.655775 2.181412 4.214426 4.576638 2.783281 2.790193 4.205856 1.117767 5.177437 6.103088 2.165143 2.165197 6.282939 5.360073 7.349994 6.562738 7.446266 3.096427 4.740954 4.459756 2.545648 3.128156 3.140555 2.553075 4.877895 4.780767 0.000000 6.713340 4.586251 2.818728 2.191268 4.235403 4.218920 2.800280 6.137459 3.392491 1.094814 6.881423 6.874493 3.736228 4.302864 4.829132 5.280711 5.479863 4.446520 2.583033 3.095457 4.807256 4.911748 4.883976 4.794344 3.138051 2.563165 6.521740 0.000000 5.365539 5.042612 2.795510 2.182350 4.234024 4.715706 3.487702 6.493769 2.663680 1.097184 7.197678 7.491576 3.184412 3.083448 3.950924 3.865053 4.219167 5.232177 3.130989 2.511693 4.457974 4.903746 5.610394 4.937426 3.764087 3.762028 6.619326 1.764229 0.000000 7.076159 5.034866 3.506431 2.183757 4.722144 4.211397 2.776770 6.483672 4.007961 1.094795 7.488583 7.180011 4.740889 4.397983 5.668787 5.376795 5.922375 5.226793 3.773766 2.508904 4.938757 5.624909 4.872478 4.434849 2.554997 3.078783 6.608472 1.766124 1.766272 0.000000 8.893794 2.810103 4.572819 5.582780 3.372197 4.242647 5.246599 2.190258 5.492828 6.848272 1.095161 2.794663 5.994120 6.255879 7.105111 7.325484 7.681761 2.589184 4.429259 6.014017 3.985630 2.882698 4.443363 4.772373 6.228993 5.193338 3.093614 6.808426 7.337680 7.639886 0.000000 9.440336 3.510019 5.485306 6.351210 4.014780 4.731921 6.024786 2.184178 6.294440 7.780124 1.095234 2.724841 7.007239 6.718170 7.998965 7.739240 8.307733 3.783106 5.653844 6.495999 4.173399 3.626628 4.897875 4.892119 6.887489 6.241230 2.520443 7.949644 8.232367 8.483955 1.764864 0.000000 7.694226 2.824283 4.093651 5.202229 2.675510 4.252235 5.260120 2.191827 4.673789 6.558660 1.095737 3.473906 5.326278 5.113456 6.255735 6.069093 6.562923 3.174619 4.337013 5.361665 2.891953 2.015991 4.788691 4.440770 6.237476 5.518699 2.504890 6.757664 6.850062 7.379077 1.766859 1.764073 0.000000 10.525862 2.805900 5.250963 5.575702 4.239425 3.363148 4.561697 2.190112 6.596908 6.833899 2.798821 1.095214 7.367309 7.334193 8.664395 8.630163 9.204831 2.587408 5.118582 6.006331 4.767098 4.445466 2.870191 3.974242 5.223322 4.461265 3.093423 6.793770 7.635129 7.312860 2.645205 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5.185078 5.435030 3.962864 3.052041 4.498336 1.550228 6.476035 6.844364 2.527105 0.000000 3.754598 4.929403 2.565042 3.676006 3.605248 5.554779 4.944327 6.106434 1.415944 3.746077 6.117645 7.434182 0.000000 3.701057 4.628008 2.571107 3.180821 3.165094 4.963310 4.604552 5.594618 1.422179 3.698925 5.901998 7.021090 2.427539 0.000000 2.481329 6.216436 3.872880 4.869065 4.792522 6.850021 6.245542 7.285088 2.470794 4.782523 7.177609 8.684738 1.413687 2.817310 0.000000 2.405778 5.974020 3.872837 4.498289 4.464267 6.370379 5.972356 6.854313 2.471469 4.740284 6.990685 8.326728 2.817934 1.408055 2.450403 0.000000 1.409371 6.656097 4.379788 5.199008 5.138229 7.192925 6.676583 7.607696 2.851851 5.201788 7.563764 9.078189 2.441776 2.438179 1.413962 1.413989 0.000000 8.352714 1.114930 2.847685 3.424734 2.171289 2.169416 2.817157 2.174088 4.228532 4.630748 2.807079 2.815314 4.955847 5.181673 6.310277 6.486849 6.968242 0.000000 6.231489 2.821890 1.112746 2.160312 2.168055 3.334121 2.753348 4.265852 2.147155 2.790197 4.656636 5.304203 2.605191 3.458777 4.017697 4.618544 4.837372 2.611507 0.000000 6.432912 3.406874 2.174886 1.112596 2.805216 2.814445 2.164469 4.629369 2.820224 2.169468 5.640616 5.633434 4.114784 2.891948 5.122672 4.189383 5.147795 4.062803 3.071788 0.000000 6.346984 2.179744 2.189186 2.848452 1.111205 2.812254 3.367590 2.794679 2.782580 4.281199 3.371515 4.233562 4.039633 2.869282 5.031769 4.138910 5.067483 3.087308 3.088057 2.629255 0.000000 6.270114 2.198296 2.172028 3.512613 1.105540 3.498584 3.952946 2.826782 2.715986 4.742797 2.695737 4.273033 3.454367 3.406377 4.539682 4.500637 4.974622 2.506953 2.489296 3.800641 1.776105 0.000000 9.654640 2.197179 3.993549 3.522335 3.497497 1.105863 2.173328 2.839393 5.467323 4.717916 4.276112 2.694486 6.531697 6.066026 7.864377 7.473488 8.270095 2.498464 4.148086 3.812553 3.830714 4.356557 0.000000 8.545956 2.179701 3.412150 2.863458 2.814688 1.111535 2.183018 2.797722 4.630652 4.273041 4.244714 3.349444 5.917816 4.852195 7.099301 6.225506 7.225470 3.085705 4.033096 2.645536 2.642512 3.830527 1.780002 0.000000 8.698288 3.525943 3.504297 2.182928 3.959732 2.185958 1.108459 4.768762 4.746178 2.763484 6.084987 5.106292 5.790178 5.262581 7.024015 6.586190 7.362881 3.821469 3.766070 2.496622 4.200525 5.005722 2.500221 2.505778 0.000000 8.393119 2.847889 2.811384 2.175083 3.359135 2.179448 1.111399 4.293742 4.227769 2.761318 5.329031 4.680245 4.988324 5.173424 6.354836 6.497353 7.001516 2.640140 2.561262 3.080383 4.049223 4.182367 2.487264 3.096840 1.778488 0.000000 8.794072 2.171539 4.247813 4.617146 2.800822 2.818580 4.234094 1.112778 5.227173 6.157645 2.168146 2.167909 6.360005 5.414512 7.435858 6.634200 7.551076 3.078957 4.776540 4.477169 2.553442 3.162808 3.195609 2.570450 4.912030 4.807245 0.000000 6.828376 4.658599 2.837841 2.195034 4.263500 4.261567 2.827186 6.218229 3.413254 1.107917 6.988082 6.988419 3.759034 4.355955 4.873316 5.346724 5.564003 4.541358 2.593262 3.099049 4.831139 4.921652 4.912252 4.834337 3.153826 2.582863 6.575892 0.000000 5.526522 5.135467 2.852471 2.205292 4.303422 4.772983 3.518810 6.591076 2.740585 1.104208 7.329075 7.609348 3.272503 3.169170 4.055824 3.967584 4.351384 5.349977 3.184523 2.520124 4.509833 4.965534 5.653500 4.984708 3.772033 3.792596 6.684031 1.787259 0.000000 7.274677 5.084618 3.541329 2.195639 4.759891 4.228230 2.775032 6.540617 4.082725 1.106343 7.576842 7.249941 4.821100 4.518060 5.779951 5.522050 6.082047 5.292839 3.792790 2.527435 4.974911 5.654419 4.868121 4.450616 2.529471 3.077705 6.644020 1.787148 1.789657 0.000000 9.006460 2.823697 4.624754 5.635895 3.383986 4.268442 5.288216 2.200241 5.539250 6.933887 1.107876 2.839325 6.076398 6.291030 7.189246 7.370883 7.769974 2.589495 4.497745 6.040373 3.987417 2.899038 4.478523 4.790460 6.272663 5.228804 3.097555 6.888926 7.447492 7.704024 0.000000 9.630192 3.544059 5.584946 6.443641 4.089444 4.778506 6.088670 2.197269 6.406487 7.897836 1.105995 2.705881 7.156252 6.819661 8.155143 7.856609 8.469318 3.796039 5.760806 6.564335 4.238267 3.730679 4.947106 4.930790 6.949418 6.297893 2.544969 8.061695 8.376494 8.575673 1.786934 0.000000 7.859689 2.896148 4.217239 5.321847 2.770873 4.334610 5.359927 2.220326 4.793150 6.708985 1.103793 3.506863 5.486238 5.198019 6.410128 6.161340 6.707668 3.243809 4.476640 5.446758 2.948225 2.143556 4.874257 4.503864 6.335433 5.614098 2.503461 6.905198 7.022471 7.512344 1.788697 1.781358 0.000000 10.695584 2.818214 5.320487 5.629219 4.268818 3.359796 4.595205 2.201018 6.676492 6.915761 2.844575 1.107868 7.482804 7.417774 8.789223 8.729525 9.344721 2.596076 5.205720 6.028003 4.785488 4.491299 2.865587 3.953103 5.248057 4.508576 3.097624 6.883452 7.737282 7.352872 2.710346 3.124665 3.884697 0.000000 11.065398 3.542018 6.114945 6.443938 4.772411 4.087323 5.570812 2.197141 7.311681 7.889217 2.701968 1.105991 8.259788 7.767370 9.450341 9.015636 9.787192 3.799336 6.271041 6.560981 4.923107 4.939318 3.736765 4.225545 6.153592 5.784686 2.547934 8.061875 8.612768 8.303214 3.111471 2.409089 3.705791 1.786862 0.000000 10.759874 2.895604 5.393986 5.323442 4.323734 2.765033 4.215645 2.219902 6.751123 6.693036 3.506108 1.103945 7.816788 7.219737 9.089156 8.571943 9.420493 3.261558 5.593251 5.436027 4.479476 4.866207 2.157927 2.914642 4.602135 4.506796 2.499454 6.911398 7.525797 6.934631 3.881695 3.705971 4.383252 1.788553 1.781805 0.000000 4.645479 4.925131 2.764826 3.904709 3.829544 5.609688 4.945048 6.158758 2.173705 3.882821 6.113779 7.364228 1.096905 3.425164 2.170333 3.914806 3.431617 4.704048 2.337363 4.587515 4.513654 3.612776 6.476503 6.162088 5.837207 4.744211 6.594086 3.581141 3.613841 4.975401 5.877757 7.179405 5.606149 7.249926 8.221780 7.793159 0.000000 4.564902 4.376145 2.779733 3.035365 3.060527 4.516625 4.324873 5.221956 2.183794 3.805820 5.725369 6.604249 3.426785 1.096646 3.913857 2.160220 3.424848 5.125113 3.840122 2.400421 2.437933 3.533470 5.614365 4.183902 4.868895 5.091597 4.860222 4.639204 3.448947 4.442718 6.271413 6.570473 5.093963 7.133870 7.317707 6.689568 4.339537 0.000000 2.748185 7.042941 4.747026 5.767859 5.681495 7.736475 7.084589 8.111868 3.461144 5.542490 7.890911 9.478086 2.182643 3.915636 1.098342 3.448210 2.186076 7.007709 4.692999 6.122520 6.021097 5.327609 8.708740 8.069805 7.875012 7.065794 8.346956 5.464755 4.819190 6.537254 7.787111 8.862540 7.129725 9.493510 10.238525 9.935808 2.498703 5.012198 0.000000 2.596581 6.677473 4.759703 5.221681 5.200296 6.990642 6.671064 7.433477 3.468910 5.489538 7.602043 8.908619 3.912068 2.189815 3.433545 1.094277 2.165716 7.303991 5.599537 4.714207 4.677312 5.280459 8.094654 6.688216 7.190607 7.308342 7.065218 6.211064 4.695339 6.141865 8.096473 8.385269 6.742101 9.413404 9.536278 9.103793 5.008886 2.507815 4.341308 0.000000 0.989319 8.521804 6.240258 7.085068 7.011435 9.130687 8.560094 9.438478 4.730159 6.889488 9.226317 10.918163 3.942947 4.420571 2.541601 3.245029 1.986865 8.735444 6.528975 7.090358 6.993654 6.705780 10.192756 9.204509 9.239625 8.786437 9.420650 7.114617 5.956916 7.740664 9.347912 10.094277 8.313053 11.128541 11.593860 11.325688 4.661947 5.370499 2.386138 3.567897 0.000000 0.8204637 0.2250463 0.1930327 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= 213 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10234 LenP2D= 33177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.10D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.948372918478 -698.075842578056 -0.127469659578 -698.351011530945 -0.275168952889 -698.356460808484 -0.005449277540 -698.369752827278 -0.013292018794 -698.370557902071 -0.000805074793 -698.370584495483 -0.000026593412 -698.370591088967 -0.000006593484 -698.370505692712 0.000085396256 -698.370505368351 0.000000324361 -698.370506015848 -0.000000647497 -698.370506076950 -0.000000061102 -698.370506088637 -0.000000011687 -698.370506088895 -0.000000000259 -698.370506088941 -0.000000000046 -698.370506088937 0.000000000004 -698.370506089 16 6.952180610962e+02 -4.074398800243e+03 1.455114773668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.40107944e-02 3.02735410e-02 5.87134367e-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 37 38 39 40 41 8 6 6 6 6 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 0.024371140 -0.007090207 -0.004332329 -0.002340639 -0.004185112 -0.008583208 0.000161561 -0.000697690 -0.002761592 -0.002355829 0.004091933 0.004062740 -0.003126914 -0.002056136 0.007847145 -0.006441632 0.003198758 0.005007404 -0.000717697 0.003001210 -0.006510726 -0.000444241 -0.000025136 0.001880514 -0.009199191 0.003894354 0.007984152 0.005752582 0.000113944 -0.004573408 0.002321022 -0.003664150 -0.003831793 -0.002350146 0.000488923 -0.004910196 -0.000817490 0.000204074 0.004965326 -0.005491303 0.000907699 -0.004546749 -0.001324770 0.000032496 -0.001093275 -0.000273612 0.000052708 -0.000352271 0.000173820 -0.000130532 -0.003607766 0.000021405 -0.000474892 -0.001672062 0.001074581 -0.000215428 -0.004985664 -0.001331204 -0.000361391 0.003421854 -0.000300271 0.001166975 -0.002955115 0.001512690 0.001984219 0.000634884 0.000718658 0.000962223 0.000590283 0.001689674 -0.001660559 -0.002443083 0.000356361 0.001960892 -0.001253742 0.001054004 -0.001125934 0.002883001 0.000246598 0.001301809 0.003438194 -0.002586579 0.000003095 0.007950927 0.005066178 -0.000596840 -0.000696986 -0.002428102 0.006384214 -0.003560874 -0.001225526 0.002355806 0.007736882 -0.004745682 -0.004921648 -0.002357322 0.004201798 -0.003182165 -0.000993105 0.000070106 0.001215546 0.008007419 -0.003873810 -0.005639197 -0.002086739 -0.002833736 0.003812238 -0.003061227 -0.002775423 0.001126721 0.003406136 -0.001977141 0.000419301 -0.003120657 0.006352917 -0.001512819 0.006513998 0.002924498 -0.000951028 -0.003217693 0.000891345 -0.000188272 0.001176725 0.024371140 0.004117583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.376750087269 -698.376771265772 -0.000021178503 -698.376771203517 0.000000062256 -698.376771320806 -0.000000117289 -698.376771325596 -0.000000004790 -698.376771326783 -0.000000001187 -698.376771326836 -0.000000000052 -698.376771326891 -0.000000000055 -698.376771327 8 6.945697921834e+02 -4.044471172443e+03 1.440510429718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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= 23871 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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 1.13231 0.85944 0.94850 0.89972 1.01710 1.29629 1.13932 0.27167 0.51672 0.35579 1.17436 0.81407 0.72188 0.57059 0.85720 0.85848 0.88825 -0.00774 -0.01132 0.09418 1.17431 0.81394 0.71703 0.65611 0.85816 0.86412 0.90155 0.01910 0.05122 0.19096 1.17435 0.81411 0.72389 0.55588 0.86139 0.85364 0.89108 0.01266 0.01234 0.13217 1.17430 0.81409 0.72012 0.66907 0.86228 0.88722 0.90576 0.08293 0.18630 0.23937 1.17429 0.81417 0.72049 0.65276 0.90095 0.86416 0.89364 0.17498 0.09035 0.19155 1.17430 0.81415 0.72092 0.64402 0.86077 0.88796 0.90540 0.07863 0.15594 0.20451 1.17437 0.81411 0.72326 0.56704 0.85183 0.85208 0.89408 0.01155 0.03027 0.12787 1.17438 0.81391 0.75071 0.42538 0.89735 0.78185 0.90626 -0.12300 0.17876 -0.35563 1.17425 0.81427 0.72343 0.71585 0.91219 0.88757 0.90671 0.21460 0.18437 0.21844 1.17426 0.81430 0.72410 0.70327 0.91988 0.87941 0.90192 0.23712 0.17161 0.21447 1.17426 0.81429 0.72412 0.70425 0.87057 0.91774 0.91245 0.15368 0.22986 0.24084 1.17440 0.81401 0.75181 0.55719 0.90080 0.77548 0.93286 0.11485 0.24115 0.19419 1.17438 0.81400 0.75043 0.54537 0.91065 0.77300 0.93072 0.11161 0.23482 0.13458 1.17433 0.81413 0.74280 0.53812 0.91454 0.81680 0.90259 0.15132 0.26804 0.06441 1.17434 0.81409 0.74759 0.55397 0.90752 0.79683 0.92508 0.07151 0.24046 0.14161 1.17448 0.81404 0.77481 0.32832 0.76280 0.80451 0.95675 -0.00592 0.18439 -0.06758 0.51494 0.29756 0.51572 0.28710 0.51695 0.28754 0.51364 0.28693 0.51674 0.25710 0.51713 0.27288 0.51284 0.29830 0.51457 0.29013 0.51289 0.29637 0.51607 0.28813 0.51040 0.28782 0.51043 0.25261 0.51127 0.27929 0.51005 0.28494 0.51128 0.27973 0.51393 0.25693 0.51015 0.28373 0.51123 0.27977 0.51399 0.26023 0.51671 0.25097 0.51696 0.25311 0.51374 0.27087 0.51182 0.24206 0.48561 0.16309 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 O C C C C 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 -0.436874 0.040054 -0.246505 -0.031525 -0.541426 -0.477348 -0.446590 -0.046447 0.550019 -0.751689 -0.740335 -0.742068 -0.456756 -0.379555 -0.387078 -0.373010 0.273394 0.187502 0.197185 0.195511 0.199435 0.226161 0.209987 0.188856 0.195295 0.190746 0.195791 0.201780 0.236959 0.209442 0.205007 0.208995 0.229139 0.206119 0.208994 0.225778 0.232315 0.229932 0.215394 0.246117 0.351297 0.00000 -1.79164514e-01 6.62976278e-02 5.92139041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4554 0.1685 1.5051 1.5815 -101.9733 -109.0401 -99.8034 -1.6699 10.1854 -1.6726 1.6323 -5.4345 3.8022 -1.6699 10.1854 -1.6726 98.0595 -1.4367 -2.7018 6.5219 -15.1346 59.0045 26.2243 -1.6383 -2.5141 -12.4031 -5475.8996 -1579.1777 -442.4583 -154.9458 364.3487 -65.6623 -0.3316 -7.8765 14.2107 -1235.1084 -1003.6689 -347.2149 -62.4313 20.1336 -34.2295 0 -698.3767713 6.943E-9 3.035E-5 1.2135484,-4.0404065,2.8268581,-1.2415171,7.5725959,-1.2435222 C01 [X(C16H24O1)] -0.1791645 0.0662976 0.592139 @ -0.000017195 -0.000003508 0.000036163 0.000043445 0.000066080 0.000059781 -0.000026731 -0.000061909 0.000088897 -0.000021710 0.000020660 -0.000070522 0.000038512 0.000048418 -0.000033644 0.000049511 0.000016823 -0.000006109 0.000004794 -0.000028560 0.000039536 -0.000086465 -0.000085085 -0.000018335 0.000015711 0.000017012 -0.000058772 -0.000042753 -0.000027177 0.000028479 -0.000058235 0.000079408 -0.000020245 0.000067540 -0.000046924 0.000017376 -0.000035287 0.000027047 0.000047201 -0.000056716 0.000012210 0.000010774 0.000045589 -0.000017936 0.000051457 0.000079944 -0.000023995 -0.000054848 0.000021494 -0.000005684 -0.000000900 0.000008834 -0.000000883 -0.000005278 0.000002614 -0.000009757 -0.000003568 0.000009991 0.000001895 0.000006919 -0.000012045 -0.000010066 0.000003095 0.000016441 -0.000003766 -0.000005867 0.000007915 0.000023985 -0.000004801 -0.000007180 0.000018274 0.000003758 0.000015089 0.000016932 -0.000000286 -0.000002689 0.000013942 -0.000002827 -0.000020019 -0.000012505 -0.000001987 0.000018838 -0.000003042 0.000013834 0.000027483 0.000003035 0.000001446 0.000009160 0.000010236 -0.000002407 -0.000007726 -0.000001959 -0.000003255 -0.000010143 -0.000013543 -0.000015878 0.000004501 -0.000005693 -0.000017091 -0.000006849 -0.000002113 0.000004093 -0.000005968 -0.000002964 -0.000008422 -0.000004860 -0.000002453 -0.000013389 -0.000009417 -0.000009043 0.000005955 -0.000011389 0.000002635 -0.000005493 -0.000003541 -0.000007173 -0.000012262 -0.000008470 0.000002877 -0.000000290 -0.000032015 0.000004270 -0.000052289 208.17059999999992 AuxInfo=1/0/N:11,12,10,7,6,13,14,15,16,5,8,4,9,2,17,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s4s6;s2;s3;s4;s8;s8;s9;s9;s13;s14;s1s15s16;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000225564 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:11,12,10,7,6,13,14,15,16,5,8,4,9,2,17,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s4s6;s2;s3;s4;s8;s8;s9;s9;s13;s14;s1s15s16;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2589.inp" -scrdir="/scratch/" chk=000225564-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 000225564 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 16 12 12 12 12 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 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 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 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 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| 0.000151 0.000034 0.028535 0.007486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.135899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.0141714912 218 504 218 64 64 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 41 41 41 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 0 208.17059999999992 AuxInfo=1/0/N:11,12,10,7,6,13,14,15,16,5,8,4,9,2,17,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s4s6;s2;s3;s4;s8;s8;s9;s9;s13;s14;s1s15s16;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.026069 0.000000 5.787632 2.602321 0.000000 6.555917 3.051196 1.561006 0.000000 6.492830 1.551143 1.558088 2.569397 0.000000 8.569654 1.551454 2.993129 2.579438 2.528084 0.000000 8.054736 2.569687 2.540273 1.548178 2.949250 1.544471 0.000000 8.906051 1.563162 3.987718 4.497610 2.582028 2.588392 3.965256 0.000000 4.259885 3.940525 1.527959 2.577476 2.540114 4.419232 3.921902 5.121167 0.000000 6.462452 4.478431 2.579007 1.543917 3.952567 3.938329 2.547148 5.983405 3.062548 0.000000 8.780497 2.585478 4.515232 5.436251 3.060005 3.968731 5.155124 1.550188 5.378665 6.855918 0.000000 10.402354 2.583012 5.185078 5.435030 3.962863 3.052041 4.498335 1.550228 6.476034 6.844363 2.527105 0.000000 3.754599 4.929403 2.565042 3.676006 3.605248 5.554779 4.944327 6.106434 1.415944 3.746077 6.117646 7.434182 0.000000 3.701057 4.628007 2.571106 3.180821 3.165094 4.963309 4.604552 5.594618 1.422179 3.698925 5.901998 7.021089 2.427539 0.000000 2.481329 6.216436 3.872880 4.869065 4.792522 6.850021 6.245542 7.285088 2.470794 4.782524 7.177610 8.684738 1.413687 2.817310 0.000000 2.405779 5.974020 3.872837 4.498290 4.464268 6.370378 5.972357 6.854313 2.471470 4.740285 6.990685 8.326728 2.817934 1.408055 2.450404 0.000000 1.409371 6.656097 4.379788 5.199009 5.138229 7.192924 6.676583 7.607696 2.851852 5.201788 7.563764 9.078189 2.441776 2.438180 1.413962 1.413989 0.000000 8.352715 1.114930 2.847686 3.424734 2.171289 2.169416 2.817157 2.174088 4.228532 4.630748 2.807079 2.815313 4.955847 5.181672 6.310277 6.486849 6.968242 0.000000 6.231489 2.821890 1.112747 2.160312 2.168056 3.334121 2.753348 4.265852 2.147155 2.790197 4.656637 5.304203 2.605190 3.458776 4.017697 4.618544 4.837372 2.611508 0.000000 6.432912 3.406874 2.174887 1.112597 2.805216 2.814445 2.164470 4.629369 2.820224 2.169469 5.640616 5.633434 4.114785 2.891948 5.122673 4.189384 5.147795 4.062803 3.071789 0.000000 6.346984 2.179744 2.189186 2.848453 1.111205 2.812255 3.367591 2.794680 2.782580 4.281199 3.371514 4.233562 4.039634 2.869281 5.031768 4.138910 5.067483 3.087308 3.088057 2.629256 0.000000 6.270115 2.198295 2.172028 3.512613 1.105540 3.498584 3.952945 2.826782 2.715986 4.742797 2.695737 4.273032 3.454367 3.406377 4.539683 4.500637 4.974623 2.506953 2.489296 3.800641 1.776105 0.000000 9.654640 2.197178 3.993549 3.522334 3.497496 1.105863 2.173327 2.839392 5.467322 4.717915 4.276111 2.694486 6.531696 6.066026 7.864376 7.473488 8.270095 2.498463 4.148085 3.812553 3.830714 4.356556 0.000000 8.545956 2.179701 3.412149 2.863458 2.814687 1.111534 2.183018 2.797722 4.630652 4.273041 4.244713 3.349444 5.917816 4.852194 7.099301 6.225505 7.225470 3.085705 4.033096 2.645536 2.642511 3.830526 1.780002 0.000000 8.698288 3.525942 3.504297 2.182927 3.959731 2.185957 1.108459 4.768762 4.746178 2.763483 6.084986 5.106292 5.790178 5.262580 7.024015 6.586190 7.362881 3.821469 3.766069 2.496622 4.200525 5.005722 2.500221 2.505778 0.000000 8.393120 2.847888 2.811384 2.175083 3.359135 2.179447 1.111398 4.293741 4.227768 2.761318 5.329030 4.680244 4.988324 5.173424 6.354836 6.497353 7.001516 2.640140 2.561263 3.080383 4.049223 4.182367 2.487263 3.096839 1.778487 0.000000 8.794073 2.171540 4.247813 4.617146 2.800822 2.818580 4.234093 1.112778 5.227173 6.157645 2.168146 2.167909 6.360005 5.414512 7.435859 6.634201 7.551076 3.078957 4.776541 4.477169 2.553442 3.162808 3.195609 2.570449 4.912030 4.807245 0.000000 6.828376 4.658598 2.837841 2.195033 4.263499 4.261566 2.827186 6.218228 3.413253 1.107916 6.988082 6.988418 3.759034 4.355954 4.873316 5.346723 5.564002 4.541358 2.593261 3.099049 4.831139 4.921651 4.912252 4.834336 3.153826 2.582864 6.575892 0.000000 5.526522 5.135467 2.852471 2.205292 4.303422 4.772982 3.518810 6.591076 2.740585 1.104209 7.329075 7.609347 3.272503 3.169170 4.055824 3.967584 4.351384 5.349977 3.184522 2.520124 4.509833 4.965534 5.653500 4.984708 3.772033 3.792596 6.684032 1.787259 0.000000 7.274678 5.084618 3.541329 2.195639 4.759891 4.228229 2.775032 6.540617 4.082725 1.106343 7.576842 7.249941 4.821100 4.518059 5.779951 5.522050 6.082047 5.292839 3.792790 2.527435 4.974911 5.654420 4.868120 4.450616 2.529471 3.077705 6.644020 1.787148 1.789658 0.000000 9.006461 2.823698 4.624754 5.635896 3.383986 4.268443 5.288216 2.200242 5.539250 6.933887 1.107877 2.839325 6.076399 6.291030 7.189247 7.370883 7.769975 2.589495 4.497746 6.040373 3.987418 2.899038 4.478523 4.790461 6.272663 5.228804 3.097555 6.888926 7.447493 7.704024 0.000000 9.630193 3.544060 5.584946 6.443641 4.089444 4.778507 6.088670 2.197270 6.406487 7.897836 1.105995 2.705881 7.156253 6.819661 8.155144 7.856609 8.469319 3.796040 5.760806 6.564335 4.238267 3.730679 4.947106 4.930790 6.949418 6.297893 2.544969 8.061695 8.376494 8.575673 1.786934 0.000000 7.859689 2.896148 4.217238 5.321847 2.770873 4.334610 5.359927 2.220326 4.793150 6.708985 1.103793 3.506863 5.486239 5.198019 6.410128 6.161340 6.707669 3.243809 4.476640 5.446758 2.948225 2.143556 4.874257 4.503864 6.335432 5.614098 2.503461 6.905197 7.022471 7.512344 1.788697 1.781357 0.000000 10.695584 2.818214 5.320487 5.629218 4.268817 3.359797 4.595205 2.201018 6.676492 6.915760 2.844574 1.107867 7.482804 7.417773 8.789222 8.729524 9.344720 2.596076 5.205720 6.028003 4.785488 4.491298 2.865587 3.953103 5.248056 4.508575 3.097623 6.883452 7.737282 7.352872 2.710346 3.124664 3.884696 0.000000 11.065398 3.542019 6.114945 6.443938 4.772411 4.087323 5.570812 2.197141 7.311680 7.889217 2.701968 1.105992 8.259788 7.767370 9.450341 9.015636 9.787192 3.799336 6.271042 6.560980 4.923107 4.939317 3.736765 4.225545 6.153591 5.784685 2.547933 8.061875 8.612768 8.303214 3.111472 2.409089 3.705790 1.786862 0.000000 10.759875 2.895604 5.393987 5.323443 4.323734 2.765034 4.215645 2.219902 6.751123 6.693036 3.506108 1.103944 7.816788 7.219737 9.089156 8.571944 9.420493 3.261558 5.593252 5.436027 4.479477 4.866206 2.157928 2.914643 4.602136 4.506796 2.499454 6.911398 7.525797 6.934632 3.881696 3.705971 4.383252 1.788553 1.781804 0.000000 4.645480 4.925131 2.764827 3.904709 3.829545 5.609688 4.945048 6.158758 2.173706 3.882821 6.113780 7.364229 1.096905 3.425165 2.170333 3.914806 3.431617 4.704049 2.337363 4.587516 4.513654 3.612777 6.476503 6.162088 5.837207 4.744212 6.594087 3.581140 3.613840 4.975401 5.877758 7.179405 5.606150 7.249927 8.221780 7.793160 0.000000 4.564903 4.376144 2.779732 3.035365 3.060527 4.516624 4.324873 5.221956 2.183794 3.805820 5.725369 6.604248 3.426786 1.096646 3.913857 2.160220 3.424848 5.125113 3.840121 2.400420 2.437932 3.533470 5.614364 4.183901 4.868894 5.091596 4.860222 4.639203 3.448947 4.442718 6.271413 6.570474 5.093963 7.133870 7.317706 6.689568 4.339538 0.000000 2.748186 7.042941 4.747025 5.767858 5.681495 7.736474 7.084589 8.111867 3.461144 5.542489 7.890911 9.478085 2.182642 3.915636 1.098342 3.448210 2.186076 7.007708 4.692998 6.122520 6.021096 5.327609 8.708739 8.069804 7.875011 7.065793 8.346956 5.464754 4.819189 6.537254 7.787110 8.862540 7.129725 9.493509 10.238525 9.935808 2.498702 5.012197 0.000000 2.596580 6.677473 4.759702 5.221682 5.200296 6.990641 6.671064 7.433477 3.468910 5.489538 7.602043 8.908619 3.912068 2.189815 3.433545 1.094276 2.165716 7.303991 5.599537 4.714207 4.677312 5.280460 8.094654 6.688215 7.190607 7.308342 7.065218 6.211064 4.695339 6.141865 8.096473 8.385269 6.742101 9.413403 9.536278 9.103794 5.008886 2.507816 4.341308 0.000000 0.989319 8.521804 6.240258 7.085068 7.011436 9.130687 8.560095 9.438478 4.730160 6.889489 9.226317 10.918163 3.942947 4.420572 2.541601 3.245030 1.986866 8.735444 6.528976 7.090359 6.993654 6.705781 10.192756 9.204509 9.239625 8.786438 9.420650 7.114617 5.956916 7.740665 9.347913 10.094277 8.313054 11.128541 11.593861 11.325688 4.661947 5.370500 2.386139 3.567897 0.000000 C16H24O 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 0 208.17059999999992 AuxInfo=1/0/N:11,12,10,7,6,13,14,15,16,5,8,4,9,2,17,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3/rA:41OCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s4s6;s2;s3;s4;s8;s8;s9;s9;s13;s14;s1s15s16;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8204637 0.2250463 0.1930327 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= 11325 NPrTT= 56374 LenC2= 10234 LenP2D= 33177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.10D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.977131862669 -698.096583719226 -0.119451856557 -698.357244079007 -0.260660359781 -698.362544510245 -0.005300431238 -698.375838990108 -0.013294479863 -698.376648322205 -0.000809332097 -698.376678305729 -0.000029983524 -698.376685225729 -0.000006920000 -698.376801846674 -0.000116620944 -698.376801564267 0.000000282407 -698.376802190164 -0.000000625897 -698.376802257736 -0.000000067573 -698.376802270606 -0.000000012870 -698.376802270854 -0.000000000248 -698.376802270936 -0.000000000082 -698.376802270963 -0.000000000027 -698.376802271 16 6.945696513006e+02 -4.044470934935e+03 1.440510309872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187762. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 2.89D+02 1.07D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 7.64D+01 2.25D+00. 123 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 2.26D-01 5.36D-02. 123 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 5.61D-05 6.98D-04. 56 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 5.73D-09 8.53D-06. 3 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 6.40D-13 8.75D-08. 1 vectors produced by pass 6 Test12= 9.86D-15 1.00D-09 XBig12= 6.55D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 552 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.712 -14.049 146.180 2.584 0.795 149.745 342.955 -40.582 218.281 -0.953 6.548 313.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3211.700S Sat Dec 9 20:19:53 2017 -18.78856 -9.96303 -9.90600 -9.90280 -9.90212 -9.90065 -9.89948 -9.89694 -9.89528 -9.89300 -9.89098 -9.88291 -9.88184 -9.88161 -9.87530 -9.87465 -9.87167 -0.96508 -0.77695 -0.75325 -0.71817 -0.68619 -0.67486 -0.66486 -0.64294 -0.60543 -0.59731 -0.56539 -0.54652 -0.53020 -0.52247 -0.49378 -0.48942 -0.48475 -0.42970 -0.41785 -0.40358 -0.39599 -0.38987 -0.37882 -0.37754 -0.37388 -0.37151 -0.35987 -0.35150 -0.34667 -0.33601 -0.32937 -0.32650 -0.32305 -0.31574 -0.29885 -0.29535 -0.29110 -0.28840 -0.28772 -0.28391 -0.27433 -0.26824 -0.26295 -0.24663 -0.24233 -0.22399 -0.18752 -0.03632 -0.02015 0.03493 0.08216 0.08608 0.09244 0.09617 0.10138 0.10444 0.11046 0.11731 0.11905 0.12681 0.13745 0.14253 0.14462 0.15256 0.15581 0.15868 0.16212 0.16756 0.16799 0.17039 0.17471 0.17993 0.18570 0.19136 0.19434 0.19972 0.20205 0.20536 0.21578 0.21778 0.22158 0.22391 0.23048 0.24456 0.25248 0.26240 0.26650 0.27846 0.28311 0.28743 0.29436 0.29722 0.30497 0.31024 0.31510 0.32221 0.33025 0.33647 0.34014 0.34356 0.35234 0.35786 0.36925 0.37376 0.38249 0.38671 0.39454 0.39560 0.39841 0.41046 0.42253 0.42699 0.43379 0.43772 0.44845 0.45245 0.46846 0.47728 0.48657 0.49531 0.50718 0.50763 0.51189 0.52081 0.52526 0.53937 0.55070 0.57447 0.58453 0.60188 0.62208 0.63212 0.65736 0.66854 0.69805 0.70842 0.71781 0.72718 0.73575 0.74127 0.80551 0.82359 0.85158 0.85579 0.88234 0.89748 0.90860 0.91867 0.94781 0.95693 0.96633 0.99062 1.00004 1.01324 1.03133 1.05152 1.05402 1.05797 1.06378 1.07687 1.09399 1.10286 1.10473 1.11110 1.13229 1.14406 1.14977 1.16283 1.18020 1.19278 1.20029 1.20832 1.23978 1.26818 1.28518 1.32554 1.35195 1.35315 1.39447 1.47348 1.48926 1.52608 1.55386 1.72774 22.32927 22.48475 22.54537 22.56280 22.58250 22.62346 22.63222 22.65094 22.65754 22.68268 22.69155 22.70001 22.71491 22.72250 22.74882 22.78898 41.52321 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 O C C C C 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 -0.436876 0.039912 -0.246458 -0.031654 -0.541409 -0.477328 -0.446528 -0.046456 0.549977 -0.751656 -0.740316 -0.742088 -0.456790 -0.379537 -0.387089 -0.372990 0.273389 0.187548 0.197176 0.195549 0.199454 0.226170 0.209991 0.188855 0.195289 0.190743 0.195811 0.201775 0.236953 0.209434 0.205004 0.208987 0.229143 0.206129 0.208996 0.225790 0.232333 0.229954 0.215399 0.246116 0.351300 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 O C C C C C C C C C C C C C C C C -0.085576 0.227460 -0.049282 0.163895 -0.115786 -0.078483 -0.060496 0.149355 0.549977 -0.103494 -0.097181 -0.101173 -0.224457 -0.149583 -0.171690 -0.126874 0.273389 0.00000 -1.77499869e-01 6.23076706e-02 5.93077602e-01 2.24712439e+02 -1.40494506e+01 1.46180222e+02 2.58448794e+00 7.95287385e-01 1.49744505e+02 -7.8042 -0.0003 0.0005 0.0009 8.3413 12.4990 33.1618 35.9958 51.5997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1431 35.9310 51.4917 74.4075 84.4189 144.9653 177.3569 183.7425 193.3914 205.4975 219.0008 231.3049 243.2478 303.7579 332.4213 349.2535 353.6287 369.9278 378.2670 411.3608 411.8032 422.6129 432.0567 471.1639 492.3758 529.7900 559.2655 562.5303 635.7517 730.6728 751.4576 776.4539 804.4542 816.2738 826.9233 834.5571 861.0003 871.3008 913.0535 915.7914 928.1305 937.4519 942.8039 956.9917 960.2556 984.0245 1003.5039 1026.6139 1032.9016 1070.7218 1095.6990 1099.8181 1102.5069 1106.4538 1140.3845 1144.7815 1152.3073 1169.7860 1178.1130 1181.0842 1203.2140 1225.9792 1239.3804 1245.1388 1264.6522 1271.6229 1290.8645 1300.1168 1302.7543 1311.8561 1321.7744 1328.4296 1329.7731 1339.8523 1350.7098 1359.1918 1380.3944 1385.7515 1391.2465 1397.2631 1426.8960 1457.8798 1461.8359 1467.5520 1469.7535 1473.3235 1477.1787 1478.5423 1483.5386 1496.8696 1502.3669 1596.7320 1625.2993 2919.1955 2935.1655 2944.9137 2946.3340 2954.3277 2956.8245 2964.6218 2968.3294 2968.9676 2972.7077 3016.5989 3034.9718 3041.2698 3056.4314 3056.6233 3064.4062 3077.4802 3078.6220 3081.9996 3105.9641 3125.9638 3132.6830 3166.0906 3580.6789 3.4638 2.6539 4.5318 2.7711 3.1559 3.3137 2.0897 2.1773 1.2131 1.7136 1.8583 1.5467 2.2357 2.5662 3.0414 1.1447 2.4329 2.3501 3.4334 2.8888 2.5843 2.7155 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