Gaussian 09 GINC-KIMIK2032 CBGUSER 000131513 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 358.00726099999986 0 1 AuxInfo=1/0/N:21,22,12,17,18,15,16,13,19,20,14,1,2,10,11,8,9,7,4,5,6,3/E:(1,2)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(20,21)/CRV:9.3,10.3,16.1,17.1,18.1,22.4/rA:43ClClP4OOOO1O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;;;s3;s3;;s4s12;s5s6s12;s10;s11;s1s15;s2s16;s5s8;s6s9;s19;s20;s12;s12;s13;s13;s14;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30758.inp" -scrdir="/scratch/" chk=000131513.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131513 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 35 35 31 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 1 0 0 0 0 0 0 2 2 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 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 1 2 3 3 3 3 4 5 5 6 6 8 9 10 10 11 11 12 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 17 18 4 7 10 11 13 14 19 14 20 19 20 15 28 16 29 13 14 23 24 25 26 27 17 30 31 18 32 33 34 35 36 37 21 22 38 39 40 41 42 43 1.78 1.7798 1.6309 1.5113 1.6661 1.6661 1.4215 1.4437 1.3631 1.4432 1.3631 1.2234 1.2233 1.4558 1.0199 1.456 1.0196 1.523 1.5304 1.096 1.097 1.0939 1.0941 1.0978 1.5208 1.0957 1.0959 1.5207 1.0957 1.0955 1.0946 1.0947 1.0947 1.0947 1.4985 1.4986 1.0929 1.0937 1.0929 1.0925 1.0937 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 10 3 14 14 3 3 15 3 3 16 13 13 13 14 14 23 4 4 4 12 12 25 5 5 5 6 6 12 10 10 10 17 17 30 11 11 11 18 18 32 1 1 1 15 15 34 2 2 2 16 16 36 5 5 8 6 6 9 19 19 19 38 38 39 20 20 20 41 41 42 3 3 3 3 3 3 4 5 6 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 10 11 10 11 11 13 19 20 15 28 28 16 29 29 14 23 24 23 24 24 12 25 26 25 26 26 6 12 27 12 27 27 17 30 31 30 31 31 18 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 8 21 21 9 22 22 38 39 40 39 40 40 41 42 43 42 43 43 109.178 106.2454 105.6653 114.2701 114.0656 106.7986 120.5497 116.4108 117.3105 118.7773 115.7999 108.8919 119.1794 115.1482 109.4194 112.7553 109.0393 108.8274 109.9039 109.5279 106.5926 108.7549 109.8361 109.554 110.7609 109.453 108.4681 110.515 107.9278 109.9558 108.6608 109.0492 110.7193 110.0012 109.3663 109.6447 110.7031 109.5059 107.5798 109.9986 109.4332 109.4175 109.667 110.4665 107.8208 110.2825 107.619 107.4217 111.3626 111.4602 108.5328 110.2837 107.6107 107.3165 111.3969 111.5047 108.5597 126.4779 109.4738 124.0476 126.5962 109.4114 123.9921 109.8209 109.358 109.8402 108.6185 110.6577 108.5116 109.6977 109.3752 109.9848 109.0301 110.4876 108.2346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 11 4 4 7 7 11 11 4 4 7 7 10 10 3 3 3 19 19 19 14 14 20 20 20 14 14 3 3 3 28 28 28 3 3 3 29 29 29 14 14 14 23 23 23 24 24 24 13 13 13 23 23 23 24 24 24 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 5 5 5 8 8 8 6 6 6 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 19 19 14 14 14 20 20 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 13 13 13 15 28 15 28 15 28 16 29 16 29 16 29 12 25 26 6 12 27 8 21 5 12 27 9 22 17 30 31 17 30 31 18 32 33 18 32 33 4 25 26 4 25 26 4 25 26 5 6 27 5 6 27 5 6 27 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 41 42 43 41 42 43 176.9162 53.2306 -59.9952 67.5599 -159.9224 -52.8858 79.6318 -179.9979 -47.4802 -67.154 65.9113 52.7731 -174.1616 -179.9939 -46.9285 179.9942 58.632 -60.4128 161.7337 -79.5728 41.2957 0.0023 179.6979 -80.4321 161.3214 40.5466 0.0005 -179.8137 -166.1323 72.0835 -45.6529 58.4055 -63.3787 178.8849 173.5529 53.0097 -64.925 38.0776 -82.4655 159.5997 -59.3118 61.4828 -178.9677 63.0518 -176.1536 -56.6041 178.9536 -60.2517 59.2977 178.502 -61.6278 58.1114 56.6253 176.4955 -63.7653 -60.1605 59.7098 179.449 -179.3296 61.2606 -60.104 -58.3445 -177.7543 60.8811 60.1073 -59.3025 179.3329 -179.3318 61.2458 -60.2084 -58.9297 -178.3521 60.1936 59.7744 -59.648 178.8978 -61.7624 179.1375 60.1562 117.9422 -1.1579 -120.1392 -70.08 170.3806 51.6404 110.0999 -9.4395 -128.1797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 258 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 43 43 43 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= 17391 NPrTT= 84777 LenC2= 14227 LenP2D= 42072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.86D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00053 0.00140 0.00225 0.00370 0.00432 0.00460 0.00488 0.00529 0.00829 0.01127 0.01185 0.01459 0.01770 0.02046 0.02167 0.02258 0.02393 0.03633 0.04542 0.04597 0.04654 0.04785 0.04942 0.05242 0.05401 0.05547 0.05629 0.05662 0.05825 0.05860 0.05894 0.06313 0.07110 0.07258 0.07322 0.07447 0.07543 0.08410 0.08924 0.09022 0.09205 0.09954 0.10772 0.11197 0.11612 0.12170 0.12433 0.12722 0.13516 0.13774 0.14560 0.15824 0.15951 0.15969 0.16006 0.16020 0.16034 0.16040 0.16109 0.16331 0.16556 0.16736 0.18718 0.19609 0.20284 0.20980 0.21726 0.21877 0.22066 0.22165 0.22287 0.22346 0.22810 0.24248 0.24468 0.24871 0.25033 0.25230 0.25574 0.25748 0.27359 0.27800 0.30213 0.30304 0.30672 0.31351 0.32285 0.32693 0.33729 0.33964 0.34029 0.34139 0.34156 0.34178 0.34187 0.34227 0.34279 0.34287 0.34290 0.34316 0.34351 0.34386 0.34433 0.34455 0.34469 0.34486 0.34522 0.34750 0.35650 0.37465 0.38357 0.39199 0.40084 0.41223 0.43625 0.44348 0.44693 0.50546 0.51428 0.69962 0.93043 0.93436 RFO step: Lambda=-7.66936228D-09. 1 2 3 0.00264932 0.00000192 0.00000000 0.00000105 0.00000006 0.00000006 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 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 3.56833 3.57135 3.30533 3.00398 3.30320 3.26926 2.80460 2.78610 2.68549 2.78083 2.67899 2.35215 2.35339 2.80041 1.93803 2.78891 1.92993 2.89058 2.88457 2.08700 2.09030 2.08961 2.09509 2.08550 2.90066 2.09077 2.08402 2.90510 2.08828 2.08561 2.07810 2.08051 2.07797 2.08006 2.85129 2.85478 2.08217 2.07809 2.08873 2.08566 2.07709 2.08646 1.91410 1.74978 1.94892 2.13880 1.95177 1.74706 2.09025 2.04096 2.02960 2.13876 1.99360 2.01077 2.13082 2.07762 2.07213 1.97206 1.92003 1.90059 1.88204 1.90000 1.88726 1.85872 1.91140 1.92291 1.93190 1.92650 1.91188 1.86215 1.90231 1.91131 1.87348 1.92533 1.98494 1.89648 1.95189 1.89755 1.91980 1.91979 1.87822 1.92564 1.91612 1.90717 1.92519 1.90306 1.88608 1.90866 1.85702 1.84276 1.95545 1.96425 1.92898 1.90362 1.85622 1.84607 1.94546 1.96322 1.94293 2.14556 1.91541 2.22221 2.14336 1.91823 2.22158 1.93529 1.91809 1.89872 1.93097 1.87936 1.90041 1.92176 1.91383 1.92232 1.91786 1.87506 1.91269 -2.69809 1.31298 -0.52458 0.76046 -2.95256 -1.35863 1.21154 2.75733 -0.95568 -1.78730 1.27559 0.36498 -2.85532 2.65655 -0.56375 3.10403 1.01436 -1.08966 2.25427 -2.01102 0.17051 0.21645 -2.93006 -1.26300 2.98304 0.81165 0.03017 -3.11712 -2.37783 1.78285 -0.28858 1.34029 -0.78221 -2.85365 -1.71545 2.44235 0.37670 1.50461 -0.62078 -2.68642 -1.01397 1.06235 -3.10114 1.09032 -3.11655 -0.99685 -3.12743 -1.05111 1.06858 -2.99633 -0.98574 1.14902 1.16105 -3.11155 -0.97678 -0.88253 1.12806 -3.02036 -3.12577 1.10291 -1.08360 -0.98377 -3.03828 1.05840 1.08209 -0.97242 3.12426 -3.05430 1.18453 -1.01189 -0.93429 -2.97864 1.10812 1.13425 -0.91010 -3.10653 -0.69513 -2.83550 1.36853 2.44127 0.30090 -1.77825 -1.01367 -3.12593 1.05106 2.12190 0.00965 -2.09655 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00016 -0.00001 -0.00008 -0.00001 0.00013 -0.00008 0.00006 -0.00004 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00002 0.00008 0.00000 -0.00003 -0.00020 0.00005 0.00007 0.00010 0.00009 0.00004 0.00004 -0.00006 0.00000 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0.00016 -0.00024 -0.00025 -0.00027 -0.00018 -0.00019 -0.00021 -0.00013 -0.00014 -0.00016 -0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00006 -0.00013 -0.00010 -0.00014 -0.00123 -0.00116 -0.00127 -0.00125 -0.00118 -0.00129 0.00008 0.00010 0.00006 0.00004 0.00007 0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00006 0.00003 0.00003 -0.00006 -0.00029 -0.00029 -0.00031 -0.00010 -0.00009 -0.00014 -0.00013 -0.00011 -0.00011 0.00020 0.00014 0.00019 0.00014 0.00016 0.00010 -0.00064 -0.00057 -0.00060 -0.00027 -0.00028 -0.00028 0.00016 0.00013 0.00003 0.00004 0.00003 0.00012 0.00016 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 0.00023 0.00022 0.00023 0.00029 0.00028 0.00029 0.00007 0.00003 0.00002 0.00006 0.00002 0.00001 0.00005 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00004 0.00003 -0.00001 0.00003 0.00002 -0.00008 -0.00010 -0.00006 -0.00005 -0.00008 -0.00003 -0.00009 -0.00011 -0.00007 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00015 0.00014 0.00015 0.00011 0.00010 0.00011 0.00063 0.00055 0.00063 0.00068 0.00060 0.00068 -0.00004 -0.00002 0.00018 -0.00001 -0.00008 0.00000 0.00011 -0.00011 0.00008 0.00003 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00006 -0.00005 0.00005 0.00000 -0.00003 -0.00020 0.00005 0.00012 0.00011 0.00008 0.00005 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00004 0.00004 0.00016 -0.00009 0.00002 -0.00007 -0.00002 0.00001 -0.00001 0.00007 -0.00009 0.00001 0.00002 -0.00001 0.00004 -0.00006 0.00008 -0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00002 -0.00002 -0.00002 0.00007 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00074 -0.00082 -0.00080 -0.00042 0.00004 -0.00046 0.00000 -0.00046 -0.00001 0.00052 0.00012 0.00044 0.00004 0.00048 0.00008 -0.00096 -0.00093 -0.00094 -0.00099 -0.00104 -0.00107 0.00017 0.00012 0.00031 0.00037 0.00041 0.00014 0.00015 -0.00084 -0.00090 -0.00088 -0.00131 -0.00137 -0.00135 0.00059 0.00062 0.00063 0.00098 0.00102 0.00103 -0.00015 -0.00019 -0.00011 -0.00012 -0.00015 -0.00008 -0.00013 -0.00017 -0.00010 0.00013 0.00024 0.00017 0.00011 0.00022 0.00015 0.00014 0.00024 0.00018 -0.00032 -0.00036 -0.00033 -0.00022 -0.00026 -0.00024 -0.00021 -0.00025 -0.00023 0.00000 0.00002 0.00000 -0.00006 -0.00004 -0.00006 -0.00011 -0.00009 -0.00011 -0.00108 -0.00102 -0.00112 -0.00113 -0.00108 -0.00118 0.00071 0.00065 0.00069 0.00072 0.00067 0.00071 3.56829 3.57133 3.30551 3.00397 3.30312 3.26926 2.80471 2.78598 2.68557 2.78086 2.67896 2.35211 2.35339 2.80038 1.93802 2.78889 1.92993 2.89053 2.88459 2.08700 2.09031 2.08961 2.09508 2.08551 2.90064 2.09078 2.08402 2.90512 2.08829 2.08561 2.07810 2.08052 2.07797 2.08005 2.85128 2.85479 2.08218 2.07808 2.08872 2.08566 2.07709 2.08647 1.91406 1.74984 1.94887 2.13886 1.95177 1.74703 2.09004 2.04102 2.02973 2.13887 1.99368 2.01082 2.13082 2.07759 2.07213 1.97208 1.92003 1.90061 1.88205 1.89997 1.88724 1.85870 1.91139 1.92287 1.93190 1.92654 1.91191 1.86231 1.90222 1.91133 1.87341 1.92531 1.98496 1.89647 1.95196 1.89745 1.91981 1.91981 1.87821 1.92568 1.91607 1.90725 1.92518 1.90303 1.88606 1.90867 1.85705 1.84272 1.95545 1.96427 1.92895 1.90358 1.85622 1.84610 1.94546 1.96322 1.94295 2.14557 1.91535 2.22226 2.14337 1.91824 2.22156 1.93524 1.91810 1.89874 1.93095 1.87934 1.90047 1.92179 1.91383 1.92230 1.91789 1.87504 1.91267 -2.69882 1.31216 -0.52539 0.76004 -2.95252 -1.35908 1.21154 2.75687 -0.95569 -1.78678 1.27571 0.36542 -2.85528 2.65703 -0.56367 3.10307 1.01343 -1.09060 2.25328 -2.01206 0.16944 0.21662 -2.92995 -1.26269 2.98341 0.81206 0.03031 -3.11697 -2.37867 1.78195 -0.28946 1.33898 -0.78358 -2.85499 -1.71487 2.44296 0.37733 1.50559 -0.61976 -2.68539 -1.01412 1.06217 -3.10125 1.09020 -3.11670 -0.99693 -3.12756 -1.05128 1.06849 -2.99620 -0.98551 1.14919 1.16116 -3.11133 -0.97664 -0.88239 1.12830 -3.02019 -3.12608 1.10255 -1.08393 -0.98399 -3.03854 1.05816 1.08188 -0.97267 3.12403 -3.05431 1.18455 -1.01189 -0.93435 -2.97868 1.10806 1.13413 -0.91019 -3.10664 -0.69620 -2.83652 1.36741 2.44014 0.29982 -1.77943 -1.01296 -3.12528 1.05175 2.12263 0.01031 -2.09584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000004 0.008629 0.002649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.171756e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 3 4 5 5 6 6 8 9 10 10 11 11 12 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 17 18 4 7 10 11 13 14 19 14 20 19 20 15 28 16 29 13 14 23 24 25 26 27 17 30 31 18 32 33 34 35 36 37 21 22 38 39 40 41 42 43 1.8883 1.8899 1.7491 1.5896 1.748 1.73 1.4841 1.4743 1.4211 1.4716 1.4177 1.2447 1.2454 1.4819 1.0256 1.4758 1.0213 1.5296 1.5264 1.1044 1.1061 1.1058 1.1087 1.1036 1.535 1.1064 1.1028 1.5373 1.1051 1.1037 1.0997 1.101 1.0996 1.1007 1.5088 1.5107 1.1018 1.0997 1.1053 1.1037 1.0991 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 10 3 14 14 3 3 15 3 3 16 13 13 13 14 14 23 4 4 4 12 12 25 5 5 5 6 6 12 10 10 10 17 17 30 11 11 11 18 18 32 1 1 1 15 15 34 2 2 2 16 16 36 5 5 8 6 6 9 19 19 19 38 38 39 20 20 20 41 41 42 3 3 3 3 3 3 4 5 6 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 10 11 10 11 11 13 19 20 15 28 28 16 29 29 14 23 24 23 24 24 12 25 26 25 26 26 6 12 27 12 27 27 17 30 31 30 31 31 18 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 8 21 21 9 22 22 38 39 40 39 40 40 41 42 43 42 43 43 109.6696 100.2548 111.6649 122.5443 111.8281 100.0994 119.7622 116.9386 116.2878 122.5416 114.2251 115.2088 122.0872 119.0388 118.7241 112.9905 110.0098 108.896 107.8327 108.8621 108.1318 106.497 109.5154 110.1747 110.6897 110.3801 109.5425 106.6934 108.9944 109.5102 107.3427 110.3134 113.7289 108.66 111.8352 108.7213 109.9964 109.9958 107.6138 110.3309 109.7859 109.2726 110.3055 109.0371 108.0647 109.358 106.3996 105.5821 112.0392 112.5434 110.5222 109.0693 106.3533 105.7721 111.4666 112.4841 111.3218 122.9314 109.7447 127.3231 122.8056 109.9063 127.2872 110.8839 109.8984 108.7888 110.6366 107.6796 108.8852 110.1089 109.6542 110.1408 109.8853 107.4328 109.589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 11 4 4 7 7 11 11 4 4 7 7 10 10 3 3 3 19 19 19 14 14 20 20 20 14 14 3 3 3 28 28 28 3 3 3 29 29 29 14 14 14 23 23 23 24 24 24 13 13 13 23 23 23 24 24 24 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 5 5 5 8 8 8 6 6 6 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 19 19 14 14 14 20 20 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 13 13 13 15 28 15 28 15 28 16 29 16 29 16 29 12 25 26 6 12 27 8 21 5 12 27 9 22 17 30 31 17 30 31 18 32 33 18 32 33 4 25 26 4 25 26 4 25 26 5 6 27 5 6 27 5 6 27 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 41 42 43 41 42 -154.5889 75.2283 -30.0565 43.571 -169.169 -77.8437 69.4163 157.9833 -54.7567 -102.4046 73.0856 20.9119 -163.5978 152.209 -32.3007 177.8476 58.1187 -62.433 129.1603 -115.2229 9.7696 12.4016 -167.8803 -72.3644 170.9157 46.5042 1.7284 -178.598 -136.2395 102.15 -16.5346 76.7932 -44.8172 -163.5019 -98.2883 139.9361 21.5834 86.2077 -35.5679 -153.9205 -58.096 60.8684 -177.6821 62.4707 -178.5649 -57.1154 -179.1885 -60.224 61.2254 -171.6771 -56.4788 65.8342 66.523 -178.2787 -55.9656 -50.5654 64.6329 -173.0541 -179.0934 63.1919 -62.0858 -56.3656 -174.0804 60.642 61.9995 -55.7153 179.007 -174.9988 67.8688 -57.9771 -53.5311 -170.6635 63.4905 64.9875 -52.1449 -177.9909 -39.8277 -162.4622 78.4111 139.8747 17.2403 -101.8865 -58.079 -179.1025 60.2212 121.5761 0.5527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.81323 0.18913 0.86927 0.82384 0.77912 0.08517 0.07570 0.10683 1.17458 0.81400 0.81350 0.19418 0.75915 0.84513 0.86541 0.12627 0.06965 0.06670 1.17413 0.81429 0.72815 0.70656 0.90519 0.90957 0.95111 0.18168 0.18219 0.21415 1.17413 0.81427 0.72880 0.70636 0.93984 0.89501 0.93005 0.20244 0.16813 0.20746 0.51027 0.22507 0.51134 0.25977 0.52195 0.26863 0.52018 0.23970 0.50700 0.19631 0.49253 0.17579 0.49851 0.19250 0.51492 0.21378 0.51477 0.22805 0.51890 0.24180 0.51176 0.20174 0.51239 0.21601 0.51451 0.23233 0.51149 0.19325 0.51530 0.24495 0.50801 0.24926 0.50775 0.24409 0.50696 0.23888 0.50710 0.24173 0.50668 0.23539 0.50970 0.25671 0.4887 -1.3196 -8.7598 8.8721 -150.7245 -151.7223 -164.1382 -17.4362 -4.7341 4.1978 4.8038 3.8060 -8.6099 -17.4362 -4.7341 4.1978 -184.4305 106.3744 -31.6908 -95.8072 -7.3951 -41.8853 -62.1727 20.3485 -29.9939 4.4075 -8472.1375 -6139.5684 -839.9625 -908.4967 57.8422 -777.3658 72.2631 -12.9865 60.1817 -2428.8143 -1591.3954 -1148.7221 140.5057 27.9350 -112.2374 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 0 358.00726099999986 AuxInfo=1/0/N:21,22,12,17,18,15,16,13,19,20,14,1,2,10,11,8,9,7,4,5,6,3/E:(1,2)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(20,21)/CRV:9.3,10.3,16.1,17.1,18.1,22.4/rA:43ClClP4OOOO1O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;;;s3;s3;;s4s12;s5s6s12;s10;s11;s1s15;s2s16;s5s8;s6s9;s19;s20;s12;s12;s13;s13;s14;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.542658 0.000000 5.532479 5.323410 0.000000 5.252054 6.572590 1.749105 0.000000 7.757753 9.624287 5.967037 4.281708 0.000000 8.041528 7.446675 4.709330 3.395214 2.363378 0.000000 6.508458 5.069768 1.589636 2.730949 6.524820 5.294432 0.000000 7.639117 10.242735 6.191890 4.631915 2.343508 3.984316 6.307411 0.000000 9.517750 8.121296 5.914618 4.752631 2.988205 2.339599 5.885275 3.524716 0.000000 4.134043 6.417411 1.747977 2.683911 6.840032 5.927577 2.927785 7.038664 7.369953 0.000000 6.605442 4.140784 1.730020 2.878645 6.625073 4.881645 2.750458 7.329535 6.347542 2.666264 0.000000 5.797086 8.305524 4.083299 2.414892 2.443089 2.415503 5.090983 3.728883 4.243896 4.643541 4.695016 0.000000 5.404414 7.045542 2.799863 1.484131 3.819742 2.887535 4.063278 4.870824 4.842143 3.363288 3.228270 1.529627 0.000000 7.025698 8.240905 4.529053 2.893884 1.474339 1.471552 5.130375 2.790315 2.757838 5.516288 5.168954 1.526447 2.548278 0.000000 2.800568 7.849187 2.835181 3.093049 6.790423 6.391837 3.770022 6.712078 7.753508 1.481913 4.064555 4.672167 3.754492 5.649851 0.000000 8.051606 2.798818 2.807776 3.881101 7.165089 5.126948 3.152016 7.893871 6.275008 4.035759 1.475826 5.584991 4.261993 5.727328 5.434969 0.000000 1.888278 8.760310 3.983580 4.012929 7.233940 6.980437 5.170140 7.437653 8.625391 2.451071 4.825717 4.972610 4.147445 6.230487 1.534961 6.288840 0.000000 8.682991 1.889876 3.662568 5.094691 8.647142 6.647299 3.682876 9.211868 7.646955 4.566472 2.473451 7.008570 5.621959 7.194333 6.015899 1.537315 6.893692 0.000000 8.077262 10.438714 6.606516 4.944215 1.421100 3.507579 6.920357 1.244703 3.269916 7.468794 7.517331 3.476314 4.820868 2.468115 7.237657 8.050627 7.797288 9.467493 0.000000 9.230523 7.452286 5.447487 4.332877 2.981160 1.417658 5.670076 4.179507 1.245359 6.884422 5.599197 3.731100 4.154283 2.454191 7.415726 5.513535 8.172249 6.960340 3.757873 0.000000 9.275423 11.721352 8.084863 6.408592 2.396845 4.542950 8.407987 2.470472 4.070241 8.928087 8.911779 4.707885 6.139109 3.761352 8.662588 9.392030 9.117311 10.840860 1.508835 4.613977 0.000000 10.250731 6.928210 6.043035 5.231141 4.307397 2.397979 6.279105 5.685946 2.472362 7.540439 5.769569 4.790237 4.929180 3.765772 8.293599 5.371716 9.008145 6.756112 5.196327 1.510686 5.892545 0.000000 5.074505 9.042740 4.359833 2.675991 2.716196 3.366861 5.308015 3.429001 4.848674 4.645428 5.271052 1.104395 2.171531 2.140617 4.324167 6.295947 4.570820 7.632807 3.377529 4.562868 4.623314 5.758042 0.000000 6.241764 8.835868 4.932626 3.381019 2.602572 2.683999 6.059414 4.371614 4.714471 5.368390 5.274340 1.106140 2.158520 2.155300 5.417648 6.138535 5.454129 7.591122 3.831675 4.056928 4.797092 4.936721 1.789854 0.000000 6.366678 6.363209 3.021294 2.126461 4.114672 2.560089 4.237117 5.450424 4.669129 3.852324 2.873350 2.181208 1.105772 2.821733 4.558009 3.651301 4.950351 5.105252 5.265978 3.761537 6.505608 4.226659 3.094354 2.506346 0.000000 4.650085 7.444278 3.066727 2.136997 4.617384 3.908213 4.534387 5.651822 5.932200 3.027500 3.404743 2.179465 1.108673 3.504681 3.297826 4.658020 3.325431 5.874240 5.604877 5.224574 6.873275 5.928761 2.499309 2.509788 1.808883 0.000000 6.964746 8.034713 4.197189 2.656014 2.116225 2.123900 4.496327 2.327608 2.580094 5.304779 5.103819 2.214442 2.904013 1.103598 5.396049 5.613349 6.213552 6.989844 2.504674 2.653060 3.957901 4.066149 2.503475 3.104218 3.291069 3.894787 0.000000 4.564838 6.168198 2.361848 3.626352 7.824834 6.775526 3.306556 8.037660 8.213349 1.025559 2.837039 5.607831 4.254236 6.474097 2.131302 4.092078 2.857724 4.283606 8.476403 7.688849 9.938727 8.223645 5.651467 6.278939 4.595919 3.856729 6.262184 0.000000 6.397969 4.643939 2.398170 3.292490 6.873463 5.182192 3.665687 7.790503 6.918350 2.752003 1.021277 4.762524 3.247411 5.473705 4.114521 2.160971 4.550863 2.993866 7.875164 6.063195 9.224926 6.178129 5.347610 5.167178 2.854697 3.139151 5.583806 2.832034 0.000000 2.941172 8.219727 3.448603 3.934444 7.627772 7.294909 3.999662 7.270575 8.459040 2.154018 4.757154 5.646206 4.783830 6.509335 1.106388 6.027966 2.177539 6.401137 7.931785 8.224667 9.365511 9.131918 5.221235 6.447582 5.573475 4.396302 6.121120 2.448204 4.903839 0.000000 2.992588 8.119915 2.831667 2.519364 5.864115 5.705462 3.658085 5.640353 6.934720 2.112192 4.285758 3.923126 3.279812 4.801405 1.102814 5.589070 2.174856 6.372790 6.207827 6.703397 7.631079 7.721208 3.448652 4.766199 4.225037 3.036193 4.484697 2.995906 4.460526 1.782897 0.000000 8.639357 2.916606 3.637222 4.397399 7.184843 4.990400 4.160490 8.209079 6.285873 4.787496 2.122117 5.688266 4.435459 5.818887 6.169260 1.105071 6.851576 2.182568 8.202028 5.367866 9.450384 4.971702 6.532406 6.065016 3.598863 4.833749 5.886519 4.876603 2.418111 6.870718 6.293853 0.000000 8.323788 3.004496 2.829581 3.705924 6.725003 4.705043 2.729597 7.270260 5.491928 4.375765 2.114555 5.442496 4.301788 5.309512 5.647141 1.103658 6.677010 2.165234 7.490121 4.868621 8.826558 4.796446 6.143335 6.104384 3.750103 4.917586 5.048466 4.586259 2.999460 6.190904 5.620157 1.787632 0.000000 2.438738 8.724697 4.020624 3.747729 6.602906 6.343562 5.400786 7.114901 8.171973 2.753951 4.652779 4.270015 3.498688 5.653120 2.198228 6.122752 1.099684 6.908133 7.307278 7.622621 8.566615 8.414716 3.959335 4.588878 4.272810 2.529204 5.817767 3.300526 4.249960 3.104558 2.515395 6.528689 6.542958 0.000000 2.427875 8.766175 4.455678 4.814994 8.232808 7.805535 5.626308 8.504428 9.511075 2.753034 5.045501 5.904739 4.930783 7.175681 2.205447 6.481458 1.100959 6.881289 8.852787 8.992032 10.178629 9.716637 5.597380 6.325856 5.591863 4.050813 7.174890 2.757630 4.657104 2.555845 3.108613 7.038813 7.006543 1.808395 0.000000 8.454945 2.439471 3.502176 5.093009 8.858293 7.018374 3.159840 9.144588 7.834658 4.356294 2.812479 7.238865 5.878484 7.393861 5.720240 2.193116 6.756296 1.099614 9.541609 7.297173 10.964708 7.263692 7.738256 7.944252 5.540903 6.136088 7.037795 4.016146 3.488747 5.931938 6.093842 3.100279 2.472658 6.934751 6.745725 0.000000 8.637536 2.431885 4.116551 5.580343 9.233576 7.253442 4.420900 9.922112 8.479980 4.646075 2.750060 7.408697 5.943202 7.783442 6.117296 2.206619 6.795345 1.100719 10.131978 7.708040 11.503169 7.472133 8.018842 7.898940 5.426113 6.005534 7.677907 4.189860 2.906052 6.512071 6.627431 2.579018 3.101290 6.800637 6.624397 1.816845 0.000000 9.254597 12.104975 8.414037 6.691202 2.531090 4.728193 8.921485 3.263999 4.705582 9.136601 9.136964 4.688219 6.187959 3.999130 8.852240 9.689747 9.128617 11.176069 2.162385 5.007200 1.101838 6.176171 4.617974 4.531362 6.537774 6.809747 4.450954 10.146125 9.333208 9.627438 7.861412 9.665983 9.228599 8.478267 10.172277 11.376087 11.758030 0.000000 9.517270 12.505557 8.689363 7.031616 3.328743 5.507618 8.915752 2.655534 4.851562 9.465628 9.660813 5.477530 6.899931 4.594920 9.066522 10.181275 9.545150 11.588493 2.148331 5.539365 1.099678 6.863283 5.213442 5.651186 7.369762 7.593493 4.614646 10.483801 10.009805 9.677879 7.996195 10.320078 9.580035 9.076232 10.630805 11.630472 12.273263 1.810364 0.000000 10.160856 11.625539 8.440084 6.833381 2.796487 4.533058 8.669970 3.059939 3.659410 9.450425 9.146502 5.233888 6.577381 4.074008 9.328065 9.460173 9.861885 10.912939 2.138358 4.293609 1.105308 5.432658 5.341211 5.306597 6.782991 7.409778 4.258532 10.438395 9.506950 10.044038 8.318536 9.451876 8.830096 9.297922 10.900768 11.077443 11.625937 1.781985 1.793833 0.000000 10.523113 7.551873 6.651390 5.744979 4.390163 2.649582 7.088323 6.119176 3.182001 8.017161 6.254642 4.918462 5.164035 4.054376 8.746488 5.944773 9.296492 7.359840 5.430715 2.155633 5.951784 1.103683 5.932252 4.814061 4.405643 6.067012 4.604071 8.705901 6.502420 9.659219 8.191342 5.396628 5.531572 8.594744 9.993147 7.968536 7.962490 6.047986 6.992091 5.484321 0.000000 11.178412 7.224381 6.807972 6.077965 4.993586 3.345364 6.830882 6.115530 2.635219 8.389808 6.569068 5.752941 5.928062 4.587277 9.151368 6.008086 9.956622 7.283691 5.676288 2.146455 6.243872 1.099147 6.661894 5.950111 5.262153 6.957417 4.731114 9.051450 7.062510 9.929987 8.555222 5.638107 5.316199 9.413723 10.671421 7.744316 8.076090 6.632540 7.149991 5.624288 1.803190 0.000000 9.968436 5.859782 5.406622 4.873415 4.896662 2.666935 5.659841 6.214368 3.175663 6.931865 4.914867 4.845812 4.635328 4.053187 7.840287 4.374623 8.579101 5.723787 5.854356 2.156357 6.722340 1.104108 5.855762 5.060439 3.797448 5.584837 4.291419 7.520517 5.335297 8.666043 7.392068 3.915945 3.854698 8.025921 9.195951 6.293100 6.424711 6.999323 7.680840 6.367706 1.779695 1.800259 0.000000 0.1634025 0.1302842 0.0781809 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= 260 262 262 262 263 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 84777 LenC2= 13891 LenP2D= 40703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.65D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 259 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2251.77432597433 -2251.39197421510 0.382351759233 -2252.15308155998 -0.761107344880 -2252.36420440007 -0.211122840089 -2252.46315918323 -0.098954783159 -2252.46991963869 -0.006760455464 -2252.47173110772 -0.001811469032 -2252.47217012722 -0.000439019503 -2252.47219545087 -0.000025323647 -2252.47219983205 -0.000004381180 -2252.47245921492 -0.000259382867 -2252.47245823725 0.000000977670 -2252.47245973031 -0.000001493059 -2252.47245985388 -0.000000123576 -2252.47245990267 -0.000000048788 -2252.47245990498 -0.000000002309 -2252.47245990533 -0.000000000353 -2252.47245990533 -0.000000000001 -2252.47245991 18 2.246404914053e+03 -1.018169363927e+04 3.250852457147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92259354e-01 -5.19180845e-01 -3.44637362e+00 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 17 17 15 8 8 8 8 8 8 7 7 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 0.018019145 0.032849475 0.010118302 -0.030756000 -0.017590782 0.013229315 0.014018622 -0.015059055 0.005051845 -0.032662583 0.038647650 0.008962453 -0.014041950 -0.018666577 -0.020169040 0.014602862 0.024836683 -0.018279605 0.005174933 -0.005194401 0.079763117 0.033725694 -0.005893219 0.023810707 -0.005972792 0.015320017 0.034733067 0.028325131 -0.003428920 -0.036387031 0.002229648 -0.028397309 -0.036978585 0.001148541 -0.006492883 -0.003780214 -0.009094552 0.012745700 -0.019697586 0.030289154 0.001193070 0.006177925 -0.000363100 0.011456651 0.004692626 -0.005299696 -0.003394941 0.012314209 -0.012851134 -0.023987303 -0.012048068 0.026412854 0.008958756 -0.010109670 -0.030377255 0.026166659 -0.001306100 -0.016553376 -0.033645604 -0.013206707 -0.001403007 0.005978605 0.004272632 -0.001761134 -0.007194498 0.002869667 -0.000343700 0.002257856 0.006249895 -0.003105350 -0.000587472 -0.006138532 -0.004742865 -0.007528564 -0.007408858 0.006592658 0.002780439 -0.006558361 -0.000331118 0.001029237 0.005976025 -0.002027386 -0.009818765 -0.004601038 0.007943086 -0.000741912 -0.009086379 0.005583396 0.004516127 0.007474285 -0.003716084 0.004064790 0.001909455 -0.011688776 0.002099739 0.003247443 0.000060927 -0.001652855 0.004507724 -0.003418757 -0.000933410 -0.003153072 0.003633057 -0.004622559 -0.000542774 0.004331407 -0.001450570 0.000585707 -0.000663456 0.002506061 -0.006252152 -0.004147051 0.001113052 -0.007116567 0.001158379 0.002727344 0.003055493 -0.006967186 -0.001887648 -0.003597884 -0.001798654 0.000909518 -0.007813839 -0.002520399 -0.001795126 0.002173101 0.003357866 -0.002193060 -0.006942930 0.079763117 0.015381448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2252.53052335451 -2252.53052946689 -0.000006112376 -2252.53052943654 0.000000030348 -2252.53052949229 -0.000000055747 -2252.53052949515 -0.000000002867 -2252.53052949657 -0.000000001411 -2252.53052949672 -0.000000000152 -2252.53052949674 -0.000000000027 -2252.53052950 8 2.244343162682e+03 -9.997247948984e+03 3.160601664614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V -100.697609 -100.691757 -76.512188 -18.816496 -18.809796 -18.797629 -18.773378 -18.766658 -18.743142 -14.039033 -14.037537 -10.042767 -10.036825 -10.020046 -9.976037 -9.971560 -9.962809 -9.962340 -9.961478 -9.925994 -9.918078 -9.910080 -9.176213 -9.170379 -7.002029 -6.996107 -6.988352 -6.988111 -6.982613 -6.982279 -6.481677 -4.698410 -4.697548 -4.697283 -1.031135 -1.003785 -0.961659 -0.952686 -0.928486 -0.896452 -0.852986 -0.844680 -0.779503 -0.772238 -0.746153 -0.701301 -0.692415 -0.687347 -0.666076 -0.639705 -0.592958 -0.579204 -0.574064 -0.558311 -0.547122 -0.518970 -0.509939 -0.475240 -0.470027 -0.461323 -0.448382 -0.445068 -0.436571 -0.435283 -0.429487 -0.424555 -0.419653 -0.411923 -0.399592 -0.399097 -0.395709 -0.391335 -0.377254 -0.372133 -0.366838 -0.363930 -0.359897 -0.358134 -0.352635 -0.347830 -0.344748 -0.342010 -0.332307 -0.330666 -0.313479 -0.303910 -0.279431 -0.274089 -0.268728 -0.264954 -0.264014 -0.261808 -0.256649 -0.254161 -0.251912 -0.238357 -0.235473 -0.232237 -0.228851 -0.058740 -0.055368 -0.050470 -0.037362 -0.023171 0.015943 0.030219 0.037776 0.044544 0.050857 0.060994 0.062199 0.073598 0.077132 0.079845 0.091818 0.096652 0.105688 0.110011 0.117433 0.119792 0.123104 0.127954 0.130370 0.135278 0.143160 0.149203 0.151732 0.154124 0.159608 0.162415 0.163284 0.168139 0.173483 0.178242 0.181358 0.181822 0.185995 0.192528 0.202487 0.211654 0.214839 0.223690 0.229722 0.237650 0.247138 0.252043 0.254677 0.257647 0.263026 0.265300 0.268424 0.281448 0.284114 0.286212 0.293683 0.300056 0.306347 0.319925 0.333375 0.348766 0.356377 0.366581 0.368332 0.370615 0.373213 0.380887 0.390964 0.404349 0.417451 0.421353 0.436591 0.451974 0.463615 0.480283 0.485619 0.500986 0.502396 0.522361 0.526550 0.539068 0.544112 0.589489 0.598406 0.611392 0.616300 0.630812 0.645017 0.648402 0.655779 0.669085 0.680039 0.689591 0.700538 0.712425 0.730492 0.735639 0.737314 0.745318 0.770052 0.776351 0.786282 0.791555 0.805674 0.827270 0.834390 0.842508 0.851076 0.859034 0.860804 0.872949 0.877219 0.889190 0.894469 0.908720 0.923311 0.928421 0.937272 0.941910 0.955918 0.965686 0.994559 1.027751 1.030926 1.037673 1.046348 1.052867 1.058747 1.070846 1.072990 1.081668 1.088439 1.095224 1.107430 1.117769 1.120768 1.133120 1.158393 1.168502 1.196721 1.210461 1.256125 1.277272 1.304645 1.344103 1.372848 1.410357 1.580809 1.600632 1.644891 1.674188 1.678581 1.794930 4.639376 4.682624 4.769924 5.893804 5.896978 5.900155 5.902639 5.912214 5.917290 6.265953 8.642600 8.646222 22.354340 22.367884 22.445903 22.455083 22.462420 22.533258 22.577904 22.580579 22.598405 22.606180 22.637980 31.412493 31.457363 41.481814 41.483527 41.505170 41.513783 41.516522 41.541176 166.630428 217.514717 217.518428 137.017158 137.017166 106.133511 29.115289 29.115321 29.117694 29.116852 29.116905 29.118598 22.047778 22.047884 15.958104 15.958350 15.960727 15.959355 15.957865 15.958106 15.959406 15.959263 15.955116 15.954760 15.954835 21.398387 21.398359 20.479757 20.479826 20.497538 20.497856 20.497381 20.497854 15.608952 14.675693 14.672840 14.676318 2.408659 2.560470 2.462224 2.763172 2.891030 2.496939 2.218675 1.881169 2.415939 2.470450 1.670296 1.621801 1.566152 2.053264 2.159430 1.758051 1.962597 1.610210 1.609050 1.679588 1.915101 1.445084 1.424360 1.547222 1.382321 1.364323 1.495919 1.721450 1.504069 1.298444 1.229545 1.261666 1.409967 1.722771 1.804029 1.413160 1.590995 1.359029 1.275210 1.671801 1.587306 1.783222 1.569975 1.812220 1.462057 1.573842 1.597066 1.558106 1.654637 2.242529 2.078726 2.095549 2.346752 2.181855 2.204834 2.321685 2.304115 2.304930 2.296831 2.046630 2.122059 2.440521 2.021986 2.476123 2.111595 2.258237 2.807163 2.271987 2.557442 2.792040 2.060320 2.320688 1.649341 1.945875 1.781310 1.808992 1.858918 1.635550 1.590475 1.611740 1.276384 1.700396 1.378871 1.357000 1.467641 1.295889 1.452200 1.337761 1.456627 1.406928 1.450758 1.483853 1.293526 1.392277 1.368014 1.326695 1.394159 1.472482 1.597557 1.610982 1.518477 1.526620 1.469211 1.754008 1.588011 1.453439 1.513396 1.871195 1.242992 1.517242 1.306185 1.492363 1.446966 1.268356 1.471354 1.481359 1.407190 1.320866 1.480382 1.393993 1.639560 1.652459 1.696922 1.542956 1.916786 1.959162 2.151985 2.271621 2.298831 2.419847 2.600909 2.494049 2.096394 2.420107 2.272666 2.038787 2.084928 2.356138 2.372106 2.538054 3.031571 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22404 0.97395 1.01243 1.08249 0.92791 1.80043 1.78511 1.80181 0.22795 0.22910 0.22786 0.88892 0.69455 0.90613 0.93342 0.62901 0.96700 0.74383 1.22404 0.97389 1.01253 1.08144 0.92880 1.79562 1.78906 1.80272 0.22829 0.22881 0.22784 0.82800 0.74445 0.91743 0.83735 0.72133 0.97818 0.74220 1.22739 0.95343 1.02786 1.01604 0.23542 1.82940 1.82844 1.83229 0.16608 0.16595 0.16423 0.55036 0.54252 0.59701 0.31221 0.28212 0.13406 1.13245 0.85935 0.93530 0.97579 1.21895 1.12925 1.04667 0.46725 0.42297 0.32072 1.13242 0.85926 0.95077 0.90334 1.19245 1.06550 1.15684 0.40142 0.26496 0.34080 1.13241 0.85926 0.95103 0.89979 1.10142 1.11392 1.20220 0.29849 0.31829 0.39615 1.13272 0.85903 0.96835 1.00137 1.18399 1.16293 0.96652 0.48159 0.46538 0.35611 1.13255 0.85914 0.97940 0.85487 1.11254 1.17373 1.08756 0.33772 0.40695 0.27473 1.13255 0.85913 0.97890 0.85856 1.16384 1.16673 1.04307 0.39783 0.36596 0.25383 1.15926 0.83119 0.80762 0.82862 0.94959 0.93583 1.19098 0.26630 0.21327 0.56383 1.15917 0.83133 0.79919 0.80837 1.13735 0.98059 0.98490 0.46647 0.29415 0.29699 1.17424 0.81413 0.72789 0.63114 0.87321 0.89697 0.91906 0.10173 0.14199 0.17655 1.17443 0.81415 0.74490 0.62525 0.93100 0.92782 0.71586 0.15050 0.13665 0.04239 1.17456 0.81401 0.76350 0.54274 0.80174 0.66914 1.00385 0.02127 -0.01966 0.17123 1.17434 0.81432 0.73466 0.60736 0.94754 0.78000 0.90056 0.15343 0.06971 0.09122 1.17435 0.81433 0.73584 0.60007 0.87197 0.78616 0.96592 0.12559 0.01909 0.20263 1.17450 0.81407 0.73821 0.75825 0.93062 0.72469 0.91918 0.22980 0.10734 0.15517 1.17451 0.81409 0.74122 0.74907 0.85447 0.74658 0.97300 0.14371 0.08015 0.26015 1.17472 0.81401 0.81715 0.22067 0.83050 0.79399 0.78680 0.09840 0.08042 0.07426 1.17471 0.81401 0.81580 0.22214 0.76604 0.84172 0.80894 0.09924 0.06171 0.07491 1.17416 0.81434 0.72790 0.71354 0.88920 0.90730 0.95180 0.17749 0.18472 0.21248 1.17416 0.81432 0.72701 0.71901 0.93171 0.88153 0.93459 0.20496 0.16243 0.20701 0.50810 0.24917 0.50659 0.26324 0.51126 0.24719 0.51590 0.27481 0.50219 0.18691 0.49039 0.18179 0.48875 0.17367 0.51176 0.23147 0.50808 0.22442 0.51183 0.24925 0.50783 0.22159 0.51142 0.22632 0.51113 0.23098 0.50781 0.19981 0.51125 0.23916 0.50426 0.24938 0.50494 0.24834 0.50055 0.23848 0.50258 0.24688 0.50476 0.24308 0.50280 0.25137 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 Cl Cl P O O O O O O N N 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 -0.055925 -0.063628 1.392989 -0.508698 -0.267765 -0.272963 -0.577979 -0.219172 -0.220401 -0.746488 -0.758512 -0.456909 -0.262951 0.057611 -0.273149 -0.295953 -0.551831 -0.536946 0.309068 0.320783 -0.752940 -0.756741 0.242737 0.230171 0.241552 0.209288 0.310904 0.327815 0.337579 0.256773 0.267501 0.238918 0.270585 0.262253 0.257886 0.292372 0.249597 0.246361 0.246722 0.260966 0.250539 0.252155 0.245826 0.00000 5.59983877e-01 -3.27463415e-01 -3.23508631e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4233 -0.8323 -8.2228 8.3865 -137.0983 -167.6548 -163.1770 -15.8539 0.9703 5.9933 18.8784 -11.6781 -7.2003 -15.8539 0.9703 5.9933 -197.8749 271.7898 -30.5957 -126.0089 -36.3159 -24.9567 -43.7550 28.0396 -36.3102 22.3739 -7618.0808 -9118.1108 -839.4089 53.7434 263.4288 268.6564 186.0928 140.2098 106.0415 -2540.1935 -1479.6420 -1555.7405 116.8086 40.3561 228.1901 0 -2252.5305295 4.605E-9 6.557E-6 14.035609,-8.6823798,-5.3532293,-11.7869828,0.7214073,4.4558718 C01 [X(C11H21Cl2N2O6P1)] 0.5599839 -0.3274634 -3.2350863 @ -0.000004028 -0.000008677 -0.000002866 0.000006749 0.000009770 -0.000001057 0.000026202 -0.000025759 0.000003776 -0.000032626 0.000028985 0.000003164 0.000017896 0.000000338 -0.000004530 -0.000000442 -0.000009658 0.000007946 0.000004629 0.000002472 0.000000646 -0.000001309 0.000002717 -0.000005405 -0.000000848 -0.000001296 0.000001809 -0.000004297 -0.000001965 0.000004419 0.000011574 -0.000006775 -0.000002244 -0.000002112 -0.000002034 -0.000002403 0.000007505 0.000000223 -0.000006826 -0.000011201 0.000004142 0.000000608 -0.000000482 -0.000003047 -0.000001020 -0.000003816 0.000006224 0.000003398 0.000005684 0.000014885 0.000002783 -0.000005538 -0.000013212 0.000003800 -0.000004946 -0.000001120 0.000010576 0.000001740 0.000001493 -0.000010412 -0.000000596 -0.000001145 0.000003111 0.000000215 -0.000001351 0.000004263 -0.000000746 -0.000000307 -0.000000538 -0.000001203 0.000000276 -0.000000806 -0.000000665 0.000000392 0.000000808 -0.000000344 0.000001635 -0.000000528 0.000001512 0.000000666 0.000000641 -0.000000740 0.000000844 -0.000004269 -0.000005732 0.000003095 -0.000001722 -0.000000514 0.000002097 0.000000631 -0.000000711 0.000000868 -0.000001506 0.000001153 -0.000000954 -0.000001776 -0.000002368 -0.000000569 -0.000001073 -0.000000728 -0.000001366 -0.000000920 -0.000000659 -0.000000984 -0.000000925 0.000001535 0.000002069 -0.000000101 0.000000997 0.000002219 0.000000071 -0.000000143 0.000000481 -0.000000354 -0.000001012 -0.000001152 -0.000000357 -0.000000355 -0.000001813 -0.000001790 -0.000000062 -0.000000332 0.000000795 -0.000000348 -0.000001837 0.000000537 0.000001179 -0.000000539 -0.000000356 358.00726099999986 AuxInfo=1/0/N:21,22,12,17,18,15,16,13,19,20,14,1,2,10,11,8,9,7,4,5,6,3/E:(1,2)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(20,21)/CRV:9.3,10.3,16.1,17.1,18.1,22.4/rA:43ClClP4OOOO1O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;;;s3;s3;;s4s12;s5s6s12;s10;s11;s1s15;s2s16;s5s8;s6s9;s19;s20;s12;s12;s13;s13;s14;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131513 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C11H21Cl2N2O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.00726099999986 0 1 AuxInfo=1/0/N:21,22,12,17,18,15,16,13,19,20,14,1,2,10,11,8,9,7,4,5,6,3/E:(1,2)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(20,21)/CRV:9.3,10.3,16.1,17.1,18.1,22.4/rA:43ClClP4OOOO1O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;;;s3;s3;;s4s12;s5s6s12;s10;s11;s1s15;s2s16;s5s8;s6s9;s19;s20;s12;s12;s13;s13;s14;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21943.inp" -scrdir="/scratch/" chk=000131513-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 000131513 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 35 35 31 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 1 0 0 0 0 0 0 2 2 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 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| 0.000180 0.000047 0.073253 0.026232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.323989e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2339.7725997485 286 648 286 99 99 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 43 43 43 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 0 358.00726099999986 AuxInfo=1/0/N:21,22,12,17,18,15,16,13,19,20,14,1,2,10,11,8,9,7,4,5,6,3/E:(1,2)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(20,21)/CRV:9.3,10.3,16.1,17.1,18.1,22.4/rA:43ClClP4OOOO1O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;;;s3;s3;;s4s12;s5s6s12;s10;s11;s1s15;s2s16;s5s8;s6s9;s19;s20;s12;s12;s13;s13;s14;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.542657 0.000000 5.532479 5.323410 0.000000 5.252055 6.572590 1.749105 0.000000 7.757753 9.624287 5.967037 4.281708 0.000000 8.041528 7.446675 4.709330 3.395213 2.363378 0.000000 6.508458 5.069767 1.589637 2.730949 6.524820 5.294432 0.000000 7.639118 10.242734 6.191891 4.631915 2.343508 3.984316 6.307411 0.000000 9.517751 8.121296 5.914618 4.752631 2.988206 2.339599 5.885275 3.524717 0.000000 4.134043 6.417411 1.747977 2.683912 6.840032 5.927577 2.927785 7.038664 7.369953 0.000000 6.605442 4.140783 1.730020 2.878645 6.625072 4.881645 2.750458 7.329535 6.347542 2.666265 0.000000 5.797086 8.305523 4.083299 2.414891 2.443089 2.415503 5.090982 3.728883 4.243897 4.643541 4.695016 0.000000 5.404414 7.045541 2.799862 1.484131 3.819742 2.887535 4.063278 4.870824 4.842144 3.363288 3.228270 1.529627 0.000000 7.025699 8.240904 4.529052 2.893883 1.474340 1.471551 5.130375 2.790315 2.757838 5.516288 5.168954 1.526447 2.548278 0.000000 2.800568 7.849188 2.835182 3.093050 6.790423 6.391837 3.770023 6.712078 7.753509 1.481913 4.064556 4.672167 3.754492 5.649851 0.000000 8.051606 2.798818 2.807776 3.881101 7.165089 5.126948 3.152016 7.893871 6.275008 4.035760 1.475826 5.584991 4.261993 5.727328 5.434970 0.000000 1.888278 8.760310 3.983580 4.012929 7.233940 6.980436 5.170141 7.437654 8.625392 2.451071 4.825717 4.972610 4.147445 6.230487 1.534961 6.288841 0.000000 8.682991 1.889876 3.662568 5.094691 8.647142 6.647298 3.682876 9.211868 7.646955 4.566473 2.473451 7.008569 5.621959 7.194333 6.015899 1.537315 6.893692 0.000000 8.077262 10.438714 6.606516 4.944215 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8.476403 7.688849 9.938727 8.223645 5.651467 6.278939 4.595920 3.856729 6.262184 0.000000 6.397969 4.643938 2.398169 3.292491 6.873464 5.182192 3.665687 7.790503 6.918350 2.752004 1.021277 4.762524 3.247411 5.473705 4.114522 2.160971 4.550863 2.993865 7.875165 6.063195 9.224926 6.178129 5.347610 5.167178 2.854698 3.139151 5.583807 2.832034 0.000000 2.941173 8.219727 3.448603 3.934444 7.627771 7.294909 3.999662 7.270575 8.459039 2.154018 4.757155 5.646205 4.783830 6.509335 1.106388 6.027966 2.177540 6.401136 7.931785 8.224666 9.365511 9.131917 5.221234 6.447582 5.573476 4.396303 6.121119 2.448204 4.903839 0.000000 2.992588 8.119915 2.831667 2.519365 5.864115 5.705462 3.658086 5.640353 6.934721 2.112192 4.285759 3.923126 3.279812 4.801405 1.102814 5.589071 2.174855 6.372790 6.207827 6.703396 7.631079 7.721208 3.448651 4.766199 4.225037 3.036194 4.484697 2.995906 4.460526 1.782896 0.000000 8.639357 2.916605 3.637221 4.397399 7.184843 4.990400 4.160490 8.209079 6.285873 4.787496 2.122116 5.688265 4.435459 5.818887 6.169260 1.105071 6.851576 2.182568 8.202028 5.367866 9.450384 4.971702 6.532405 6.065016 3.598864 4.833749 5.886519 4.876603 2.418111 6.870717 6.293853 0.000000 8.323789 3.004496 2.829581 3.705924 6.725003 4.705042 2.729598 7.270260 5.491928 4.375766 2.114555 5.442495 4.301788 5.309511 5.647142 1.103657 6.677011 2.165234 7.490121 4.868621 8.826558 4.796445 6.143335 6.104383 3.750103 4.917586 5.048466 4.586260 2.999460 6.190904 5.620158 1.787632 0.000000 2.438737 8.724697 4.020624 3.747729 6.602905 6.343561 5.400786 7.114901 8.171973 2.753951 4.652779 4.270015 3.498687 5.653120 2.198227 6.122753 1.099684 6.908133 7.307278 7.622620 8.566615 8.414716 3.959335 4.588878 4.272811 2.529204 5.817767 3.300526 4.249960 3.104558 2.515394 6.528689 6.542958 0.000000 2.427875 8.766175 4.455678 4.814995 8.232808 7.805535 5.626308 8.504428 9.511076 2.753034 5.045501 5.904739 4.930783 7.175681 2.205447 6.481458 1.100960 6.881289 8.852787 8.992031 10.178629 9.716637 5.597381 6.325856 5.591864 4.050814 7.174890 2.757630 4.657104 2.555846 3.108613 7.038812 7.006543 1.808395 0.000000 8.454946 2.439470 3.502177 5.093009 8.858293 7.018374 3.159840 9.144588 7.834658 4.356295 2.812479 7.238865 5.878484 7.393860 5.720241 2.193117 6.756297 1.099614 9.541610 7.297173 10.964708 7.263691 7.738256 7.944252 5.540904 6.136088 7.037795 4.016147 3.488747 5.931938 6.093842 3.100279 2.472659 6.934752 6.745726 0.000000 8.637536 2.431885 4.116551 5.580344 9.233577 7.253442 4.420900 9.922113 8.479980 4.646075 2.750060 7.408697 5.943202 7.783442 6.117297 2.206620 6.795346 1.100718 10.131978 7.708040 11.503169 7.472133 8.018843 7.898940 5.426114 6.005534 7.677907 4.189860 2.906052 6.512071 6.627431 2.579018 3.101290 6.800637 6.624398 1.816845 0.000000 9.254598 12.104975 8.414037 6.691202 2.531090 4.728193 8.921485 3.263999 4.705583 9.136601 9.136964 4.688220 6.187959 3.999131 8.852240 9.689747 9.128617 11.176070 2.162385 5.007201 1.101837 6.176171 4.617974 4.531362 6.537773 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9.296492 7.359840 5.430715 2.155633 5.951783 1.103684 5.932251 4.814061 4.405643 6.067012 4.604071 8.705902 6.502420 9.659219 8.191342 5.396629 5.531571 8.594745 9.993147 7.968536 7.962490 6.047986 6.992090 5.484320 0.000000 11.178412 7.224381 6.807972 6.077965 4.993586 3.345365 6.830882 6.115531 2.635219 8.389809 6.569068 5.752941 5.928062 4.587277 9.151369 6.008086 9.956623 7.283691 5.676289 2.146456 6.243871 1.099148 6.661894 5.950111 5.262154 6.957417 4.731115 9.051451 7.062511 9.929987 8.555223 5.638108 5.316198 9.413723 10.671422 7.744316 8.076090 6.632541 7.149991 5.624287 1.803190 0.000000 9.968436 5.859782 5.406622 4.873415 4.896662 2.666935 5.659841 6.214368 3.175662 6.931865 4.914867 4.845812 4.635328 4.053186 7.840287 4.374623 8.579101 5.723787 5.854356 2.156357 6.722339 1.104108 5.855762 5.060439 3.797448 5.584837 4.291419 7.520517 5.335297 8.666043 7.392068 3.915945 3.854697 8.025921 9.195952 6.293100 6.424712 6.999323 7.680840 6.367705 1.779695 1.800259 0.000000 C11H21Cl2N2O6P 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 0 358.00726099999986 AuxInfo=1/0/N:21,22,12,17,18,15,16,13,19,20,14,1,2,10,11,8,9,7,4,5,6,3/E:(1,2)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(20,21)/CRV:9.3,10.3,16.1,17.1,18.1,22.4/rA:43ClClP4OOOO1O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;;;s3;s3;;s4s12;s5s6s12;s10;s11;s1s15;s2s16;s5s8;s6s9;s19;s20;s12;s12;s13;s13;s14;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1634025 0.1302842 0.0781809 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= 17391 NPrTT= 84777 LenC2= 13891 LenP2D= 40703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.65D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 258 258 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2251.84262155615 -2251.28448249578 0.558139060377 -2252.08635486075 -0.801872364977 -2252.40231310579 -0.315958245035 -2252.51725692804 -0.114943822249 -2252.52637961822 -0.009122690178 -2252.52965631835 -0.003276700128 -2252.53025661530 -0.000600296956 -2252.53038603422 -0.000129418922 -2252.53039460031 -0.000008566083 -2252.53053127295 -0.000136672643 -2252.53052601626 0.000005256693 -2252.53053240136 -0.000006385101 -2252.53053238228 0.000000019076 -2252.53053246126 -0.000000078973 -2252.53053246665 -0.000000005391 -2252.53053246737 -0.000000000725 -2252.53053246748 -0.000000000110 -2252.53053246748 -0.000000000001 -2252.53053247 19 2.244343144606e+03 -9.997247825319e+03 3.160601548497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034976. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 2.28D+02 3.32D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.51D+02 1.95D+00. 129 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 4.46D-01 7.08D-02. 129 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.70D-04 1.10D-03. 87 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.06D-08 7.09D-06. 7 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 6.94D-13 7.82D-08. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.27D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 612 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.930 -26.051 230.738 -4.875 0.764 155.191 287.726 -38.877 340.705 -15.788 -5.214 321.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4214.400S 2017-07-16T11:21:15.000+02:00 -100.69761 -100.69176 -76.51218 -18.81650 -18.80979 -18.79761 -18.77340 -18.76666 -18.74316 -14.03902 -14.03753 -10.04278 -10.03682 -10.02005 -9.97604 -9.97156 -9.96281 -9.96234 -9.96147 -9.92599 -9.91808 -9.91008 -9.17622 -9.17038 -7.00203 -6.99611 -6.98835 -6.98811 -6.98262 -6.98228 -6.48168 -4.69841 -4.69755 -4.69728 -1.03114 -1.00379 -0.96166 -0.95269 -0.92849 -0.89645 -0.85298 -0.84468 -0.77950 -0.77224 -0.74615 -0.70131 -0.69242 -0.68734 -0.66607 -0.63970 -0.59296 -0.57920 -0.57407 -0.55831 -0.54712 -0.51897 -0.50994 -0.47524 -0.47002 -0.46133 -0.44838 -0.44507 -0.43657 -0.43528 -0.42949 -0.42456 -0.41966 -0.41193 -0.39959 -0.39909 -0.39571 -0.39133 -0.37726 -0.37214 -0.36684 -0.36393 -0.35990 -0.35814 -0.35264 -0.34784 -0.34475 -0.34201 -0.33231 -0.33067 -0.31348 -0.30391 -0.27944 -0.27408 -0.26873 -0.26495 -0.26401 -0.26181 -0.25665 -0.25416 -0.25192 -0.23837 -0.23547 -0.23224 -0.22885 -0.05875 -0.05537 -0.05047 -0.03736 -0.02316 0.01596 0.03025 0.03778 0.04455 0.05086 0.06100 0.06220 0.07364 0.07714 0.07986 0.09183 0.09666 0.10569 0.11002 0.11744 0.11980 0.12311 0.12796 0.13037 0.13527 0.14316 0.14920 0.15173 0.15413 0.15961 0.16241 0.16328 0.16813 0.17348 0.17824 0.18136 0.18182 0.18599 0.19253 0.20248 0.21168 0.21484 0.22370 0.22973 0.23767 0.24714 0.25206 0.25467 0.25766 0.26302 0.26530 0.26843 0.28145 0.28411 0.28623 0.29366 0.30009 0.30636 0.31989 0.33337 0.34877 0.35638 0.36657 0.36834 0.37061 0.37322 0.38092 0.39101 0.40437 0.41738 0.42141 0.43657 0.45197 0.46362 0.48037 0.48561 0.50097 0.50239 0.52237 0.52654 0.53907 0.54412 0.58948 0.59840 0.61140 0.61631 0.63082 0.64502 0.64839 0.65578 0.66908 0.68004 0.68961 0.70053 0.71242 0.73051 0.73569 0.73730 0.74535 0.77004 0.77637 0.78627 0.79157 0.80570 0.82728 0.83438 0.84253 0.85106 0.85903 0.86081 0.87296 0.87721 0.88918 0.89445 0.90871 0.92330 0.92844 0.93728 0.94192 0.95592 0.96569 0.99457 1.02776 1.03093 1.03768 1.04635 1.05286 1.05875 1.07085 1.07299 1.08167 1.08844 1.09523 1.10743 1.11777 1.12077 1.13312 1.15841 1.16850 1.19673 1.21047 1.25614 1.27727 1.30464 1.34409 1.37286 1.41036 1.58076 1.60064 1.64490 1.67421 1.67860 1.79493 4.63942 4.68263 4.76991 5.89380 5.89692 5.90011 5.90264 5.91222 5.91729 6.26597 8.64260 8.64623 22.35434 22.36788 22.44590 22.45508 22.46243 22.53326 22.57790 22.58058 22.59840 22.60618 22.63798 31.41250 31.45737 41.48182 41.48352 41.50516 41.51377 41.51652 41.54117 166.63043 217.51471 217.51843 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 Cl Cl P O O O O O O N N 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 -0.055934 -0.063615 1.393231 -0.508781 -0.267775 -0.272897 -0.578021 -0.219211 -0.220328 -0.746459 -0.758666 -0.456910 -0.263185 0.057704 -0.273046 -0.295891 -0.551884 -0.536820 0.309160 0.320647 -0.752886 -0.756785 0.242740 0.230162 0.241589 0.209364 0.310867 0.327784 0.337581 0.256726 0.267495 0.238896 0.270547 0.262276 0.257900 0.292339 0.249552 0.246338 0.246720 0.260941 0.250547 0.252153 0.245834 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 21 22 Cl Cl P O O O O O O N N C C C C C C C C C C C -0.055934 -0.063615 1.393231 -0.508781 -0.267775 -0.272897 -0.578021 -0.219211 -0.220328 -0.418676 -0.421086 0.015993 0.187768 0.368571 0.251176 0.213552 -0.031708 0.005071 0.309160 0.320647 0.001113 -0.008250 0.00000 6.25286447e-01 4.12931648e-01 -3.21324415e+00 2.03930205e+02 -2.60509355e+01 2.30737746e+02 -4.87477793e+00 7.64431016e-01 1.55190660e+02 -6.5324 -3.4228 -0.0010 -0.0005 0.0012 4.3368 5.0250 9.9418 17.3028 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2540 9.8776 17.2071 22.5134 27.9283 30.1064 37.2592 38.6996 45.4419 55.1789 72.7113 75.2809 79.1147 83.9899 85.4410 101.5833 116.7688 142.6405 165.6612 187.5146 200.2651 210.3332 212.0275 223.3626 239.8796 252.9877 289.8048 300.1131 320.0077 348.1398 373.1548 404.2541 421.5599 438.6254 455.6284 479.7880 489.0303 527.4334 551.9699 568.1462 573.8960 602.1462 629.2954 641.9541 681.4799 685.6478 748.0328 765.7639 785.7272 798.1434 805.3595 827.9063 869.3975 891.6808 908.2318 972.4954 981.6144 1004.3060 1011.6982 1017.4950 1026.1379 1041.2942 1041.6081 1043.7393 1046.4376 1056.3018 1080.7444 1089.8236 1112.4720 1138.5881 1150.3274 1164.1487 1172.2929 1194.2182 1204.4943 1237.9943 1251.2594 1257.6274 1288.3722 1292.3569 1309.9741 1341.6045 1354.7372 1360.1695 1360.7157 1373.4456 1382.0595 1383.1698 1385.9324 1406.1114 1443.4669 1451.6551 1451.9061 1452.1986 1453.0313 1453.5684 1453.9044 1463.6531 1476.0823 1479.7376 1670.4972 1680.3478 2974.4346 3006.8983 3007.0474 3007.2090 3016.1879 3016.9563 3047.6477 3054.3460 3057.5152 3072.2985 3084.1460 3086.9715 3088.2720 3095.0596 3099.3861 3142.0588 3142.8461 3144.8491 3150.3991 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