Gaussian 09 GINC-KIMIK2022 CBGUSER 000156729 EM64L-G09RevD.01 31-Aug-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 412.9551609999998 0 1 AuxInfo=1/0/N:23,24,10,17,18,21,22,13,14,15,16,11,12,19,20,9,3,4,1,2,8,6,7,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,24.4/rA:39ClClClClP4OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s9;s6;s7;s11;s12;s13;s14;s11;s12;s3s15;s4s16;s17s19;s18s20;s15;s16;s10;s10;s10;s13;s14;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28074.inp" -scrdir="/scratch/" chk=000156729.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 000156729 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 35 35 35 35 31 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 5 6 7 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 9 9 19 20 6 7 8 9 11 12 10 25 26 27 13 17 14 18 15 28 16 29 19 23 20 24 21 30 22 31 21 22 32 33 34 35 36 37 38 39 1.7827 1.7916 1.7258 1.7259 1.6201 1.6143 1.5023 1.7976 1.3686 1.366 1.5214 1.0956 1.0954 1.0958 1.3912 1.3912 1.3924 1.3925 1.3949 1.0858 1.3949 1.0815 1.3949 1.4945 1.395 1.4945 1.395 1.0863 1.3949 1.0865 1.3949 1.3948 1.087 1.0871 1.0956 1.0949 1.0951 1.0949 1.0956 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 1 1 1 2 2 5 9 9 9 25 25 26 6 6 13 7 7 14 11 11 15 12 12 16 13 13 19 14 14 20 11 11 21 12 12 22 3 3 15 4 4 16 17 17 19 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 5 5 5 5 5 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 8 9 8 9 9 11 12 2 5 10 5 10 10 25 26 27 26 27 27 13 17 17 14 18 18 15 28 28 16 29 29 19 23 23 20 24 24 21 30 30 22 31 31 15 21 21 16 22 22 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 102.0838 113.3855 102.0727 117.0936 105.6064 114.7915 125.1196 127.2492 107.9516 108.7228 109.419 106.6828 109.0572 114.7808 110.9334 111.1168 112.0173 106.7649 107.8969 107.8905 119.7515 119.7261 120.5223 119.8461 119.8136 120.3403 119.7358 120.1325 120.1214 119.8325 121.6865 118.4618 120.0045 118.3619 121.6336 119.9984 118.3667 121.6349 119.7433 120.4731 119.7835 119.831 120.4089 119.7601 121.3059 118.6957 119.9984 121.3041 118.6975 119.9984 119.9956 119.0857 120.9187 119.9993 119.0857 120.9149 111.8926 110.5976 110.5171 107.1223 107.0627 109.5186 110.5869 111.9846 110.5043 107.1316 109.5193 106.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 8 9 6 6 6 7 7 7 8 8 8 5 5 5 5 1 1 1 2 2 2 5 5 5 6 6 17 17 6 6 13 13 7 7 18 18 7 7 14 14 11 11 28 28 12 12 29 29 13 13 23 23 13 13 13 19 19 19 14 14 24 24 14 14 14 20 20 20 11 11 30 30 12 12 31 31 3 3 15 15 4 4 16 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 11 11 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 11 11 11 12 12 12 1 2 10 1 2 10 1 2 10 13 17 14 18 25 26 27 25 26 27 25 26 27 15 28 15 28 21 30 21 30 16 29 16 29 22 31 22 31 19 23 19 23 20 24 20 24 3 21 3 21 34 35 36 34 35 36 4 22 4 22 37 38 39 37 38 39 19 32 19 32 20 33 20 33 17 32 17 32 18 33 18 33 70.9019 -55.9702 179.9969 -73.6229 50.8119 -179.9953 -179.813 63.9997 -56.9165 -73.4325 170.3802 49.4641 57.1017 -59.0856 179.9982 59.9357 -120.0017 -30.0703 149.9996 62.0461 -179.3471 -58.5905 179.9205 -61.4727 59.2839 -60.4756 58.1312 178.8878 -179.9349 1.2302 0.0021 -178.8329 179.9492 0.0619 0.0122 -179.8751 -179.9394 -1.5584 -0.0097 178.3713 179.9529 -0.1233 0.0231 179.947 -0.0126 179.9512 178.8225 -1.2138 -0.0076 179.9514 -178.4405 1.5185 -179.9772 0.0088 0.0603 -179.9537 0.0859 119.4256 -119.1247 -179.951 -60.6113 60.8384 -179.9888 0.0113 0.0536 -179.9463 -119.1008 0.3039 119.4644 60.8575 -179.7378 -60.5773 -0.0159 -179.938 179.8722 -0.0499 -0.0193 179.9517 -179.9436 0.0274 179.9918 -0.0876 0.0054 179.9261 -179.9977 0.0318 0.0022 -179.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 18915 NPrTT= 91495 LenC2= 15700 LenP2D= 46581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.49D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00434 0.00487 0.00838 0.01015 0.01181 0.01605 0.01609 0.02153 0.02156 0.02156 0.02157 0.02158 0.02159 0.02161 0.02172 0.02177 0.02178 0.02181 0.02188 0.02201 0.02204 0.02237 0.02270 0.02348 0.03144 0.05728 0.05811 0.05846 0.07225 0.07229 0.07272 0.07307 0.07374 0.07727 0.10342 0.12772 0.13082 0.14986 0.15681 0.15818 0.15987 0.15994 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16013 0.16026 0.16034 0.16046 0.16322 0.18131 0.19275 0.21057 0.21574 0.22089 0.22395 0.22661 0.23559 0.23962 0.24612 0.24814 0.24998 0.25000 0.25014 0.25042 0.25353 0.25449 0.26894 0.27408 0.28203 0.29338 0.30937 0.32951 0.32960 0.33493 0.34135 0.34155 0.34169 0.34192 0.34222 0.34228 0.34246 0.34255 0.34470 0.34993 0.35158 0.35220 0.35240 0.35310 0.35569 0.36347 0.42538 0.42612 0.42833 0.43096 0.45776 0.46129 0.46477 0.46514 0.46578 0.46765 0.47045 0.47625 0.48570 0.51865 0.52173 0.72555 RFO step: Lambda=-1.27774716D-08. 1 2 0.00117873 0.00000050 0.00000020 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.53893 3.53996 3.45566 3.45590 3.29711 3.29624 3.00028 3.62529 2.69685 2.69639 2.86762 2.08427 2.08436 2.08387 2.66771 2.66341 2.66773 2.66370 2.68039 2.06749 2.68050 2.06754 2.67781 2.86100 2.67759 2.86096 2.66560 2.06580 2.66546 2.06582 2.66024 2.66023 2.06623 2.06625 2.08252 2.08896 2.08888 2.08885 2.08250 2.08888 1.81180 2.04184 1.70658 2.04287 1.70475 2.09432 2.17861 2.18192 1.89910 1.85530 1.93263 1.85546 1.93132 1.98581 1.91797 1.91763 1.91179 1.90425 1.90624 1.90583 2.13232 2.02442 2.12524 2.13532 2.02150 2.12508 2.09990 2.09531 2.08793 2.09951 2.09591 2.08773 2.04257 2.10605 2.13456 2.04319 2.10568 2.13430 2.06996 2.09497 2.11823 2.07026 2.09474 2.11815 2.08107 2.05656 2.14556 2.08111 2.05685 2.14523 2.08307 2.10202 2.09808 2.08302 2.10198 2.09817 1.93637 1.93995 1.93859 1.89360 1.89207 1.86075 1.93984 1.93644 1.93841 1.89384 1.86090 1.89191 1.73858 -0.54068 -2.80056 -1.72123 0.55742 2.81649 -3.04846 1.21323 -0.91685 -1.21310 3.04859 0.91851 1.01073 -1.01077 -3.14085 0.77812 -2.41526 -0.74275 2.45253 1.04377 3.13921 -1.05046 -3.13210 -1.03667 1.05685 -1.04453 1.05090 -3.13877 3.08868 -0.06371 0.00185 3.13264 -3.08138 0.05241 0.00865 -3.14074 -3.08698 0.06342 -0.00222 -3.13501 3.08028 -0.05272 -0.00798 -3.14098 -0.00821 3.13661 -3.13905 0.00577 0.00809 -3.13752 3.14092 -0.00469 -3.13713 0.00438 0.00118 -3.14050 -0.00896 2.09969 -2.11477 3.13603 -1.03850 1.03023 3.13753 -0.00408 0.00003 -3.14158 -2.10997 -0.00104 2.10449 1.02739 3.13632 -1.04134 -0.01234 3.13538 3.13716 0.00170 0.01186 -3.13537 -3.13845 -0.00249 -3.13568 -0.00020 0.00600 3.14148 3.13558 -0.00039 -0.00600 3.14121 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 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-0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 3.53893 3.53998 3.45558 3.45583 3.29718 3.29630 3.00032 3.62534 2.69679 2.69631 2.86762 2.08427 2.08436 2.08387 2.66771 2.66343 2.66775 2.66371 2.68038 2.06750 2.68049 2.06755 2.67782 2.86102 2.67761 2.86097 2.66558 2.06580 2.66545 2.06583 2.66025 2.66024 2.06623 2.06625 2.08252 2.08896 2.08889 2.08885 2.08250 2.08889 1.81175 2.04185 1.70661 2.04294 1.70471 2.09429 2.17860 2.18197 1.89911 1.85529 1.93265 1.85544 1.93132 1.98580 1.91796 1.91762 1.91178 1.90427 1.90626 1.90584 2.13234 2.02442 2.12522 2.13535 2.02151 2.12504 2.09991 2.09530 2.08792 2.09954 2.09588 2.08773 2.04258 2.10605 2.13455 2.04321 2.10569 2.13429 2.06996 2.09496 2.11824 2.07027 2.09473 2.11815 2.08108 2.05658 2.14553 2.08113 2.05686 2.14520 2.08309 2.10202 2.09806 2.08305 2.10198 2.09814 1.93637 1.93996 1.93858 1.89360 1.89206 1.86075 1.93984 1.93644 1.93840 1.89385 1.86090 1.89190 1.73872 -0.54060 -2.80046 -1.72027 0.55840 2.81745 -3.04835 1.21334 -0.91672 -1.21305 3.04864 0.91858 1.01082 -1.01068 -3.14074 0.77800 -2.41535 -0.74260 2.45271 1.04381 3.13925 -1.05043 -3.13203 -1.03660 1.05691 -1.04450 1.05094 -3.13874 3.08870 -0.06366 0.00182 3.13265 -3.08143 0.05240 0.00864 -3.14071 -3.08695 0.06339 -0.00222 -3.13507 3.08028 -0.05274 -0.00795 -3.14097 -0.00818 3.13659 -3.13904 0.00572 0.00807 -3.13752 3.14095 -0.00463 -3.13717 0.00437 0.00120 -3.14045 -0.00859 2.10008 -2.11438 3.13635 -1.03817 1.03056 3.13756 -0.00405 0.00004 -3.14157 -2.11041 -0.00146 2.10405 1.02697 3.13592 -1.04175 -0.01230 3.13540 3.13716 0.00168 0.01183 -3.13537 -3.13845 -0.00247 -3.13567 -0.00018 0.00597 3.14147 3.13557 -0.00042 -0.00600 3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.004546 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.177361e-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 1 2 3 4 5 5 5 5 6 7 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 9 9 19 20 6 7 8 9 11 12 10 25 26 27 13 17 14 18 15 28 16 29 19 23 20 24 21 30 22 31 21 22 32 33 34 35 36 37 38 39 1.8727 1.8733 1.8287 1.8288 1.7448 1.7443 1.5877 1.9184 1.4271 1.4269 1.5175 1.1029 1.103 1.1027 1.4117 1.4094 1.4117 1.4096 1.4184 1.0941 1.4185 1.0941 1.417 1.514 1.4169 1.514 1.4106 1.0932 1.4105 1.0932 1.4077 1.4077 1.0934 1.0934 1.102 1.1054 1.1054 1.1054 1.102 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 1 1 1 2 2 5 9 9 9 25 25 26 6 6 13 7 7 14 11 11 15 12 12 16 13 13 19 14 14 20 11 11 21 12 12 22 3 3 15 4 4 16 17 17 19 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 5 5 5 5 5 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 8 9 8 9 9 11 12 2 5 10 5 10 10 25 26 27 26 27 27 13 17 17 14 18 18 15 28 28 16 29 29 19 23 23 20 24 24 21 30 30 22 31 31 15 21 21 16 22 22 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 103.8086 116.9886 97.7799 117.0479 97.675 119.9958 124.8254 125.0147 108.8105 106.3006 110.7316 106.3102 110.6563 113.7784 109.8916 109.8723 109.5373 109.1057 109.2197 109.1959 122.1732 115.9905 121.7676 122.3447 115.8235 121.758 120.3152 120.0523 119.6296 120.2933 120.0869 119.6179 117.0307 120.6675 122.3015 117.0663 120.6467 122.2866 118.5998 120.0329 121.3658 118.6173 120.0195 121.3613 119.2363 117.8323 122.9314 119.2386 117.8487 122.9127 119.3511 120.437 120.211 119.3483 120.4346 120.2163 110.9457 111.1509 111.0732 108.4951 108.4075 106.6132 111.1447 110.9497 111.0626 108.509 106.6216 108.3986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 6 8 9 6 6 6 7 7 7 8 8 8 5 5 5 5 1 1 1 2 2 2 5 5 5 6 6 17 17 6 6 13 13 7 7 18 18 7 7 14 14 11 11 28 28 12 12 29 29 13 13 23 23 13 13 13 19 19 19 14 14 24 24 14 14 14 20 20 20 11 11 30 30 12 12 31 31 3 3 15 15 4 4 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 11 11 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 11 11 11 12 12 12 1 2 10 1 2 10 1 2 10 13 17 14 18 25 26 27 25 26 27 25 26 27 15 28 15 28 21 30 21 30 16 29 16 29 22 31 22 31 19 23 19 23 20 24 20 24 3 21 3 21 34 35 36 34 35 36 4 22 4 22 37 38 39 37 38 39 19 32 19 32 20 33 20 33 17 32 17 32 18 33 18 99.6132 -30.9788 -160.4602 -98.6192 31.9375 161.3732 -174.6637 69.5128 -52.5315 -69.5055 174.6711 52.6268 57.9105 -57.9129 -179.9572 44.5832 -138.3843 -42.5563 140.5194 59.8037 179.8634 -60.1871 -179.4564 -59.3967 60.5528 -59.8474 60.2123 -179.8382 176.9685 -3.6503 0.106 179.4872 -176.5499 3.0031 0.4957 -179.9513 -176.8709 3.6334 -0.1272 -179.6228 176.487 -3.0207 -0.457 -179.9647 -0.4705 179.7143 -179.8543 0.3305 0.4637 -179.7666 179.9617 -0.2686 -179.744 0.2509 0.0678 -179.9372 -0.5136 120.3033 -121.1671 179.6812 -59.5019 59.0277 179.7673 -0.2336 0.0016 -179.9992 -120.8926 -0.0596 120.5782 58.8648 179.6979 -59.6644 -0.7072 179.644 179.746 0.0971 0.6794 -179.6432 -179.8197 -0.1424 -179.6612 -0.0116 0.3438 179.9934 179.6555 -0.0226 -0.3437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 412.9551609999998 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0.22755 0.22688 0.70511 0.89382 0.93631 0.57211 0.91250 0.94251 0.74220 1.22736 0.95339 1.02659 1.03080 0.13445 1.83348 1.82773 1.83393 0.16412 0.16651 0.16417 0.61162 0.53388 0.60884 0.32420 0.32674 0.13774 1.13206 0.85966 0.91168 0.93460 1.08601 1.17837 1.26717 0.31203 0.39538 0.46939 1.13204 0.85968 0.90883 0.94127 1.09185 1.16664 1.27764 0.31797 0.37009 0.48209 1.13254 0.85914 0.95282 1.01505 1.19148 1.18369 1.01393 0.45019 0.43687 0.31689 1.17439 0.81384 0.69614 0.94855 0.88995 0.77050 0.92221 0.21150 0.13400 0.20848 1.17419 0.81432 0.72446 0.64945 0.95375 0.95873 0.81763 0.21637 0.20638 0.04781 1.17435 0.81396 0.77262 0.25624 0.74948 0.84782 0.97753 -0.03110 0.16785 -0.16217 1.17435 0.81398 0.77470 0.23996 0.74688 0.86419 0.96254 -0.00502 0.11928 -0.11846 1.17430 0.81394 0.75097 0.54996 0.91935 0.80270 0.93481 0.15988 0.20627 0.25820 1.17427 0.81391 0.75052 0.54897 0.91373 0.83581 0.91716 0.12725 0.23620 0.23613 1.17435 0.81392 0.75953 0.32054 0.91007 0.79137 0.90535 -0.23525 0.14685 -0.23735 1.17435 0.81388 0.75903 0.33126 0.91171 0.80381 0.88921 -0.18295 0.03200 -0.17702 1.17431 0.81405 0.75085 0.54241 0.91018 0.81073 0.92716 0.10342 0.21831 0.16443 1.17430 0.81409 0.74868 0.54300 0.91568 0.82751 0.90808 0.11363 0.20035 0.18197 1.17431 0.81385 0.74122 0.71118 0.79632 0.85739 0.96200 -0.01383 0.23293 0.13875 1.17431 0.81385 0.74068 0.71325 0.79761 0.87037 0.94916 -0.00452 0.20373 0.15723 1.17435 0.81405 0.75431 0.49713 0.91404 0.78991 0.92833 0.04182 0.18052 0.06547 1.17435 0.81405 0.75420 0.49641 0.90680 0.81827 0.90684 0.00650 0.21053 0.08084 1.17414 0.81430 0.72397 0.71884 0.93906 0.93134 0.88700 0.23091 0.22035 0.16946 1.17414 0.81429 0.72412 0.71678 0.93179 0.93518 0.89074 0.21612 0.23307 0.17243 0.50682 0.23335 0.50639 0.22966 0.50651 0.22611 0.51227 0.18133 0.51217 0.16560 0.51505 0.23210 0.51508 0.22701 0.51544 0.22889 0.51549 0.22772 0.51459 0.24990 0.51002 0.24362 0.51026 0.24885 0.51002 0.24330 0.51465 0.25104 0.50998 0.24701 0.3522 -0.2230 -2.8575 2.8877 -179.2199 -178.5137 -166.1689 -2.7730 -13.9344 5.4381 -4.5857 -3.8795 8.4652 -2.7730 -13.9344 5.4381 -24.4775 1.8035 -57.2108 -16.2356 -4.3716 -36.6676 -45.3590 -6.8195 -3.2364 -3.0270 -9197.2297 -4415.5482 -1385.6661 -54.3424 -294.5356 -29.4473 97.6453 -164.9282 19.9208 -2321.5494 -1720.6557 -897.2643 13.2875 -41.0372 -9.2568 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 0 412.9551609999998 AuxInfo=1/0/N:23,24,10,17,18,21,22,13,14,15,16,11,12,19,20,9,3,4,1,2,8,6,7,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,24.4/rA:39ClClClClP4OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s9;s6;s7;s11;s12;s13;s14;s11;s12;s3s15;s4s16;s17s19;s18s20;s15;s16;s10;s10;s10;s13;s14;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.046065 0.000000 10.227261 8.690410 0.000000 8.705267 10.236387 9.533196 0.000000 3.033841 3.034461 7.236263 7.242368 0.000000 4.426104 3.351307 6.027695 7.901580 1.744756 0.000000 3.348090 4.424753 7.910859 6.027644 1.744295 2.745817 0.000000 3.602615 3.603173 7.161267 7.182620 1.587682 2.842383 2.842881 0.000000 1.872723 1.873265 8.711634 8.715934 1.918420 2.762374 2.759839 3.040810 0.000000 2.796748 2.795965 9.066742 9.059901 2.886287 3.106345 3.104484 4.322852 1.517481 0.000000 5.730929 4.455474 4.603693 7.860910 2.815091 1.427111 3.709644 3.360374 4.139035 4.513957 0.000000 4.461943 5.733307 7.862976 4.604140 2.816860 3.702298 1.426870 3.369223 4.139956 4.510257 4.260315 0.000000 6.213249 4.807090 4.111645 8.094743 3.335149 2.484961 4.490140 3.194499 4.803711 5.511412 1.411692 4.866940 0.000000 4.846525 6.222094 8.027523 4.112042 3.329366 4.459965 2.486809 3.191764 4.817491 5.520915 4.823696 1.411702 5.043200 0.000000 7.622163 6.137740 2.807703 8.480558 4.716251 3.774979 5.717396 4.455096 6.215823 6.854699 2.454820 5.883254 1.418404 5.957850 0.000000 6.174246 7.632680 8.414049 2.807753 4.714469 5.690575 3.775889 4.461518 6.228245 6.860287 5.845596 2.454608 5.973901 1.418460 6.658448 0.000000 6.790534 5.553663 4.101570 8.021848 3.951961 2.405406 4.423379 4.682053 5.134229 5.146503 1.409418 4.824468 2.464619 5.567420 2.869782 6.417490 0.000000 5.535136 6.790141 8.092762 4.101760 3.962442 4.438679 2.403137 4.704611 5.124846 5.127216 4.866950 1.409568 5.659984 2.464644 6.516575 2.869232 5.045536 0.000000 8.423062 6.947042 1.828658 8.617372 5.439974 4.200205 6.174291 5.495984 6.888223 7.253641 2.775322 6.277454 2.418006 6.553908 1.417035 7.149431 2.432710 6.624040 0.000000 6.960275 8.430529 8.617086 1.828782 5.445187 6.165120 4.200071 5.514864 6.891886 7.247703 6.275376 2.775637 6.615597 2.418417 7.208072 1.416921 6.558695 2.432611 7.438475 0.000000 8.090093 6.724244 2.780197 8.413490 5.158746 3.700702 5.653353 5.613048 6.460310 6.546047 2.424772 5.840529 2.828140 6.405603 2.481655 7.060219 1.410573 5.981225 1.407738 7.155225 0.000000 6.713727 8.092652 8.479431 2.780537 5.168847 5.662397 3.699129 5.638254 6.454428 6.528812 5.874125 2.425062 6.501124 2.828432 7.164067 2.481331 5.961674 1.410503 7.213706 1.407733 6.672992 0.000000 8.425548 6.919796 3.135174 9.080242 5.686048 5.033076 6.796411 5.033920 7.190710 8.025093 3.844907 6.867591 2.548454 6.665561 1.513978 7.248917 4.383750 7.616381 2.567678 7.951281 3.873746 8.136977 0.000000 6.976662 8.440386 8.952719 3.134827 5.680130 6.757092 5.034651 5.031779 7.210618 8.038855 6.803016 3.844589 6.647103 2.548216 7.203049 1.513952 7.487521 4.383177 7.842052 2.567372 7.990331 3.873366 7.497858 0.000000 2.974473 3.782134 9.308352 8.327525 3.072043 3.449538 2.639595 4.560827 2.158279 1.102948 4.807015 3.926451 5.886242 5.064167 7.198002 6.313781 5.309262 4.353548 7.510112 6.551457 6.716315 5.736651 8.418105 7.583377 0.000000 3.782467 2.969201 8.340939 9.302500 3.075032 2.644650 3.454143 4.562533 2.158070 1.102997 3.934590 4.806531 5.053930 5.887755 6.309485 7.196741 4.385535 5.303876 6.563525 7.505611 5.765049 6.709582 7.568313 8.418372 1.797075 0.000000 2.972558 2.974720 10.022009 10.013213 3.858151 4.111338 4.107060 5.173320 2.153602 1.102736 5.504282 5.499067 6.456508 6.470289 7.801906 7.811102 6.123890 6.097061 8.219003 8.211366 7.510404 7.486234 8.932942 8.954770 1.798134 1.797908 0.000000 5.684992 4.328045 4.984494 8.224279 3.051192 2.732843 4.441910 2.486281 4.471288 5.445217 2.176418 4.877981 1.094070 4.854384 2.177909 5.863348 3.449754 5.891282 3.416964 6.711017 3.922098 6.746114 2.754012 6.385419 5.888821 5.166060 6.330026 0.000000 4.394448 5.697876 8.108407 4.984525 3.037191 4.396880 2.736683 2.460968 4.495646 5.467015 4.804481 2.176819 4.807303 1.094096 5.793949 2.177854 5.777854 3.450095 6.604510 3.417189 6.620696 3.922428 6.342542 2.753417 5.192351 5.894753 6.360813 4.390372 0.000000 6.750171 5.686654 4.968774 8.104845 4.152788 2.604399 4.326608 5.181414 5.077634 4.774613 2.173420 4.808946 3.449155 5.782026 3.962777 6.644505 1.093173 4.814840 3.434269 6.619026 2.188599 5.809419 5.476704 7.861298 4.828125 3.944738 5.717305 4.342556 6.118452 0.000000 5.646157 6.745059 8.228121 4.969018 4.167307 4.361795 2.600722 5.207480 5.058546 4.742594 4.885264 2.173424 5.898744 3.449122 6.776552 3.962241 4.865910 1.093186 6.732564 3.434170 5.885746 2.188499 8.014717 5.476147 3.892534 4.820572 5.672519 6.241304 4.342923 4.407038 0.000000 8.962541 7.628203 2.890938 8.787658 6.083566 4.581445 6.401088 6.641144 7.308456 7.223443 3.423183 6.525249 3.921405 7.174052 3.463878 7.727486 2.178966 6.455912 2.174002 7.647571 1.093401 7.060545 4.741321 8.706644 7.326572 6.379133 8.162820 5.015416 7.498960 2.533493 6.250224 0.000000 7.605657 8.963277 8.898391 2.891505 6.096556 6.420114 4.579190 6.671121 7.297646 7.198852 6.579041 3.423425 7.292174 3.921710 7.863520 3.463664 6.461515 2.178887 7.743411 2.174063 7.093773 1.093412 8.887678 4.741070 6.340266 7.317401 8.127631 7.640975 5.015757 6.192524 2.533324 7.326751 0.000000 7.891495 6.449450 4.233336 9.115209 5.368085 5.006102 6.612828 4.473954 6.814921 7.819204 4.047154 6.737798 2.638327 6.401601 2.167824 7.056034 4.885482 7.657318 3.473086 7.928705 4.649323 8.217787 1.102023 7.188357 8.258658 7.485998 8.682192 2.380643 5.911276 5.954126 8.131505 5.610079 9.063429 0.000000 9.187870 7.388848 3.037903 10.142932 6.509277 5.699556 7.707018 5.926081 7.866478 8.650181 4.493040 7.871667 3.281890 7.734707 2.172985 8.346269 4.895214 8.595616 2.893681 9.022777 4.230292 9.155330 1.105431 8.600707 9.128199 8.110284 9.502270 3.525164 7.399097 5.970691 8.922546 4.980484 9.873176 1.791458 0.000000 9.066750 7.824058 3.031321 8.671233 6.275879 5.722079 7.190380 5.555805 7.923632 8.753666 4.493156 7.043441 3.285972 6.718185 2.171977 7.088709 4.890313 7.700622 2.889410 7.733783 4.226329 8.032897 1.105388 7.213418 9.040452 8.330875 9.712547 3.530092 6.472065 5.964844 8.181196 4.975496 8.737711 1.790437 1.772733 0.000000 7.444960 9.202832 10.022228 3.028819 6.503077 7.673792 5.704269 5.914735 7.888502 8.672062 7.814661 4.494874 7.718117 3.284980 8.303539 2.172840 8.478680 4.894042 8.921854 2.889134 9.020419 4.226676 8.597782 1.105372 8.135901 9.138152 9.532392 7.436887 3.529855 8.782016 5.969328 9.704494 4.975523 8.268407 9.699561 8.298752 0.000000 6.520518 7.909384 8.955557 4.232999 5.358709 6.566709 5.008335 4.461633 6.840699 7.840324 6.656871 4.046809 6.353732 2.637959 6.974058 2.167842 7.519045 4.884996 7.791286 3.472871 8.055787 4.649017 7.142161 1.102010 7.510280 8.262251 8.714419 5.923879 2.379842 7.978916 5.953651 8.872641 5.609872 6.685609 8.230631 6.935872 1.791557 0.000000 7.880318 9.081149 8.525561 3.039280 6.270949 7.144217 5.720022 5.566429 7.940180 8.757248 6.970695 4.490492 6.702375 3.282287 7.043012 2.171822 7.551611 4.890046 7.609969 2.892985 7.862382 4.228870 7.227146 1.105389 8.333072 9.028570 9.724206 6.527835 3.524103 8.002493 5.964791 8.524732 4.979659 7.006749 8.314469 6.790216 1.772784 1.790327 0.000000 0.1354175 0.1239033 0.0744006 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= 278 279 279 280 280 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18915 NPrTT= 91495 LenC2= 15050 LenP2D= 43646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.52D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 276 276 277 277 277 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3023.64587924430 -3022.99529672821 0.650582516089 -3023.82342497850 -0.828128250287 -3024.18262231144 -0.359197332940 -3024.25454986804 -0.071927556604 -3024.28643351291 -0.031883644868 -3024.29076766035 -0.004334147445 -3024.29131473619 -0.000547075841 -3024.29140651110 -0.000091774908 -3024.29141653950 -0.000010028398 -3024.29166989693 -0.000253357431 -3024.29167308146 -0.000003184527 -3024.29167134752 0.000001733942 -3024.29167602211 -0.000004674591 -3024.29167623014 -0.000000208031 -3024.29167623881 -0.000000008667 -3024.29167623984 -0.000000001040 -3024.29167623987 -0.000000000027 -3024.29167623995 -0.000000000077 -3024.29167624 19 3.016320658634e+03 -1.314706675834e+04 4.107577013585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310648 IEndB= 310648 NGot= 939524096 MDV= 939326499 LenX= 939326499 LenY= 939229958 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38568591e-01 -8.77538682e-02 -1.12420964e+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 17 17 17 17 15 8 8 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 0.015075834 -0.032052007 0.019267054 0.012669877 0.034962092 0.009485367 -0.041863270 0.013188699 0.000192824 -0.042014822 -0.013319758 0.002395204 0.017488496 0.003394448 -0.003882131 0.016690538 0.033472693 -0.042691057 0.020926342 -0.041895930 -0.035502142 -0.015546099 0.005957123 0.087995184 0.020253170 -0.003831318 -0.040717686 -0.005318858 -0.001813036 -0.007530390 -0.020668192 0.007779164 0.001241515 -0.023376811 -0.007038102 0.005336419 0.003861802 0.003665759 0.003234449 -0.003577279 -0.003264704 0.003111415 -0.002039342 0.004914070 0.019156098 -0.005082474 0.006153297 0.015775434 0.003622339 -0.003086857 -0.013721867 0.008896106 -0.003415875 -0.012419753 0.027746705 -0.011033105 -0.007615163 0.028367982 0.006086268 -0.008701059 -0.001205396 -0.000891737 -0.009555646 0.000112697 -0.004211139 -0.007443005 -0.000570943 0.002078527 0.006940938 -0.001849118 0.002690286 0.006553008 -0.001990861 -0.006087020 0.000371458 -0.002590768 0.005761748 -0.000781351 0.004787914 0.000723572 0.003692011 0.002548309 -0.000700969 0.004409329 0.004923450 0.003964408 0.005401982 0.003578420 -0.002261372 -0.003800861 0.004202510 -0.000392159 -0.003543533 -0.003878532 0.000407825 -0.003511393 -0.003147173 -0.002604849 -0.003090529 0.004321202 -0.000757984 0.002240103 -0.006501246 0.005109240 0.000798541 -0.008215930 -0.000000828 0.001940663 -0.006541602 -0.004132310 0.002803816 0.004316984 0.002059921 0.001902362 -0.008411960 0.000421916 0.000262394 0.087995184 0.015831068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3024.34956646625 -3024.34958666516 -0.000020198920 -3024.34958621523 0.000000449937 -3024.34958675281 -0.000000537580 -3024.34958677730 -0.000000024488 -3024.34958678456 -0.000000007268 -3024.34958678488 -0.000000000317 -3024.34958678492 -0.000000000038 -3024.34958678485 0.000000000065 -3024.34958678 9 3.013932989410e+03 -1.275971278340e+04 3.915683739268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310648 IEndB= 310648 NGot= 939524096 MDV= 939326499 LenX= 939326499 LenY= 939229958 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -100.730946 -100.730944 -100.707791 -100.707652 -76.529880 -18.827291 -18.827112 -18.778692 -10.063094 -9.989854 -9.989719 -9.971947 -9.971739 -9.942745 -9.942622 -9.933505 -9.932000 -9.931940 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0.888234 0.900142 0.916936 0.920453 0.937884 0.944636 0.946146 0.951055 0.955546 0.994979 1.001182 1.038069 1.053636 1.056033 1.064901 1.069842 1.082837 1.085393 1.103016 1.113864 1.121192 1.130335 1.145067 1.149092 1.161378 1.176384 1.191271 1.199494 1.271175 1.275132 1.286468 1.359773 1.387887 1.434601 1.500449 1.705074 1.706904 4.698045 4.708339 4.763139 5.846296 5.873098 5.873779 5.873969 5.877957 5.880215 5.886451 5.899311 5.908309 5.909712 5.924277 5.924484 6.281006 8.626135 8.715133 8.816984 8.818070 22.248271 22.257903 22.425553 22.503532 22.504164 22.556954 22.562049 22.576900 22.617459 22.618054 22.633863 22.635019 22.671418 22.680722 22.765478 22.767705 41.462300 41.514947 41.515444 166.655621 217.498335 217.595208 217.720117 217.721566 137.016951 137.016966 137.016886 137.016886 106.132882 29.116391 29.116413 29.118364 15.960144 15.957457 15.957479 15.955642 15.955637 15.955815 15.955807 15.955503 15.954908 15.954912 15.954591 15.954595 15.953517 15.953493 15.955866 15.955860 21.398493 21.398487 21.398127 21.398129 20.478732 20.478784 20.497924 20.497976 20.498569 20.498590 20.479274 20.479276 20.497392 20.497393 20.497496 20.497496 15.608093 14.674464 14.671147 14.675886 2.517428 2.661120 2.816468 2.246406 1.846249 1.860015 3.083072 2.369903 2.458732 1.695641 1.579633 2.063897 2.001108 2.105656 1.613886 1.530485 2.000188 1.631935 1.675879 1.858568 1.803399 1.728467 1.557886 1.563256 1.521930 1.404085 1.641427 1.583518 1.729097 1.783071 1.681843 1.360826 1.641648 1.305097 1.143353 1.295901 1.301903 1.200158 1.682198 1.451442 1.548160 1.416288 1.542399 1.767870 1.748321 1.349973 1.408364 1.579827 1.573576 1.889372 2.175871 2.227677 2.349053 2.284760 2.138308 2.341885 2.330187 2.389473 2.378978 2.196658 2.348124 1.214467 1.206706 1.761944 1.836786 3.165056 2.613674 2.587011 1.466249 1.440493 1.988882 1.715390 2.648637 2.683153 2.492806 2.725802 2.283065 1.750521 1.922546 1.883355 1.468625 1.214999 1.144035 1.492876 1.295495 1.447329 1.111684 1.227650 1.347232 1.543225 1.318711 1.146391 1.162602 1.485239 1.444374 0.910317 0.998483 1.435474 1.459316 1.650361 1.478002 1.645758 1.377254 1.100247 1.406120 1.309340 1.217784 1.126147 1.304611 1.397942 1.335976 1.425632 1.522210 1.396470 1.579185 1.588736 1.846584 2.024042 2.002326 1.892172 1.878326 1.948795 1.842213 1.991824 1.548908 1.638953 2.012193 1.770063 1.865258 1.643419 2.038546 2.279945 1.732832 2.480779 2.340976 1.860392 2.158005 2.018271 2.052868 1.926578 1.950337 1.806013 2.008435 1.942841 1.675577 1.775892 2.278774 2.313073 2.248976 2.053483 2.648134 2.897749 2.676388 2.178206 2.867437 2.994570 2.773262 2.940601 2.554993 2.965819 2.585996 2.962105 2.421136 2.910883 2.781060 2.579271 2.944184 3.123149 2.629247 2.914675 2.670124 2.778203 3.134387 2.869358 2.851744 2.814243 2.741262 2.838876 2.777707 2.781111 2.862320 2.817880 2.755023 3.103920 3.071478 2.971670 3.048506 2.862665 2.918736 3.094134 3.156670 3.154570 2.987010 2.962493 3.325603 2.886804 3.142003 3.181908 3.068846 2.646053 2.633768 2.690780 3.053930 2.983325 2.925572 2.888122 2.820227 2.895554 3.095648 3.070358 2.904217 3.082560 3.206223 2.940693 2.844185 2.769937 2.754991 2.981099 2.966516 5.036932 5.325632 5.411979 11.487463 11.468400 11.504233 16.526347 16.516078 16.519576 16.519061 16.570836 16.509925 16.511401 16.592428 16.580077 16.578033 16.513838 16.513959 25.497592 34.754467 34.787981 34.866635 34.867750 57.408157 57.407540 57.405476 57.407142 57.407618 57.408021 57.408121 57.384194 57.398498 57.398657 57.392845 57.392208 57.392345 57.394497 57.383938 57.384567 105.848234 105.842803 105.842590 431.530584 561.718996 561.825102 561.937243 561.938843 3.013932989410D+03 PT8566.300S 2017-08-31T09:52:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl Cl Cl P O O 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 0.153932 0.154556 0.009637 0.007300 1.352233 -0.546361 -0.548091 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22397 0.97491 1.01109 1.09345 0.91955 1.79982 1.78989 1.79679 0.22768 0.22854 0.22777 0.88451 0.75747 0.84786 0.89531 0.67247 0.82160 0.74387 1.22397 0.97491 1.01109 1.09338 0.91952 1.79918 1.78618 1.80114 0.22776 0.22893 0.22732 0.87610 0.70919 0.90440 0.88338 0.60189 0.90512 0.74383 1.22402 0.97462 1.01025 1.08806 0.92745 1.78902 1.79534 1.80318 0.22859 0.22825 0.22714 0.74625 0.82494 0.93017 0.71445 0.84048 0.95580 0.74383 1.22402 0.97462 1.01025 1.08803 0.92746 1.78815 1.79613 1.80326 0.22864 0.22822 0.22713 0.73535 0.83477 0.93121 0.69713 0.85593 0.95797 0.74233 1.22717 0.95599 1.02457 1.04022 0.29916 1.83139 1.82592 1.82972 0.16503 0.16670 0.16510 0.57900 0.50684 0.56044 0.32138 0.31560 0.15193 1.13236 0.85938 0.93354 0.95802 1.11804 1.11360 1.18842 0.38503 0.38345 0.47078 1.13236 0.85938 0.93337 0.95835 1.10636 1.06829 1.24587 0.37434 0.37044 0.49400 1.13274 0.85901 0.96748 1.02422 1.15896 1.18901 0.95885 0.46405 0.46951 0.34558 1.17475 0.81377 0.70902 0.92737 0.83223 0.71638 0.87968 0.21639 0.15358 0.16623 1.17421 0.81434 0.72697 0.66086 0.94651 0.95931 0.81773 0.20068 0.20489 0.04577 1.17447 0.81403 0.77332 0.30344 0.75822 0.80083 0.96489 0.02228 0.12689 -0.13165 1.17447 0.81403 0.77353 0.30271 0.75230 0.80919 0.96233 0.01591 0.13094 -0.12938 1.17434 0.81401 0.75044 0.56315 0.87375 0.82296 0.93471 0.17388 0.17180 0.22466 1.17434 0.81401 0.75012 0.56482 0.87795 0.82948 0.92472 0.16300 0.20039 0.20770 1.17442 0.81397 0.75969 0.36448 0.85622 0.81739 0.89976 -0.08150 0.05870 -0.24111 1.17442 0.81397 0.75967 0.36492 0.86312 0.80663 0.90351 -0.09217 0.03484 -0.20719 1.17436 0.81411 0.75135 0.55708 0.86458 0.83852 0.92215 0.14256 0.18829 0.14424 1.17436 0.81411 0.75122 0.55694 0.87213 0.82564 0.92767 0.13882 0.18038 0.15686 1.17448 0.81388 0.74220 0.72569 0.77632 0.81210 0.94887 0.07792 0.16586 0.07573 1.17448 0.81388 0.74211 0.72566 0.77175 0.81597 0.94978 0.06795 0.16731 0.08400 1.17438 0.81410 0.75505 0.50699 0.86648 0.81994 0.93004 0.10002 0.12975 0.08147 1.17438 0.81410 0.75505 0.50710 0.87118 0.82230 0.92293 0.08338 0.18041 0.04786 1.17418 0.81433 0.72322 0.72643 0.93300 0.92508 0.87845 0.23050 0.21644 0.17123 1.17418 0.81433 0.72322 0.72648 0.93081 0.93690 0.86887 0.22713 0.23484 0.15623 0.50144 0.23025 0.50140 0.23013 0.50306 0.23432 0.50683 0.20257 0.50655 0.20019 0.51049 0.23092 0.51052 0.23095 0.51108 0.22957 0.51109 0.22956 0.51119 0.25631 0.50536 0.24789 0.50527 0.24729 0.50537 0.24797 0.51120 0.25619 0.50529 0.24726 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 Cl Cl Cl Cl P O O 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 0.083444 0.082676 -0.051833 -0.052096 1.291492 -0.542625 -0.542768 -0.569403 -0.589410 -0.551269 0.393289 0.393981 -0.503688 -0.506527 0.577986 0.578302 -0.397230 -0.398132 -0.313048 -0.312874 -0.178216 -0.178693 -0.792869 -0.792998 0.268314 0.268466 0.262613 0.290601 0.293264 0.258593 0.258534 0.259357 0.259347 0.232503 0.246745 0.247439 0.246661 0.232617 0.247454 0.00000 4.50908612e-01 -1.16586639e-01 -8.79267474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1461 -0.2963 -2.2349 2.5290 -180.4503 -183.8444 -163.9441 -1.5525 -11.1692 3.2743 -4.3707 -7.7648 12.1355 -1.5525 -11.1692 3.2743 1.7038 -13.2489 -60.3145 12.1062 -10.2520 -28.4636 -37.0081 -18.4711 16.4225 -4.8908 -7679.0928 -9163.6323 -1626.6277 -83.3682 -391.4547 -59.2737 583.6380 -239.1440 411.5305 -2915.5986 -1510.6802 -1617.7188 180.6541 -109.2281 -8.6850 0 -3024.3495868 4.802E-9 1.125E-5 -3.2494874,-5.7729535,9.0224409,-1.1542603,-8.3040253,2.4343502 C01 [X(C16H15Cl4O3P1)] 0.4509086 -0.1165866 -0.8792675 @ -0.000003148 -0.000001833 0.000007817 0.000001701 0.000002746 0.000008886 0.000013402 -0.000004127 -0.000005500 0.000002773 0.000007487 -0.000002402 0.000001599 -0.000009085 -0.000008828 -0.000036554 0.000013785 -0.000025832 -0.000014763 -0.000032983 0.000034079 -0.000009582 0.000003686 0.000032238 0.000013344 -0.000013151 -0.000013525 0.000001059 -0.000002457 0.000014024 0.000035603 -0.000008534 0.000005576 0.000033205 0.000033527 -0.000036473 -0.000008852 0.000002915 -0.000004445 -0.000024018 -0.000009949 0.000007429 0.000012965 -0.000002135 0.000001235 0.000009498 0.000010157 0.000006800 -0.000001258 0.000004370 -0.000000576 -0.000004456 -0.000002528 0.000007293 -0.000007533 0.000012476 -0.000009607 -0.000014213 -0.000010691 -0.000005924 0.000006725 -0.000005655 -0.000003756 -0.000000119 0.000003927 0.000002127 0.000002495 0.000004011 -0.000005262 -0.000004296 -0.000001448 0.000000086 0.000000168 -0.000003311 0.000004827 0.000002381 -0.000003620 0.000003999 0.000000845 -0.000004459 0.000005211 0.000001410 -0.000000911 -0.000000064 -0.000001736 0.000002643 0.000000577 0.000004822 -0.000002575 -0.000001166 -0.000000232 -0.000001906 0.000000517 0.000006244 -0.000000114 -0.000003834 -0.000000672 -0.000000566 0.000000825 -0.000000211 0.000003740 -0.000003601 0.000000661 0.000001689 -0.000005312 0.000000914 0.000001112 -0.000004541 -0.000008644 0.000004998 -0.000001294 -0.000006166 0.000001890 -0.000000297 -0.000005359 0.000006878 -0.000001309 412.9551609999998 AuxInfo=1/0/N:23,24,10,17,18,21,22,13,14,15,16,11,12,19,20,9,3,4,1,2,8,6,7,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,24.4/rA:39ClClClClP4OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s9;s6;s7;s11;s12;s13;s14;s11;s12;s3s15;s4s16;s17s19;s18s20;s15;s16;s10;s10;s10;s13;s14;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000156729 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H15Cl4O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.9551609999998 0 1 AuxInfo=1/0/N:23,24,10,17,18,21,22,13,14,15,16,11,12,19,20,9,3,4,1,2,8,6,7,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,24.4/rA:39ClClClClP4OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s9;s6;s7;s11;s12;s13;s14;s11;s12;s3s15;s4s16;s17s19;s18s20;s15;s16;s10;s10;s10;s13;s14;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10274.inp" -scrdir="/scratch/" chk=000156729-Freq.chk nprocshared=8 mem=21GB #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 000156729 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 35 35 35 35 31 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000051 0.109622 0.027682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.671132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2805.7464130768 310 696 310 109 109 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 39 39 39 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 0 412.9551609999998 AuxInfo=1/0/N:23,24,10,17,18,21,22,13,14,15,16,11,12,19,20,9,3,4,1,2,8,6,7,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,24.4/rA:39ClClClClP4OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s9;s6;s7;s11;s12;s13;s14;s11;s12;s3s15;s4s16;s17s19;s18s20;s15;s16;s10;s10;s10;s13;s14;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.046065 0.000000 10.227260 8.690410 0.000000 8.705267 10.236388 9.533196 0.000000 3.033841 3.034460 7.236263 7.242368 0.000000 4.426103 3.351307 6.027695 7.901580 1.744755 0.000000 3.348091 4.424753 7.910859 6.027644 1.744295 2.745817 0.000000 3.602616 3.603173 7.161267 7.182621 1.587683 2.842383 2.842882 0.000000 1.872724 1.873265 8.711633 8.715934 1.918419 2.762373 2.759839 3.040810 0.000000 2.796748 2.795965 9.066742 9.059902 2.886286 3.106345 3.104484 4.322853 1.517481 0.000000 5.730929 4.455474 4.603693 7.860910 2.815092 1.427112 3.709645 3.360374 4.139035 4.513958 0.000000 4.461943 5.733307 7.862976 4.604141 2.816860 3.702298 1.426870 3.369224 4.139955 4.510257 4.260315 0.000000 6.213249 4.807090 4.111646 8.094743 3.335149 2.484961 4.490140 3.194498 4.803710 5.511412 1.411691 4.866940 0.000000 4.846525 6.222094 8.027523 4.112043 3.329366 4.459965 2.486810 3.191764 4.817491 5.520915 4.823696 1.411702 5.043200 0.000000 7.622163 6.137740 2.807703 8.480558 4.716251 3.774979 5.717396 4.455096 6.215822 6.854699 2.454819 5.883254 1.418404 5.957850 0.000000 6.174246 7.632680 8.414049 2.807753 4.714469 5.690574 3.775889 4.461518 6.228244 6.860287 5.845596 2.454608 5.973900 1.418459 6.658448 0.000000 6.790534 5.553663 4.101570 8.021849 3.951961 2.405406 4.423379 4.682053 5.134229 5.146502 1.409418 4.824468 2.464619 5.567421 2.869782 6.417490 0.000000 5.535136 6.790141 8.092761 4.101761 3.962442 4.438678 2.403136 4.704612 5.124846 5.127216 4.866950 1.409569 5.659984 2.464644 6.516575 2.869233 5.045535 0.000000 8.423062 6.947042 1.828657 8.617372 5.439974 4.200205 6.174292 5.495984 6.888223 7.253642 2.775322 6.277454 2.418007 6.553909 1.417035 7.149431 2.432711 6.624040 0.000000 6.960275 8.430530 8.617086 1.828782 5.445187 6.165120 4.200071 5.514864 6.891886 7.247703 6.275376 2.775638 6.615597 2.418417 7.208071 1.416921 6.558695 2.432612 7.438476 0.000000 8.090094 6.724244 2.780197 8.413491 5.158746 3.700703 5.653353 5.613048 6.460310 6.546047 2.424773 5.840529 2.828141 6.405604 2.481655 7.060219 1.410573 5.981225 1.407739 7.155225 0.000000 6.713727 8.092652 8.479432 2.780537 5.168847 5.662397 3.699129 5.638255 6.454428 6.528812 5.874126 2.425062 6.501124 2.828432 7.164067 2.481330 5.961674 1.410504 7.213706 1.407733 6.672993 0.000000 8.425548 6.919796 3.135174 9.080242 5.686048 5.033077 6.796411 5.033920 7.190710 8.025093 3.844906 6.867591 2.548454 6.665561 1.513979 7.248917 4.383750 7.616381 2.567677 7.951280 3.873746 8.136977 0.000000 6.976662 8.440386 8.952719 3.134827 5.680130 6.757092 5.034651 5.031779 7.210618 8.038856 6.803016 3.844589 6.647103 2.548216 7.203049 1.513953 7.487521 4.383178 7.842052 2.567372 7.990331 3.873365 7.497857 0.000000 2.974472 3.782134 9.308352 8.327526 3.072043 3.449538 2.639595 4.560827 2.158279 1.102948 4.807016 3.926451 5.886242 5.064166 7.198002 6.313781 5.309262 4.353548 7.510112 6.551457 6.716316 5.736651 8.418105 7.583378 0.000000 3.782468 2.969202 8.340939 9.302499 3.075032 2.644650 3.454142 4.562534 2.158070 1.102997 3.934590 4.806531 5.053930 5.887754 6.309484 7.196740 4.385535 5.303875 6.563525 7.505611 5.765049 6.709582 7.568312 8.418372 1.797075 0.000000 2.972558 2.974720 10.022009 10.013213 3.858150 4.111338 4.107060 5.173320 2.153602 1.102736 5.504282 5.499066 6.456507 6.470289 7.801905 7.811101 6.123890 6.097061 8.219003 8.211366 7.510405 7.486234 8.932942 8.954770 1.798134 1.797909 0.000000 5.684992 4.328045 4.984494 8.224279 3.051193 2.732844 4.441910 2.486281 4.471287 5.445217 2.176418 4.877981 1.094070 4.854384 2.177908 5.863348 3.449754 5.891282 3.416964 6.711016 3.922099 6.746114 2.754011 6.385419 5.888821 5.166060 6.330026 0.000000 4.394448 5.697876 8.108407 4.984526 3.037191 4.396880 2.736683 2.460968 4.495645 5.467015 4.804481 2.176818 4.807303 1.094096 5.793949 2.177853 5.777854 3.450095 6.604511 3.417188 6.620696 3.922428 6.342543 2.753418 5.192351 5.894752 6.360812 4.390372 0.000000 6.750171 5.686654 4.968773 8.104844 4.152787 2.604399 4.326607 5.181414 5.077633 4.774612 2.173420 4.808945 3.449155 5.782025 3.962777 6.644504 1.093172 4.814839 3.434269 6.619026 2.188599 5.809419 5.476704 7.861298 4.828125 3.944738 5.717305 4.342556 6.118451 0.000000 5.646158 6.745059 8.228121 4.969018 4.167307 4.361795 2.600722 5.207481 5.058546 4.742594 4.885264 2.173424 5.898744 3.449122 6.776552 3.962241 4.865911 1.093186 6.732565 3.434170 5.885746 2.188500 8.014717 5.476147 3.892534 4.820572 5.672519 6.241305 4.342923 4.407038 0.000000 8.962541 7.628203 2.890937 8.787657 6.083566 4.581445 6.401088 6.641144 7.308456 7.223443 3.423183 6.525249 3.921405 7.174052 3.463878 7.727486 2.178966 6.455912 2.174002 7.647570 1.093401 7.060546 4.741321 8.706643 7.326572 6.379133 8.162820 5.015416 7.498960 2.533493 6.250224 0.000000 7.605657 8.963277 8.898391 2.891505 6.096556 6.420114 4.579190 6.671122 7.297646 7.198852 6.579042 3.423425 7.292174 3.921710 7.863520 3.463664 6.461515 2.178887 7.743412 2.174063 7.093774 1.093413 8.887678 4.741070 6.340266 7.317401 8.127631 7.640975 5.015756 6.192524 2.533324 7.326751 0.000000 7.891495 6.449450 4.233336 9.115210 5.368085 5.006103 6.612828 4.473954 6.814921 7.819204 4.047153 6.737798 2.638327 6.401602 2.167825 7.056034 4.885482 7.657319 3.473086 7.928705 4.649324 8.217787 1.102023 7.188358 8.258659 7.485998 8.682193 2.380644 5.911277 5.954126 8.131506 5.610079 9.063429 0.000000 9.187870 7.388848 3.037903 10.142932 6.509277 5.699557 7.707018 5.926081 7.866478 8.650182 4.493040 7.871668 3.281891 7.734707 2.172985 8.346269 4.895214 8.595616 2.893681 9.022776 4.230292 9.155331 1.105432 8.600707 9.128200 8.110284 9.502270 3.525164 7.399098 5.970691 8.922547 4.980484 9.873176 1.791458 0.000000 9.066750 7.824058 3.031322 8.671233 6.275879 5.722079 7.190381 5.555805 7.923632 8.753667 4.493155 7.043441 3.285972 6.718185 2.171978 7.088709 4.890313 7.700622 2.889410 7.733782 4.226330 8.032897 1.105389 7.213418 9.040453 8.330875 9.712548 3.530093 6.472065 5.964845 8.181196 4.975497 8.737711 1.790437 1.772733 0.000000 7.444960 9.202832 10.022228 3.028820 6.503077 7.673791 5.704269 5.914734 7.888502 8.672062 7.814660 4.494874 7.718116 3.284980 8.303538 2.172840 8.478680 4.894043 8.921854 2.889134 9.020419 4.226675 8.597782 1.105372 8.135901 9.138152 9.532392 7.436886 3.529855 8.782016 5.969328 9.704494 4.975523 8.268407 9.699561 8.298752 0.000000 6.520518 7.909384 8.955557 4.233000 5.358710 6.566709 5.008336 4.461633 6.840699 7.840324 6.656871 4.046810 6.353732 2.637960 6.974059 2.167842 7.519045 4.884996 7.791286 3.472872 8.055788 4.649016 7.142161 1.102010 7.510280 8.262251 8.714419 5.923880 2.379842 7.978916 5.953651 8.872641 5.609872 6.685610 8.230632 6.935872 1.791556 0.000000 7.880318 9.081149 8.525562 3.039280 6.270949 7.144217 5.720022 5.566430 7.940180 8.757248 6.970695 4.490492 6.702375 3.282287 7.043012 2.171822 7.551612 4.890046 7.609970 2.892984 7.862383 4.228869 7.227146 1.105389 8.333072 9.028570 9.724206 6.527835 3.524103 8.002492 5.964791 8.524732 4.979660 7.006749 8.314469 6.790216 1.772783 1.790327 0.000000 C16H15Cl4O3P 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 0 412.9551609999998 AuxInfo=1/0/N:23,24,10,17,18,21,22,13,14,15,16,11,12,19,20,9,3,4,1,2,8,6,7,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,24.4/rA:39ClClClClP4OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s5;s9;s6;s7;s11;s12;s13;s14;s11;s12;s3s15;s4s16;s17s19;s18s20;s15;s16;s10;s10;s10;s13;s14;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1354175 0.1239033 0.0744006 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= 18915 NPrTT= 91495 LenC2= 15050 LenP2D= 43646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.52D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 271 273 275 276 276 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3023.72519960586 -3022.51550765298 1.209691952885 -3023.77874331730 -1.263235664328 -3024.12106193311 -0.342318615811 -3024.26114775342 -0.140085820307 -3024.33796825271 -0.076820499287 -3024.34779990180 -0.009831649088 -3024.34930942931 -0.001509527518 -3024.34935300015 -0.000043570833 -3024.34938334295 -0.000030342806 -3024.34939124938 -0.000007906427 -3024.34935855920 0.000032690183 -3024.34935866271 -0.000000103517 -3024.34935851925 0.000000143460 -3024.34935957983 -0.000001060573 -3024.34935971656 -0.000000136735 -3024.34935972184 -0.000000005276 -3024.34935972224 -0.000000000397 -3024.34935972239 -0.000000000156 -3024.34935972240 -0.000000000011 -3024.34935972 20 3.013933712577e+03 -1.275971373684e+04 3.915684251466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236847. IVT= 311772 IEndB= 311772 NGot= 2818572288 MDV= 1656375402 LenX= 1656375402 LenY= 1656278861 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= 48205 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176936927. 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 4.53D+02 8.36D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.54D+02 2.82D+00. 117 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 9.71D-01 1.80D-01. 117 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.29D-03 4.37D-03. 99 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 2.61D-07 3.73D-05. 22 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.28D-11 4.69D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 5.05D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.080 -0.384 274.461 -1.995 -0.817 222.354 408.224 -0.904 463.380 -5.742 0.259 483.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3865.700S 2017-08-31T10:01:20.000+02:00 -100.73091 -100.73091 -100.70780 -100.70767 -76.52985 -18.82728 -18.82712 -18.77864 -10.06308 -9.98987 -9.98972 -9.97195 -9.97175 -9.94275 -9.94263 -9.93350 -9.93200 -9.93195 -9.92858 -9.92847 -9.92400 -9.92373 -9.90190 -9.90173 -9.20948 -9.20946 -9.18681 -9.18667 -7.03602 -7.03602 -7.02137 -7.02136 -7.02089 -7.02089 -7.01245 -7.01232 -6.99896 -6.99882 -6.99851 -6.99838 -6.49983 -4.71699 -4.71648 -4.71425 -1.00380 -0.97429 -0.91395 -0.84854 -0.81995 -0.81920 -0.77100 -0.77023 -0.76663 -0.72298 -0.72119 -0.71122 -0.68814 -0.67695 -0.64492 -0.63852 -0.62465 -0.57562 -0.57262 -0.55875 -0.55112 -0.52012 -0.50287 -0.46893 -0.46215 -0.45872 -0.44843 -0.44765 -0.43837 -0.43650 -0.41722 -0.40707 -0.40579 -0.39659 -0.39346 -0.38791 -0.38737 -0.38361 -0.37763 -0.36826 -0.36513 -0.36158 -0.35793 -0.35472 -0.34632 -0.33621 -0.33487 -0.33155 -0.32973 -0.32224 -0.31070 -0.30568 -0.29659 -0.28951 -0.28729 -0.28289 -0.27759 -0.27349 -0.27337 -0.27068 -0.26478 -0.24216 -0.24116 -0.22343 -0.21380 -0.10038 -0.07377 -0.07069 -0.05739 -0.05531 -0.04794 -0.04761 -0.02016 -0.01970 -0.01082 0.00338 0.03174 0.07391 0.07867 0.08883 0.08989 0.10038 0.10192 0.10522 0.11696 0.12658 0.13124 0.13473 0.13771 0.14209 0.14504 0.15344 0.15883 0.16279 0.16315 0.17069 0.17277 0.17950 0.18232 0.19320 0.20266 0.21886 0.22659 0.23116 0.23320 0.23864 0.24173 0.24258 0.24558 0.25455 0.26362 0.26820 0.28476 0.28588 0.30320 0.30550 0.31554 0.32339 0.32693 0.32967 0.34001 0.34295 0.34508 0.34768 0.34918 0.35092 0.35288 0.36449 0.36894 0.37178 0.37916 0.38146 0.38322 0.38815 0.38871 0.39019 0.39887 0.40604 0.40677 0.42188 0.42449 0.43157 0.46782 0.47717 0.47736 0.48439 0.49129 0.49426 0.50476 0.50830 0.52805 0.53916 0.54641 0.55641 0.56807 0.57011 0.58960 0.59843 0.60751 0.60990 0.62330 0.63542 0.64464 0.66013 0.67082 0.67718 0.68750 0.68776 0.68919 0.69201 0.69942 0.72055 0.72168 0.72958 0.74084 0.75833 0.77114 0.78411 0.80881 0.83091 0.83236 0.83900 0.84444 0.88027 0.88126 0.88823 0.90015 0.91693 0.92046 0.93792 0.94463 0.94615 0.95105 0.95554 0.99495 1.00117 1.03805 1.05362 1.05601 1.06490 1.06984 1.08286 1.08538 1.10301 1.11383 1.12119 1.13032 1.14502 1.14909 1.16138 1.17638 1.19125 1.19950 1.27119 1.27514 1.28648 1.35976 1.38789 1.43458 1.50046 1.70510 1.70693 4.69807 4.70837 4.76320 5.84633 5.87312 5.87377 5.87396 5.87797 5.88022 5.88649 5.89934 5.90829 5.90970 5.92429 5.92446 6.28102 8.62616 8.71515 8.81696 8.81804 22.24826 22.25790 22.42557 22.50353 22.50415 22.55695 22.56204 22.57691 22.61746 22.61805 22.63386 22.63501 22.67141 22.68071 22.76547 22.76770 41.46234 41.51495 41.51545 166.65564 217.49837 217.59524 217.72010 217.72155 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 Cl Cl Cl Cl P O O 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 0.083429 0.082659 -0.051841 -0.052063 1.292188 -0.542823 -0.542803 -0.569724 -0.589382 -0.551309 0.393700 0.393702 -0.504099 -0.506524 0.577893 0.578300 -0.397095 -0.398081 -0.313009 -0.313018 -0.178179 -0.178477 -0.792829 -0.792945 0.268307 0.268469 0.262607 0.290574 0.293325 0.258551 0.258511 0.259349 0.259290 0.232496 0.246730 0.247420 0.246651 0.232611 0.247442 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 23 24 Cl Cl Cl Cl P O O O C C C C C C C C C C C C C C C C 0.083429 0.082659 -0.051841 -0.052063 1.292188 -0.542823 -0.542803 -0.569724 -0.589382 0.248073 0.393700 0.393702 -0.213526 -0.213199 0.577893 0.578300 -0.138544 -0.139570 -0.313009 -0.313018 0.081170 0.080813 -0.066184 -0.066241 0.00000 -8.85844045e-03 3.78658512e-01 -9.19933621e-01 2.55080448e+02 -3.83533720e-01 2.74460983e+02 -1.99543295e+00 -8.17171244e-01 2.22353541e+02 -9.0332 -8.1415 -6.4152 -0.0028 -0.0025 -0.0022 3.6672 3.6802 13.7015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.6667 3.5744 13.3521 16.5840 35.3863 47.5040 75.9414 78.9228 88.8667 111.8443 120.2557 132.0468 145.1227 162.3641 177.9645 178.6301 204.6509 210.1456 212.3920 226.9319 238.0095 248.4735 260.7086 280.3755 313.9995 315.5018 322.2451 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6.9836 8.5969 11.4077 6.0805 5.7952 4.8488 2.9255 2.9704 6.0651 8.6537 5.3658 6.3947 4.8410 5.3870 4.6769 4.7920 5.4477 7.1598 7.6662 3.3677 3.4447 4.4610 7.3267 8.8826 1.3652 1.3616 1.4365 1.4214 3.9004 3.7140 1.3647 1.3573 1.7324 1.8050 4.2033 3.7980 8.9080 1.5482 1.6269 2.7854 1.5022 2.4740 1.3602 1.3622 1.8930 1.8719 3.0128 3.0109 1.4205 1.4659 8.9313 8.9025 3.0707 3.0956 1.1890 1.2300 1.2295 1.0422 1.0501 2.2454 2.0988 1.0457 1.0451 1.2614 1.3091 6.3645 6.4307 7.7407 7.5085 1.0372 1.0372 1.0343 1.0972 1.0972 1.0998 1.0998 1.1006 1.1011 1.0893 1.0891 1.0925 1.0927 1.0978 1.0978 0.0000 0.0001 0.0006 0.0007 0.0068 0.0111 0.0410 0.0290 0.0348 0.0077 0.0091 0.0677 0.1016 0.1931 0.1109 0.1421 0.1074 0.2738 0.0993 0.1683 0.1431 0.2597 0.2434 0.0500 0.1872 0.3414 0.4029 0.4398 0.6345 0.8867 0.5853 0.6100 0.5344 0.3347 0.3428 0.7777 1.2877 0.9149 1.0957 0.8400 0.9723 0.9200 0.9711 1.2705 1.8188 2.0493 0.9796 1.0046 1.3185 2.5096 3.1022 0.5302 0.5331 0.6582 0.6579 1.9875 1.9170 0.7145 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