Gaussian 09 GINC-KIMIK2034 CBGUSER 000068812 EM64L-G09RevD.01 3-Jun-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 311.0753999999998 0 1 AuxInfo=1/0/N:7,8,19,20,14,15,16,17,11,12,21,18,13,10,9,6,2,1,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClClOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s10;s10;s4;s11;s12;s13;s13;s1s14s15;s16;s17;s2s19s20;s7;s7;s7;s8;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8853.inp" -scrdir="/scratch/" chk=000068812.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 000068812 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 35 35 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 34.9688527 34.9688527 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 18 21 6 10 9 13 9 7 8 9 22 23 24 25 26 27 11 12 14 28 15 29 16 17 18 30 18 31 19 32 20 33 21 34 21 35 1.721 1.721 1.4251 1.3688 1.393 1.3966 1.2252 1.5264 1.5253 1.5251 1.0945 1.0962 1.096 1.0962 1.0946 1.0966 1.391 1.391 1.3948 1.086 1.3949 1.0858 1.3775 1.3774 1.3948 1.0871 1.3948 1.087 1.3948 1.0855 1.3949 1.0856 1.3949 1.087 1.3947 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 9 3 3 3 7 7 8 6 6 6 22 22 23 6 6 6 25 25 26 4 4 5 3 3 11 10 10 14 10 10 15 4 4 16 11 11 18 12 12 18 13 13 19 13 13 20 1 1 14 16 16 21 17 17 21 2 2 19 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 10 13 7 8 9 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 5 6 6 11 12 12 14 28 28 15 29 29 16 17 17 18 30 30 18 31 31 19 32 32 20 33 33 14 15 15 21 34 34 21 35 35 19 20 20 116.6661 113.0659 108.5833 107.301 107.2692 111.7169 111.2502 110.5175 113.2044 111.1061 111.2186 105.8253 108.2683 106.8751 111.4536 113.3111 110.8916 108.4547 106.6925 105.6645 126.1073 109.5268 124.3658 119.7332 119.7267 120.5401 119.7309 121.0536 119.1997 119.729 121.1478 119.1025 118.7273 118.7245 122.5482 120.0042 119.1965 120.7987 119.9985 119.1969 120.8037 118.7281 121.2489 120.023 118.7237 121.2564 120.0198 120.003 119.9997 119.9973 119.9976 119.1876 120.8148 120.0022 119.1859 120.8119 119.9971 120.0027 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 13 13 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 7 7 8 8 3 3 12 12 3 3 11 11 10 10 28 28 10 10 29 29 4 4 17 17 4 4 16 16 11 11 30 30 12 12 31 31 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 35 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 10 10 9 9 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 11 12 5 6 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 5 4 5 4 5 14 28 14 28 15 29 15 29 18 30 18 30 18 31 18 31 19 32 19 32 20 33 20 33 1 15 1 15 1 14 1 14 21 34 21 34 21 35 21 35 2 20 2 20 2 19 2 19 -59.6653 61.2386 -179.9933 89.9991 -89.9399 0.1085 179.9993 90.0 -89.9405 69.6451 -171.4399 -52.5159 -48.4952 70.4199 -170.6561 -172.529 -53.6139 65.3101 51.3883 -71.2739 170.0953 170.2925 47.6303 -71.0005 -65.2629 172.0749 53.4441 178.724 -1.3828 60.1061 -120.0008 -64.6051 115.2881 -179.9398 1.5171 -0.0013 -178.5444 179.936 -1.7337 -0.0025 178.3278 0.0119 -179.704 178.5821 -1.1338 -0.0043 179.6609 -178.3688 1.2963 -179.9366 0.0868 0.0015 -179.9751 179.9379 -0.0932 -0.0002 179.9687 179.9461 -0.0186 -0.3426 179.6926 -179.9499 0.0148 0.3904 -179.6449 -0.0013 179.9812 179.9756 -0.0419 -0.0013 -179.9898 -179.9706 0.0409 179.9435 -0.0001 -0.0387 -179.9823 -179.9422 0.0015 0.0461 179.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 10581 LenP2D= 33409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.14D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00245 0.00376 0.00416 0.00556 0.01633 0.01999 0.02121 0.02152 0.02157 0.02158 0.02159 0.02161 0.02162 0.02165 0.02169 0.02184 0.02212 0.02220 0.02232 0.02261 0.02311 0.02363 0.02407 0.02719 0.04580 0.05093 0.05654 0.05669 0.05735 0.05749 0.06806 0.08484 0.13898 0.14913 0.15125 0.15424 0.15716 0.15823 0.15996 0.15999 0.16000 0.16009 0.16025 0.16037 0.16069 0.16217 0.16789 0.17868 0.19046 0.19433 0.21950 0.21985 0.22663 0.22883 0.23482 0.23843 0.24878 0.25018 0.25269 0.25415 0.26464 0.27892 0.29965 0.30668 0.33307 0.33460 0.33878 0.34096 0.34119 0.34261 0.34348 0.34827 0.35148 0.35156 0.35163 0.35186 0.35285 0.35332 0.35338 0.36456 0.37829 0.40051 0.42381 0.42620 0.42849 0.42987 0.45282 0.46225 0.46471 0.46565 0.46677 0.47544 0.47574 0.49113 0.49891 0.54526 0.63340 0.93803 RFO step: Lambda=-9.17199167D-09. 1 2 0.00051511 0.00000012 0.00000007 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 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 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 3.44793 3.44423 2.82573 2.67632 2.67560 2.69876 2.34212 2.92190 2.92203 2.92437 2.08615 2.08256 2.08551 2.08553 2.08605 2.08269 2.67615 2.67591 2.66937 2.06746 2.66899 2.06753 2.67127 2.67494 2.66200 2.06696 2.66209 2.06683 2.66311 2.06677 2.67253 2.05934 2.66368 2.06608 2.65813 2.06664 2.06465 2.18259 1.93765 1.93863 1.78813 1.95157 1.92244 1.91891 1.91724 1.92180 1.93201 1.89579 1.89884 1.89754 1.93361 1.91774 1.92081 1.89774 1.89683 1.89648 2.18019 1.87668 2.22631 2.09388 2.08790 2.09571 2.09663 2.08543 2.10077 2.09693 2.08413 2.10181 1.97339 2.19494 2.11485 2.07499 2.10530 2.10285 2.07490 2.10552 2.10273 2.09331 2.08172 2.10815 2.07118 2.11153 2.10047 2.07845 2.07773 2.12694 2.07265 2.10455 2.10598 2.09116 2.09036 2.10166 2.07770 2.08227 2.12321 -1.12038 1.06272 3.11094 1.60802 -1.64795 -0.00524 3.13403 -3.14045 0.00026 1.14520 -3.05085 -0.95216 -1.03061 1.05653 -3.12796 3.11340 -1.08265 1.01604 0.96466 -1.13266 3.06284 3.13991 1.04259 -1.04509 -1.00208 -3.09940 1.09610 3.13590 -0.00810 1.07323 -2.07077 -1.08505 2.05414 3.04776 -0.06566 0.02106 -3.09237 -3.04740 0.06720 -0.02030 3.09430 -0.00432 -3.13590 3.10886 -0.02272 0.00282 3.13552 -3.11151 0.02120 3.14030 -0.00107 -0.00045 3.14136 -3.14018 0.00155 0.00046 -3.14099 3.14015 -0.01354 -0.01144 3.11805 -3.13940 0.01429 0.01107 -3.11843 0.00008 3.14152 3.14145 -0.00029 -0.00011 -3.14158 3.14134 -0.00012 3.14156 0.00026 0.00013 -3.14117 -3.14155 -0.00025 -0.00008 3.14121 0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 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 0.00004 0.00002 0.00008 0.00003 -0.00008 -0.00008 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00008 -0.00002 -0.00001 0.00001 0.00001 -0.00009 0.00010 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00019 0.00018 0.00029 0.00009 0.00007 -0.00008 0.00001 -0.00021 -0.00024 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00014 -0.00014 -0.00015 0.00008 0.00006 0.00007 0.00005 0.00004 0.00004 0.00002 0.00000 0.00001 0.00027 0.00036 0.00033 0.00042 0.00031 0.00040 -0.00002 -0.00005 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00009 -0.00001 0.00000 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0.00013 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00011 -0.00003 0.00001 -0.00019 -0.00004 0.00040 0.00045 -0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00001 -0.00006 -0.00007 -0.00008 0.00012 0.00011 0.00011 0.00007 0.00006 0.00007 0.00002 0.00001 0.00001 0.00033 0.00049 0.00039 0.00055 0.00037 0.00053 0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00009 0.00002 -0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00004 0.00002 0.00004 -0.00003 0.00000 0.00004 0.00006 -0.00004 -0.00002 -0.00006 -0.00004 0.00004 0.00003 0.00001 0.00000 3.44798 3.44424 2.82584 2.67635 2.67546 2.69867 2.34213 2.92187 2.92200 2.92439 2.08614 2.08257 2.08551 2.08553 2.08606 2.08268 2.67614 2.67591 2.66938 2.06745 2.66900 2.06753 2.67129 2.67493 2.66199 2.06695 2.66209 2.06682 2.66309 2.06676 2.67255 2.05934 2.66369 2.06608 2.65812 2.06663 2.06460 2.18269 1.93763 1.93860 1.78816 1.95158 1.92233 1.91905 1.91724 1.92178 1.93203 1.89579 1.89885 1.89754 1.93362 1.91774 1.92081 1.89774 1.89682 1.89647 2.18019 1.87668 2.22632 2.09388 2.08789 2.09572 2.09663 2.08543 2.10078 2.09693 2.08411 2.10183 1.97341 2.19493 2.11484 2.07498 2.10531 2.10285 2.07488 2.10554 2.10274 2.09331 2.08170 2.10817 2.07119 2.11155 2.10045 2.07843 2.07772 2.12697 2.07265 2.10458 2.10595 2.09116 2.09035 2.10168 2.07768 2.08229 2.12322 -1.12039 1.06267 3.11105 1.60799 -1.64794 -0.00543 3.13399 -3.14005 0.00071 1.14518 -3.05089 -0.95220 -1.03057 1.05655 -3.12795 3.11334 -1.08272 1.01596 0.96477 -1.13255 3.06295 3.13998 1.04265 -1.04502 -1.00206 -3.09939 1.09612 3.13623 -0.00761 1.07362 -2.07022 -1.08468 2.05466 3.04777 -0.06563 0.02103 -3.09237 -3.04742 0.06722 -0.02029 3.09435 -0.00430 -3.13586 3.10885 -0.02272 0.00283 3.13553 -3.11153 0.02116 3.14033 -0.00104 -0.00047 3.14134 -3.14021 0.00146 0.00049 -3.14103 3.14014 -0.01353 -0.01147 3.11805 -3.13940 0.01427 0.01108 -3.11845 0.00010 3.14156 3.14147 -0.00025 -0.00014 -3.14158 3.14138 -0.00006 3.14153 0.00024 0.00006 -3.14122 -3.14150 -0.00022 -0.00007 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000005 0.002316 0.000515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.955672e-09 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 18 21 6 10 9 13 9 7 8 9 22 23 24 25 26 27 11 12 14 28 15 29 16 17 18 30 18 31 19 32 20 33 21 34 21 35 1.8246 1.8226 1.4953 1.4162 1.4159 1.4281 1.2394 1.5462 1.5463 1.5475 1.1039 1.102 1.1036 1.1036 1.1039 1.1021 1.4162 1.416 1.4126 1.0941 1.4124 1.0941 1.4136 1.4155 1.4087 1.0938 1.4087 1.0937 1.4093 1.0937 1.4142 1.0898 1.4096 1.0933 1.4066 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 3 3 3 7 7 8 6 6 6 22 22 23 6 6 6 25 25 26 4 4 5 3 3 11 10 10 14 10 10 15 4 4 16 11 11 18 12 12 18 13 13 19 13 13 20 1 1 14 16 16 21 17 17 21 2 2 19 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 10 13 7 8 9 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 5 6 6 11 12 12 14 28 28 15 29 29 16 17 17 18 30 30 18 31 31 19 32 32 20 33 33 14 15 15 21 34 34 21 35 35 19 20 20 118.296 125.0531 111.0189 111.0756 102.4521 111.8168 110.1478 109.9457 109.8499 110.1111 110.6961 108.6206 108.7958 108.7211 110.7875 109.8783 110.0544 108.7324 108.6804 108.6601 124.9157 107.5257 127.5584 119.9704 119.628 120.0752 120.1282 119.4865 120.3655 120.1451 119.4119 120.4248 113.0672 125.7611 121.1717 118.8884 120.6249 120.4842 118.8829 120.6376 120.4776 119.9378 119.274 120.7882 118.6701 120.9815 120.3483 119.0863 119.0453 121.8649 118.7544 120.5818 120.6638 119.8147 119.769 120.4162 119.0432 119.3056 121.6512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 13 13 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 7 7 8 8 3 3 12 12 3 3 11 11 10 10 28 28 10 10 29 29 4 4 17 17 4 4 16 16 11 11 30 30 12 12 31 31 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 10 10 9 9 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 9 11 12 5 6 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 5 4 5 4 5 14 28 14 28 15 29 15 29 18 30 18 30 18 31 18 31 19 32 19 32 20 33 20 33 1 15 1 15 1 14 1 14 21 34 21 34 21 35 21 35 2 20 2 20 2 19 2 -64.1928 60.8895 178.2437 92.1329 -94.4204 -0.2999 179.5667 -179.9343 0.0148 65.615 -174.8009 -54.5547 -59.0494 60.5347 -179.2191 178.3846 -62.0313 58.2149 55.2707 -64.8968 175.4879 179.9036 59.736 -59.8792 -57.4152 -177.5828 62.802 179.6739 -0.464 61.4918 -118.6462 -62.1687 117.6934 174.6239 -3.7623 1.2067 -177.1795 -174.603 3.8505 -1.1632 177.2903 -0.2473 -179.6736 178.1245 -1.3017 0.1616 179.6522 -178.2762 1.2145 179.926 -0.0614 -0.0258 179.9868 -179.9189 0.089 0.0265 -179.9656 179.9175 -0.7758 -0.6554 178.6513 -179.8744 0.8187 0.6342 -178.6728 0.0048 179.9959 179.992 -0.0168 -0.0065 -179.9992 179.9856 -0.007 179.9983 0.0151 0.0072 -179.976 -179.9974 -0.0143 -0.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.0753999999998 AuxInfo=1/0/N:7,8,19,20,14,15,16,17,11,12,21,18,13,10,9,6,2,1,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClClOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s10;s10;s4;s11;s12;s13;s13;s1s14s15;s16;s17;s2s19s20;s7;s7;s7;s8;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.621898 0.000000 5.871927 8.812214 0.000000 8.973313 5.871909 3.601961 0.000000 8.533877 6.240325 2.662923 2.335191 0.000000 6.633734 8.027334 1.425055 2.384675 2.436497 0.000000 6.527585 8.549176 2.397320 2.890936 3.486826 1.526417 0.000000 6.531019 8.550679 2.377029 2.921155 3.444941 1.525326 2.525786 0.000000 8.080587 6.543274 2.376364 1.393021 1.225187 1.525106 2.518607 2.506644 0.000000 4.503083 10.160370 1.368844 4.749978 4.031259 2.378110 2.860371 2.849195 3.659367 0.000000 3.999968 10.904664 2.386898 5.495696 4.879038 3.218903 3.044869 3.914683 4.491385 1.390996 0.000000 4.000036 10.912775 2.386862 5.508029 4.867022 3.218359 3.911454 3.025089 4.491119 1.391044 2.415846 0.000000 10.294583 4.475312 4.702640 1.396598 2.678502 3.662431 4.183822 4.200552 2.327109 5.958730 6.712584 6.723428 0.000000 2.703295 12.278006 3.658631 6.763574 6.238413 4.453142 4.186401 4.859321 5.817185 2.409287 1.394792 2.789589 8.029818 0.000000 2.703284 12.285313 3.658711 6.773676 6.229132 4.452828 4.853316 4.176111 5.817073 2.409406 2.789630 1.394909 8.038972 2.415846 0.000000 10.988347 3.999996 5.403428 2.386891 3.288920 4.460774 4.656512 5.282423 3.144024 6.661788 7.205177 7.609206 1.377483 8.553294 8.896395 0.000000 10.999337 4.000049 5.416306 2.386828 3.286609 4.460363 5.257416 4.654707 3.143452 6.674045 7.610842 7.227738 1.377449 8.899065 8.573809 2.415880 0.000000 1.720976 12.913497 4.150952 7.320220 6.812998 4.956165 4.966603 4.966922 6.377512 2.782108 2.415899 2.415965 8.617480 1.394789 1.394828 9.315271 9.326630 0.000000 12.324820 2.703341 6.637742 3.658643 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AuxInfo=1/0/N:7,8,19,20,14,15,16,17,11,12,21,18,13,10,9,6,2,1,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClClOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s10;s10;s4;s11;s12;s13;s13;s1s14s15;s16;s17;s2s19s20;s7;s7;s7;s8;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.328750 0.000000 6.041106 9.393271 0.000000 9.333937 6.036254 3.629135 0.000000 8.685276 7.009519 2.668545 2.355757 0.000000 6.948069 8.391493 1.495313 2.391459 2.503834 0.000000 7.031213 8.710152 2.507045 2.888166 3.532767 1.546205 0.000000 6.975654 8.699804 2.507951 2.891360 3.523791 1.546271 2.561011 0.000000 8.324179 7.032342 2.372481 1.415865 1.239396 1.547512 2.536512 2.533438 0.000000 4.628501 10.753584 1.416245 4.858541 4.080046 2.499887 3.078355 3.049462 3.722520 0.000000 4.109116 11.538371 2.452568 5.667366 4.959179 3.373708 3.329229 4.134734 4.601101 1.416158 0.000000 4.108528 11.496454 2.448213 5.661239 4.909020 3.388163 4.199804 3.330933 4.580070 1.416030 2.453676 0.000000 10.727072 4.615417 4.886905 1.428120 2.949446 3.781005 4.218475 4.215097 2.523260 6.193388 7.000210 6.978481 0.000000 2.795044 12.923474 3.742524 6.997585 6.324715 4.655219 4.552970 5.155713 5.962627 2.451330 1.412568 2.834921 8.359284 0.000000 2.794508 12.885904 3.739556 6.992703 6.285105 4.665874 5.225948 4.534510 5.946324 2.451254 2.835110 1.412369 8.341070 2.462529 0.000000 11.593128 4.103329 5.999714 2.370581 4.330528 4.713179 4.889531 4.890949 3.723245 7.206490 7.962036 7.954911 1.413573 9.274832 9.268842 0.000000 11.375712 4.116241 5.357604 2.531008 2.893284 4.566967 5.173286 5.162220 3.068556 6.753901 7.583316 7.537498 1.415516 8.974677 8.935751 2.464399 0.000000 1.824564 13.521384 4.216934 7.548502 6.865864 5.157599 5.346146 5.295552 6.505977 2.803943 2.429466 2.429266 8.928920 1.408669 1.408717 9.838509 9.553186 0.000000 12.980455 2.793413 7.289255 3.686498 5.347438 6.068198 6.253126 6.250538 4.949694 8.544917 9.304113 9.287209 2.443877 10.637930 10.623207 1.409258 2.849572 11.214286 0.000000 12.789111 2.794672 6.771214 3.786221 4.266469 5.954238 6.475844 6.463433 4.475789 8.168088 8.983650 8.933800 2.434058 10.379192 10.335810 2.825869 1.414243 10.966928 2.458922 0.000000 13.510544 1.822606 7.598354 4.214570 5.299187 6.570059 6.916859 6.908170 5.229830 8.946204 9.737755 9.701548 2.792812 11.116170 11.084346 2.425703 2.440661 11.705806 1.409559 1.406623 0.000000 6.192107 9.752461 2.805079 3.892628 4.459315 2.183719 1.103941 2.798977 3.496748 2.834146 2.837335 3.853897 5.257065 3.840509 4.645423 5.842070 6.249851 4.614406 7.224235 7.556816 7.960688 0.000000 7.940626 8.100837 3.457612 2.569365 3.929124 2.185647 1.102043 2.814093 2.795345 4.104643 4.396041 5.108001 3.776907 5.556486 6.137553 4.162440 4.927129 6.304092 5.519082 6.113454 6.344163 1.791676 0.000000 7.289027 8.741060 2.730630 3.263365 3.489967 2.194270 1.103606 3.520635 2.773749 3.368195 3.327107 4.681217 4.419407 4.611412 5.670087 5.192862 5.177314 5.616866 6.465460 6.451820 6.989727 1.794911 1.792530 0.000000 7.209423 8.712404 2.738608 3.259988 3.471688 2.195495 3.521406 1.103616 2.764863 3.333145 4.626134 3.292950 4.404243 5.599584 4.556478 5.184358 5.149622 5.546375 6.449976 6.420913 6.964268 3.810659 3.823637 4.365335 0.000000 6.122785 9.746838 2.800680 3.898664 4.449712 2.184105 2.804899 1.103892 3.494503 2.795913 3.753614 2.862544 5.257773 4.540611 3.834639 5.848917 6.241972 4.549013 7.227315 7.547957 7.956715 2.589715 3.166768 3.811708 1.794168 0.000000 7.884559 8.096616 3.458289 2.578001 3.926769 2.185032 2.808022 1.102114 2.797147 4.079779 5.041900 4.403115 3.779466 6.065057 5.543839 4.169212 4.922876 6.255140 5.521768 6.107837 6.341514 3.149303 2.611283 3.821336 1.792140 1.792137 0.000000 4.975389 11.162941 2.677220 5.471674 4.793171 3.417084 3.034256 4.485042 4.463828 2.174326 1.094053 3.440662 6.732225 2.180543 3.928654 7.684001 7.282683 3.426626 8.985441 8.646021 9.392205 2.695233 4.084301 2.698127 5.093694 4.272980 5.270482 0.000000 4.975362 11.084599 2.668982 5.458550 4.699853 3.440388 4.557958 3.081425 4.423797 2.173435 3.440232 1.094091 6.690443 3.928544 2.181028 7.668976 7.196631 3.426921 8.952579 8.552759 9.324057 4.389893 5.349712 5.141078 2.697086 2.797432 4.134660 4.336221 0.000000 2.924136 13.602926 4.630805 7.742978 7.107605 5.477526 5.133865 6.079800 6.751793 3.446350 2.183085 3.928592 9.084789 1.093787 3.450195 9.966558 9.703741 2.178072 11.318725 11.090026 11.809860 4.374488 6.098682 5.044103 6.606976 5.459777 6.924167 2.522911 5.022090 0.000000 2.923069 13.539867 4.626598 7.735158 7.045369 5.493467 6.162421 5.131679 6.726373 3.446243 3.928711 2.182982 9.055174 3.450080 1.093717 9.956669 9.640147 2.177987 11.294251 11.018302 11.756938 5.585248 7.013572 6.682917 4.994605 4.400870 6.103993 5.022117 2.523869 4.348033 0.000000 11.263884 4.974988 6.015122 2.533619 4.801781 4.599454 4.583298 4.592167 3.947467 7.082148 7.785271 7.797364 2.169399 9.026754 9.037483 1.093685 3.446146 9.567818 2.181746 3.919363 3.426271 5.411327 3.700520 5.035794 5.038988 5.426313 3.714639 7.543310 7.563238 9.696098 9.713642 0.000000 10.897579 4.972982 4.863795 2.820041 2.220516 4.364215 5.132114 5.118068 2.818145 6.279505 7.119590 7.060640 2.186177 8.506793 8.457133 3.453959 1.089758 9.075667 3.939330 2.178310 3.430365 6.191497 5.119183 5.036130 5.004676 6.179268 5.112593 6.836537 6.726375 9.245225 9.164506 4.346399 0.000000 13.710117 2.925769 8.178821 4.549723 6.379521 6.879882 6.944731 6.944735 5.885977 9.377504 10.106241 10.097841 3.438966 11.407133 11.399840 2.179257 3.942873 11.976946 1.093325 3.448031 2.180400 7.851045 6.101048 7.207113 7.195620 7.857429 6.105819 9.786616 9.769291 12.066050 12.053819 2.525327 5.032629 0.000000 13.391284 2.924695 7.352171 4.694310 4.727331 6.704046 7.299091 7.283527 5.174197 8.766462 9.582663 9.520164 3.428114 10.980439 10.925550 3.919461 2.175295 11.567725 3.447063 1.093618 2.175364 8.388791 7.034027 7.187865 7.151885 8.375951 7.025789 9.232923 9.116647 11.687350 11.596246 5.012979 2.507851 4.347394 0.000000 1.4044454 0.0666594 0.0660887 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 10381 LenP2D= 32642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.25D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 222 223 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1762.16719215897 -1762.15673790988 0.010454249089 -1762.39966240537 -0.242924495489 -1761.68460774327 0.715054662101 -1762.52649700020 -0.841889256932 -1762.58746110053 -0.060964100327 -1762.59117572436 -0.003714623832 -1762.59131631818 -0.000140593821 -1762.59135968453 -0.000043366350 -1762.59136394301 -0.000004258472 -1762.59148900672 -0.000125063712 -1762.59148933950 -0.000000332784 -1762.59148904510 0.000000294407 -1762.59148970019 -0.000000655090 -1762.59148975355 -0.000000053364 -1762.59148975504 -0.000000001492 -1762.59148975520 -0.000000000157 -1762.59148975531 -0.000000000113 -1762.59148976 18 1.757501317735e+03 -7.705092355620e+03 2.408223664001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14036185e-01 8.21868290e-05 -1.26577593e+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 17 17 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 -0.045796217 -0.000116580 -0.008458461 0.043195952 0.000011535 0.012690782 0.015435131 -0.002474289 0.044273270 -0.013621341 -0.000058017 -0.008914644 0.014032636 0.000375663 0.018702591 -0.004050979 0.001874322 -0.025786057 0.012014630 -0.011370062 -0.015961999 0.013849834 0.013267793 -0.019016520 -0.030850082 -0.000888175 -0.001019964 -0.003928527 -0.000065923 -0.002166975 -0.006443540 -0.012692905 0.002599616 -0.007076065 0.012646427 0.003079360 -0.000602434 0.000036570 -0.006737681 -0.004409423 -0.011786389 0.000374539 -0.004437899 0.011556722 0.000564442 0.006650980 -0.016628334 0.001114018 0.006872898 0.016644428 0.000631903 0.028340391 0.000120803 0.004109578 0.004561357 -0.013417345 0.000836998 0.004603397 0.013582754 0.000424522 -0.027271205 -0.000112002 -0.007921663 -0.005864613 0.003382430 0.001175077 0.004968124 0.001237334 -0.003237594 0.000602699 -0.003396092 0.004461078 0.000463340 0.002459699 0.004748179 -0.005805080 -0.003371943 0.001136501 0.004852908 -0.000753967 -0.003773756 0.004196478 -0.002773704 0.001084457 0.004220210 0.002811159 0.001115636 -0.004256744 -0.003659214 -0.000537425 -0.004283950 0.003645308 -0.000505659 -0.004082598 -0.004079928 -0.000678924 -0.004014137 0.004030391 -0.000793193 0.003967798 -0.003495178 0.001244832 0.003966071 0.003456710 0.001143133 0.045796217 0.011574816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1762.62311715246 -1762.62313525180 -0.000018099339 -1762.62313501214 0.000000239655 -1762.62313533575 -0.000000323613 -1762.62313535664 -0.000000020887 -1762.62313536127 -0.000000004628 -1762.62313536129 -0.000000000019 -1762.62313536129 -0.000000000006 -1762.62313536 8 1.755930252716e+03 -7.595930023407e+03 2.354612516209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710149 -100.707628 -18.836863 -18.787036 -18.785606 -10.052663 -10.001810 -9.993737 -9.978097 -9.976461 -9.975199 -9.936551 -9.934477 -9.934343 -9.931743 -9.931642 -9.929891 -9.927201 -9.926971 -9.909237 -9.909082 -9.189154 -9.186641 -7.014959 -7.012420 -7.001164 -7.000817 -6.998659 -6.998334 -1.035904 -0.971051 -0.959534 -0.822108 -0.816798 -0.778071 -0.768986 -0.745723 -0.707412 -0.701995 -0.690069 -0.668460 -0.648416 -0.618163 -0.589217 -0.576475 -0.574758 -0.542952 -0.527493 -0.480584 -0.461726 -0.458758 -0.449875 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0.471837 0.487937 0.495273 0.508359 0.521280 0.525718 0.547720 0.549529 0.587994 0.596404 0.601681 0.609442 0.615325 0.621571 0.624128 0.637392 0.655773 0.674390 0.676082 0.680939 0.688950 0.703211 0.709519 0.740524 0.742986 0.760872 0.778747 0.783240 0.807703 0.838174 0.854195 0.870655 0.894007 0.910503 0.917014 0.927744 0.933901 0.937352 0.950098 0.976308 0.985483 0.990548 1.012392 1.029267 1.036678 1.044403 1.069347 1.079054 1.101092 1.130176 1.148031 1.149516 1.167891 1.175278 1.197137 1.213882 1.275141 1.276878 1.296783 1.307674 1.334953 1.394947 1.441501 1.453570 1.663209 1.725542 1.794763 5.867836 5.870386 5.899065 5.901172 5.902544 5.905050 8.792441 8.797327 22.248516 22.257538 22.395209 22.486588 22.499373 22.547594 22.554072 22.581473 22.596557 22.600958 22.602233 22.635463 22.664322 22.666782 22.746822 22.754770 41.494692 41.525584 41.576124 217.693252 217.698662 137.016895 137.016904 29.114785 29.116465 29.116214 15.956126 15.960329 15.957419 15.956603 15.956892 15.956787 15.955044 15.954360 15.954943 15.954828 15.955240 15.954533 15.954461 15.954637 15.955534 15.955588 21.398099 21.398079 20.479037 20.479058 20.497581 20.497619 20.497552 20.497569 2.505484 2.623363 2.676740 1.844417 1.893029 2.202845 2.271812 1.890606 1.629254 1.615277 2.097379 2.062854 1.352870 1.901925 1.573019 1.478048 1.739510 1.560945 1.454906 1.520597 1.531144 1.614949 1.685218 1.379623 1.641712 1.427534 1.783433 1.349978 1.679094 1.271643 1.180939 1.294773 1.497491 1.685585 1.086600 1.228029 1.654482 1.253695 1.768967 1.668626 1.293673 1.448094 1.813424 1.765717 1.939156 2.117904 2.078300 2.390701 2.379019 1.145985 1.173169 2.443023 2.319036 1.857112 1.803237 2.052875 1.393809 1.398356 1.667039 1.971759 2.669219 2.655799 2.645807 1.905188 1.675874 1.819615 1.368399 1.537746 1.652133 1.187811 1.346426 1.549357 1.597802 1.334812 1.255199 1.306922 1.339907 1.511836 1.524114 1.492749 1.080497 1.465081 1.235992 1.251002 1.274257 1.340965 1.456111 2.057731 1.216892 1.813225 1.723920 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16.579489 34.855965 34.858818 57.407212 57.406597 57.405513 57.405965 57.404396 57.407862 57.408431 57.406749 57.393365 57.393959 57.392158 57.385248 57.395872 57.396357 57.382688 57.383166 105.849704 105.840647 105.840330 561.907833 561.916471 1.755930252716D+03 PT11689.100S Sat Jun 3 21:18:43 2017 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 Cl Cl 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 -0.003035 0.005493 -0.269044 -0.294585 -0.139178 0.224830 -0.755478 -0.758329 0.122923 0.331047 -0.330117 -0.328384 0.441314 -0.187627 -0.188669 -0.343046 -0.342998 -0.191211 -0.167311 -0.167216 -0.188084 0.248128 0.259544 0.230613 0.233090 0.249928 0.256745 0.256122 0.256699 0.255168 0.255198 0.256105 0.255930 0.257742 0.257693 0.00000 -10.05266 -10.00181 -9.99374 -9.97810 -9.97646 -9.97520 -9.93655 -9.93448 -9.93434 -9.93174 -9.93164 -9.92989 -9.92720 -9.92697 -9.90924 -9.90908 -9.18915 -9.18664 -7.01496 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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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97455 1.01049 1.08777 0.92800 1.78218 1.80318 1.80218 0.22889 0.22734 0.22783 0.66176 0.92811 0.91089 0.57116 0.97155 0.97161 0.74383 1.22402 0.97460 1.01039 1.08829 0.92841 1.78180 1.80262 1.80309 0.22890 0.22776 0.22735 0.65712 0.91696 0.92699 0.56287 0.97771 0.96876 1.13233 0.85937 0.94033 0.92570 0.95510 1.32928 1.14297 0.16811 0.46174 0.38505 1.13231 0.85935 0.94320 0.90055 0.98998 1.23782 1.21469 0.17963 0.45718 0.39216 1.13255 0.85911 0.98198 0.85047 1.31276 1.01084 1.05104 0.40683 0.33007 0.22775 1.17454 0.81376 0.74828 0.51490 0.77122 0.89401 0.81880 0.04681 0.01750 0.01642 1.17423 0.81429 0.72613 0.70245 0.94015 0.84285 0.93624 0.21934 0.11180 0.23282 1.17422 0.81429 0.72616 0.70188 0.94043 0.91238 0.86660 0.21997 0.18875 0.15488 1.17467 0.81380 0.80325 0.28267 0.86029 0.74338 0.81908 0.09867 0.15891 0.08382 1.17444 0.81400 0.77085 0.32789 0.77025 0.92829 0.83162 -0.01242 -0.07014 0.14839 1.17439 0.81407 0.75498 0.53711 0.91282 0.90357 0.79975 0.02420 0.16371 0.23425 1.17439 0.81407 0.75510 0.53667 0.91423 0.91171 0.78983 0.03156 0.17028 0.22205 1.17445 0.81405 0.77428 0.30336 0.73013 0.85961 0.93974 -0.08824 0.14678 -0.05778 1.17438 0.81411 0.75359 0.52373 0.91480 0.90664 0.79436 0.02668 0.09864 0.18909 1.17438 0.81411 0.75373 0.52286 0.91305 0.90424 0.79844 0.01786 0.07639 0.22039 1.17436 0.81409 0.75196 0.55467 0.91536 0.80446 0.90351 0.06348 0.22987 0.18360 1.17436 0.81411 0.75389 0.53666 0.92556 0.79633 0.90365 0.02484 0.21995 0.15131 1.17450 0.81402 0.75072 0.64697 0.74942 0.93551 0.84821 -0.03691 0.02422 0.20610 1.17438 0.81412 0.75488 0.51300 0.92043 0.79861 0.89702 0.03311 0.19421 0.07861 1.17438 0.81407 0.75337 0.53751 0.91171 0.79799 0.90474 -0.01196 0.20247 0.10618 1.17450 0.81401 0.75035 0.64764 0.75274 0.85331 0.92937 -0.04309 0.20321 0.03843 0.50902 0.25211 0.50686 0.24687 0.50859 0.25887 0.50871 0.25928 0.50871 0.25258 0.50686 0.24664 0.51173 0.23711 0.51148 0.23768 0.51107 0.23150 0.51108 0.23136 0.51096 0.22935 0.50504 0.18672 0.51094 0.22869 0.51051 0.23014 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 Cl Cl 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 -0.055357 -0.051484 -0.299980 -0.306868 -0.163397 0.183763 -0.700281 -0.699554 0.161464 0.316824 -0.318857 -0.319880 0.403624 -0.196020 -0.195460 -0.395364 -0.300650 -0.112756 -0.178369 -0.190466 -0.120468 0.238866 0.246265 0.232541 0.232004 0.238716 0.246500 0.251154 0.250841 0.257434 0.257563 0.259685 0.308248 0.260369 0.259354 0.00000 5.61433545e-02 -5.44548914e-01 -1.15480326e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1427 -1.3841 -2.9352 3.2483 -163.4742 -129.7717 -134.6977 -0.0808 -0.8367 -2.4519 -20.8263 12.8762 7.9502 -0.0808 -0.8367 -2.4519 40.3999 -32.8747 11.1599 -26.1611 -20.5960 4.5854 37.4790 -19.8180 5.6201 35.0152 -20351.2759 -585.1234 -657.4848 15.8650 -96.6711 18.2193 -49.9674 -10.4538 -10.4841 -3008.5241 -3026.4904 -205.8311 3.3456 4.3789 13.5716 0 -1762.6231354 4.826E-9 8.912E-6 -15.4838639,9.5731027,5.9107612,-0.0600929,-0.6220563,-1.8228911 C01 [X(C16H14Cl2O3)] 0.0561434 -0.5445489 -1.1548033 @ -0.000010643 -0.000000369 -0.000003081 0.000004433 -0.000002160 0.000000765 -0.000006975 0.000006867 0.000015942 -0.000011571 0.000012984 0.000047480 0.000002860 -0.000007219 -0.000001529 0.000016925 -0.000004935 -0.000022597 -0.000001000 0.000012034 0.000010728 -0.000005655 -0.000004700 -0.000003779 0.000034123 -0.000013598 -0.000026422 -0.000016811 -0.000006667 -0.000001076 0.000008612 0.000002748 -0.000004509 0.000001395 0.000001093 0.000001642 -0.000010996 0.000000395 -0.000011598 -0.000009722 0.000000558 -0.000003693 -0.000007191 0.000002404 -0.000003644 0.000003114 -0.000000006 0.000000209 -0.000016603 -0.000009333 -0.000000676 0.000020705 0.000000129 0.000004853 -0.000003234 -0.000003660 -0.000000526 0.000008791 0.000003646 0.000001011 -0.000007938 0.000000668 0.000002352 -0.000000414 0.000002671 -0.000000367 0.000004320 0.000001122 -0.000002584 0.000000808 -0.000000408 -0.000000625 0.000001344 -0.000000578 -0.000000590 -0.000001443 0.000001256 -0.000001583 -0.000003620 0.000001233 0.000003682 -0.000000957 0.000002450 -0.000001178 0.000001780 -0.000002392 -0.000000776 0.000000051 0.000002285 -0.000000794 0.000000262 -0.000000501 0.000000372 0.000000217 -0.000000451 0.000001533 0.000004751 0.000001595 0.000000301 0.000001882 0.000002673 0.000001664 -0.000001599 -0.000001832 -0.000000907 311.0753999999998 AuxInfo=1/0/N:7,8,19,20,14,15,16,17,11,12,21,18,13,10,9,6,2,1,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClClOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s10;s10;s4;s11;s12;s13;s13;s1s14s15;s16;s17;s2s19s20;s7;s7;s7;s8;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000068812 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0753999999998 0 1 AuxInfo=1/0/N:7,8,19,20,14,15,16,17,11,12,21,18,13,10,9,6,2,1,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClClOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s10;s10;s4;s11;s12;s13;s13;s1s14s15;s16;s17;s2s19s20;s7;s7;s7;s8;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5861.inp" -scrdir="/scratch/" chk=000068812-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 000068812 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 35 35 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 34.9688527 34.9688527 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000090 0.000037 0.096814 0.029329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.068969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.7641268214 254 584 254 84 84 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 35 35 35 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 0 311.0753999999998 AuxInfo=1/0/N:7,8,19,20,14,15,16,17,11,12,21,18,13,10,9,6,2,1,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClClOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s10;s10;s4;s11;s12;s13;s13;s1s14s15;s16;s17;s2s19s20;s7;s7;s7;s8;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.328751 0.000000 6.041106 9.393271 0.000000 9.333937 6.036255 3.629134 0.000000 8.685276 7.009520 2.668545 2.355757 0.000000 6.948069 8.391493 1.495313 2.391458 2.503834 0.000000 7.031213 8.710153 2.507045 2.888166 3.532768 1.546205 0.000000 6.975654 8.699805 2.507950 2.891360 3.523791 1.546271 2.561012 0.000000 8.324179 7.032342 2.372481 1.415865 1.239396 1.547512 2.536512 2.533438 0.000000 4.628501 10.753585 1.416246 4.858541 4.080046 2.499888 3.078355 3.049461 3.722520 0.000000 4.109116 11.538371 2.452568 5.667366 4.959179 3.373708 3.329229 4.134734 4.601101 1.416158 0.000000 4.108528 11.496455 2.448213 5.661239 4.909020 3.388163 4.199804 3.330932 4.580070 1.416030 2.453676 0.000000 10.727072 4.615417 4.886905 1.428121 2.949446 3.781006 4.218476 4.215098 2.523261 6.193388 7.000210 6.978482 0.000000 2.795044 12.923475 3.742524 6.997585 6.324715 4.655220 4.552970 5.155713 5.962627 2.451329 1.412568 2.834921 8.359285 0.000000 2.794508 12.885904 3.739556 6.992703 6.285104 4.665874 5.225947 4.534509 5.946323 2.451254 2.835109 1.412368 8.341070 2.462528 0.000000 11.593128 4.103329 5.999713 2.370581 4.330529 4.713179 4.889532 4.890950 3.723246 7.206490 7.962036 7.954911 1.413574 9.274832 9.268842 0.000000 11.375712 4.116242 5.357604 2.531007 2.893283 4.566967 5.173286 5.162220 3.068556 6.753901 7.583316 7.537498 1.415515 8.974676 8.935750 2.464400 0.000000 1.824564 13.521384 4.216933 7.548502 6.865863 5.157599 5.346145 5.295552 6.505976 2.803943 2.429466 2.429265 8.928920 1.408669 1.408716 9.838509 9.553186 0.000000 12.980455 2.793414 7.289255 3.686498 5.347438 6.068197 6.253126 6.250539 4.949694 8.544916 9.304113 9.287209 2.443877 10.637929 10.623206 1.409257 2.849572 11.214286 0.000000 12.789111 2.794673 6.771213 3.786221 4.266469 5.954237 6.475844 6.463433 4.475788 8.168088 8.983650 8.933799 2.434057 10.379191 10.335809 2.825868 1.414243 10.966927 2.458922 0.000000 13.510544 1.822606 7.598354 4.214571 5.299187 6.570058 6.916860 6.908170 5.229830 8.946204 9.737755 9.701549 2.792811 11.116170 11.084346 2.425702 2.440662 11.705806 1.409559 1.406624 0.000000 6.192108 9.752461 2.805079 3.892628 4.459315 2.183719 1.103941 2.798977 3.496748 2.834147 2.837335 3.853897 5.257065 3.840509 4.645422 5.842069 6.249850 4.614407 7.224235 7.556815 7.960688 0.000000 7.940627 8.100837 3.457612 2.569365 3.929124 2.185647 1.102043 2.814094 2.795346 4.104643 4.396042 5.108001 3.776907 5.556486 6.137553 4.162440 4.927128 6.304092 5.519082 6.113453 6.344163 1.791675 0.000000 7.289028 8.741060 2.730630 3.263365 3.489968 2.194270 1.103606 3.520635 2.773750 3.368195 3.327107 4.681217 4.419408 4.611413 5.670087 5.192861 5.177313 5.616866 6.465460 6.451820 6.989727 1.794911 1.792530 0.000000 7.209423 8.712405 2.738608 3.259988 3.471688 2.195495 3.521406 1.103615 2.764863 3.333145 4.626134 3.292950 4.404244 5.599584 4.556477 5.184359 5.149622 5.546375 6.449976 6.420913 6.964268 3.810659 3.823638 4.365336 0.000000 6.122785 9.746838 2.800680 3.898664 4.449712 2.184105 2.804899 1.103892 3.494503 2.795913 3.753614 2.862545 5.257774 4.540611 3.834638 5.848917 6.241972 4.549013 7.227314 7.547957 7.956715 2.589715 3.166769 3.811708 1.794168 0.000000 7.884559 8.096617 3.458289 2.578001 3.926769 2.185032 2.808022 1.102115 2.797147 4.079779 5.041900 4.403115 3.779467 6.065057 5.543839 4.169213 4.922876 6.255140 5.521768 6.107836 6.341514 3.149303 2.611283 3.821336 1.792140 1.792137 0.000000 4.975389 11.162941 2.677220 5.471674 4.793170 3.417084 3.034256 4.485042 4.463828 2.174326 1.094053 3.440662 6.732226 2.180543 3.928653 7.684001 7.282683 3.426626 8.985441 8.646020 9.392205 2.695234 4.084301 2.698127 5.093694 4.272980 5.270483 0.000000 4.975362 11.084599 2.668982 5.458550 4.699853 3.440388 4.557957 3.081424 4.423797 2.173435 3.440232 1.094092 6.690443 3.928544 2.181028 7.668976 7.196630 3.426921 8.952579 8.552759 9.324057 4.389893 5.349712 5.141078 2.697086 2.797432 4.134660 4.336221 0.000000 2.924136 13.602927 4.630806 7.742978 7.107605 5.477527 5.133865 6.079799 6.751794 3.446350 2.183086 3.928592 9.084790 1.093787 3.450195 9.966558 9.703740 2.178072 11.318725 11.090026 11.809860 4.374488 6.098683 5.044103 6.606976 5.459777 6.924167 2.522912 5.022091 0.000000 2.923068 13.539867 4.626598 7.735158 7.045369 5.493468 6.162421 5.131679 6.726373 3.446243 3.928711 2.182982 9.055175 3.450080 1.093718 9.956670 9.640147 2.177987 11.294251 11.018302 11.756939 5.585248 7.013573 6.682918 4.994606 4.400870 6.103994 5.022117 2.523870 4.348033 0.000000 11.263884 4.974989 6.015122 2.533619 4.801782 4.599453 4.583298 4.592168 3.947467 7.082148 7.785271 7.797364 2.169399 9.026754 9.037483 1.093685 3.446146 9.567818 2.181746 3.919363 3.426270 5.411327 3.700520 5.035794 5.038989 5.426313 3.714639 7.543310 7.563238 9.696098 9.713642 0.000000 10.897579 4.972982 4.863795 2.820041 2.220516 4.364214 5.132114 5.118068 2.818145 6.279505 7.119589 7.060640 2.186176 8.506793 8.457132 3.453959 1.089757 9.075667 3.939329 2.178310 3.430365 6.191497 5.119182 5.036130 5.004676 6.179268 5.112592 6.836537 6.726374 9.245225 9.164506 4.346399 0.000000 13.710117 2.925768 8.178821 4.549724 6.379522 6.879882 6.944731 6.944736 5.885977 9.377504 10.106242 10.097841 3.438966 11.407134 11.399840 2.179257 3.942874 11.976946 1.093325 3.448031 2.180399 7.851045 6.101048 7.207113 7.195621 7.857429 6.105819 9.786616 9.769291 12.066051 12.053820 2.525328 5.032629 0.000000 13.391284 2.924695 7.352171 4.694310 4.727331 6.704046 7.299091 7.283528 5.174197 8.766463 9.582663 9.520164 3.428114 10.980439 10.925550 3.919461 2.175296 11.567725 3.447062 1.093618 2.175365 8.388791 7.034027 7.187866 7.151886 8.375951 7.025789 9.232923 9.116648 11.687351 11.596247 5.012979 2.507851 4.347394 0.000000 C16H14Cl2O3 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 0 311.0753999999998 AuxInfo=1/0/N:7,8,19,20,14,15,16,17,11,12,21,18,13,10,9,6,2,1,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClClOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s10;s10;s4;s11;s12;s13;s13;s1s14s15;s16;s17;s2s19s20;s7;s7;s7;s8;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4044456 0.0666594 0.0660887 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= 13203 NPrTT= 66184 LenC2= 10381 LenP2D= 32642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.25D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 221 221 221 222 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1762.23328481359 -1762.18743144858 0.045853365013 -1762.43252559137 -0.245094142790 -1761.77076177911 0.661763812255 -1762.56949192681 -0.798730147697 -1762.61963141209 -0.050139485283 -1762.62277967794 -0.003148265842 -1762.62293814153 -0.000158463592 -1762.62297225282 -0.000034111290 -1762.62297750083 -0.000005248007 -1762.62312249148 -0.000144990657 -1762.62312287127 -0.000000379788 -1762.62312265276 0.000000218509 -1762.62312306577 -0.000000413007 -1762.62312311212 -0.000000046356 -1762.62312311334 -0.000000001219 -1762.62312311362 -0.000000000280 -1762.62312311362 0.000000000002 -1762.62312311365 -0.000000000031 -1762.62312311 19 1.755930327832e+03 -7.595930476466e+03 2.354612898699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711462. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.59D+02 1.15D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.37D+02 2.79D+00. 105 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 8.53D-01 1.64D-01. 105 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.39D-03 5.70D-03. 86 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.97D-07 5.74D-05. 18 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.29D-11 5.56D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.86D-15 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.005 -4.713 144.140 -0.344 -0.944 133.009 531.292 -14.351 300.186 -0.903 -0.189 246.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2904.900S Sat Jun 3 21:31:13 2017 -100.71016 -100.70761 -18.83685 -18.78702 -18.78559 -10.05265 -10.00180 -9.99374 -9.97810 -9.97646 -9.97520 -9.93655 -9.93448 -9.93435 -9.93174 -9.93164 -9.92990 -9.92720 -9.92697 -9.90923 -9.90907 -9.18916 -9.18663 -7.01496 -7.01241 -7.00117 -7.00082 -6.99865 -6.99832 -1.03590 -0.97104 -0.95953 -0.82211 -0.81680 -0.77807 -0.76899 -0.74572 -0.70742 -0.70199 -0.69007 -0.66846 -0.64841 -0.61816 -0.58922 -0.57647 -0.57476 -0.54295 -0.52749 -0.48058 -0.46173 -0.45876 -0.44987 -0.44424 -0.43958 -0.43435 -0.42702 -0.41688 -0.41056 -0.40393 -0.40064 -0.39318 -0.38538 -0.37188 -0.36621 -0.36231 -0.35805 -0.35639 -0.34734 -0.34458 -0.34308 -0.33100 -0.32999 -0.32417 -0.31505 -0.28350 -0.28020 -0.27604 -0.27376 -0.25347 -0.24964 -0.24522 -0.23627 -0.22268 -0.22035 -0.07904 -0.06394 -0.06004 -0.05493 -0.04196 -0.02169 -0.01995 0.02951 0.04629 0.07233 0.07849 0.08360 0.09771 0.09964 0.10609 0.10972 0.11994 0.12840 0.13177 0.13435 0.13867 0.14193 0.14458 0.14557 0.15820 0.15949 0.18356 0.18748 0.19257 0.19439 0.19880 0.20473 0.21310 0.21649 0.21921 0.22597 0.24501 0.25849 0.26878 0.27887 0.28526 0.28675 0.28773 0.29996 0.30358 0.31519 0.32708 0.32858 0.33199 0.33495 0.33760 0.33864 0.34485 0.34504 0.35571 0.35861 0.36068 0.36164 0.37030 0.37868 0.38233 0.39186 0.39210 0.39843 0.40061 0.40491 0.40719 0.41245 0.42410 0.42650 0.43914 0.44538 0.44770 0.47017 0.47183 0.48795 0.49531 0.50835 0.52129 0.52573 0.54772 0.54952 0.58802 0.59639 0.60168 0.60942 0.61533 0.62157 0.62414 0.63741 0.65577 0.67441 0.67608 0.68093 0.68896 0.70323 0.70951 0.74053 0.74298 0.76084 0.77880 0.78319 0.80772 0.83821 0.85420 0.87066 0.89400 0.91052 0.91703 0.92775 0.93391 0.93736 0.95010 0.97632 0.98556 0.99055 1.01240 1.02930 1.03668 1.04440 1.06934 1.07907 1.10108 1.13018 1.14801 1.14952 1.16790 1.17530 1.19714 1.21391 1.27515 1.27689 1.29679 1.30770 1.33495 1.39498 1.44149 1.45358 1.66322 1.72556 1.79478 5.86781 5.87040 5.89906 5.90119 5.90255 5.90506 8.79246 8.79732 22.24851 22.25754 22.39522 22.48658 22.49937 22.54759 22.55407 22.58148 22.59655 22.60096 22.60223 22.63547 22.66432 22.66678 22.74682 22.75477 41.49471 41.52560 41.57614 217.69327 217.69866 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 Cl Cl 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 -0.055355 -0.051479 -0.299947 -0.306968 -0.163575 0.183601 -0.700159 -0.699453 0.161826 0.316887 -0.318892 -0.319916 0.403538 -0.195967 -0.195524 -0.395316 -0.300682 -0.112726 -0.178358 -0.190447 -0.120492 0.238847 0.246249 0.232513 0.232003 0.238717 0.246433 0.251185 0.250829 0.257412 0.257583 0.259676 0.308230 0.260363 0.259363 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 Cl Cl O O O C C C C C C C C C C C C C C C C -0.055355 -0.051479 -0.299947 -0.306968 -0.163575 0.183601 0.017451 0.017701 0.161826 0.316887 -0.067707 -0.069087 0.403538 0.061445 0.062059 -0.135640 0.007548 -0.112726 0.082005 0.068916 -0.120492 0.00000 5.62398230e-02 1.27172258e+00 1.13505480e-01 3.46005422e+02 -4.71274912e+00 1.44140079e+02 -3.43904378e-01 -9.44042985e-01 1.33009327e+02 -6.6693 -0.0003 0.0016 0.0017 2.6975 7.1705 12.8941 19.5168 30.4306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6397 19.4012 30.4286 31.3111 44.1722 64.7593 80.2417 131.1476 143.8322 161.8480 202.5054 214.7746 236.2816 255.6846 262.2886 269.7481 310.1203 326.1552 327.6909 348.6905 354.1631 384.4518 408.9230 413.4747 417.2138 428.7523 453.0772 501.3213 522.0647 573.9794 616.8274 623.7249 636.8037 651.0525 698.6711 698.7875 714.1751 736.8808 761.4199 817.7909 820.7041 824.6701 835.7442 837.4666 870.2442 924.2386 929.2505 946.5976 950.2173 956.7686 971.6408 994.6251 995.8105 999.6370 1043.1255 1067.9029 1073.8680 1095.4352 1107.7645 1147.7132 1155.7472 1163.0709 1172.5242 1188.1431 1196.6522 1242.0532 1279.0491 1287.2624 1356.2311 1370.1838 1372.3988 1390.0916 1391.1552 1397.6886 1457.6303 1463.6215 1464.0845 1466.6737 1475.1834 1485.9263 1581.1849 1582.0639 1589.4005 1599.1666 1669.6303 2996.7363 2998.6106 3096.1316 3099.3279 3108.9717 3114.6860 3157.3067 3157.7560 3161.6187 3169.5909 3175.3656 3179.2548 3181.3640 3214.7261 7.5899 3.8531 9.7109 6.4368 7.5945 5.6036 8.7124 7.2823 10.1842 7.5925 4.9386 1.6376 3.4313 2.0363 5.8317 1.1065 4.0382 4.4540 4.6098 5.3885 3.6903 8.3411 9.7152 3.0304 3.0141 4.7884 4.2822 2.8777 3.2142 5.8243 6.7403 7.2112 4.7542 7.0361 3.9510 6.8432 3.5738 4.7763 8.7981 1.2387 1.2998 4.9172 1.8204 1.4388 3.6884 1.5222 2.1107 1.4939 1.3394 1.3510 1.3272 4.2477 3.9853 1.2955 5.1720 2.6234 2.4303 1.3123 1.3007 2.2508 2.1970 1.2602 3.9264 1.6841 2.8220 3.1098 1.2551 1.2526 5.9241 7.3632 1.2163 3.6463 1.2019 3.5190 1.0490 1.7137 1.2282 2.3528 1.0801 1.0567 7.9904 7.2508 6.4657 7.1043 12.3053 1.0350 1.0354 1.1011 1.1004 1.1001 1.0994 1.0886 1.0885 1.0888 1.0919 1.0970 1.0979 1.0977 1.0947 0.0007 0.0009 0.0053 0.0037 0.0087 0.0138 0.0331 0.0738 0.1241 0.1172 0.1193 0.0445 0.1129 0.0784 0.2364 0.0474 0.2288 0.2792 0.2916 0.3860 0.2727 0.7264 0.9572 0.3052 0.3091 0.5186 0.5179 0.4261 0.5161 1.1305 1.5110 1.6529 1.1359 1.7572 1.1363 1.9688 1.0740 1.5281 3.0053 0.4881 0.5158 1.9703 0.7492 0.5946 1.6458 0.7661 1.0738 0.7887 0.7125 0.7286 0.7382 2.4759 2.3284 0.7627 3.3157 1.7627 1.6512 0.9278 0.9404 1.7469 1.7290 1.0044 3.1804 1.4008 2.3809 2.8266 1.2098 1.2229 6.4200 8.1447 1.3498 4.1514 1.3705 4.0503 1.3132 2.1630 1.5511 2.9820 1.3849 1.3747 11.7702 10.6926 9.6235 10.7043 20.2108 5.4760 5.4853 6.2191 6.2278 6.2651 6.2838 6.3935 6.3950 6.4122 6.4631 6.5169 6.5381 6.5460 6.6657 0.0506 0.4217 0.3519 0.6943 0.0975 0.1608 0.7471 0.1367 0.1607 1.3635 0.8933 1.6452 0.6386 0.5418 2.6791 0.2981 0.9600 0.0371 1.8691 3.7890 3.2197 26.6446 1.1175 0.0102 0.2591 12.1172 7.2712 21.6308 23.6093 16.4823 1.1586 0.4888 10.1874 0.9409 0.5316 1.2212 11.4360 19.0399 12.8091 0.0218 12.6556 3.4747 65.1985 75.5866 22.4779 0.3834 3.2340 3.2717 1.3355 0.0627 1.4104 141.8699 10.8953 0.0937 888.3900 31.9372 2.9233 14.8185 23.5280 12.5976 376.0782 4.6909 13.0183 184.6977 9.3917 20.1988 0.0808 2.0361 0.6211 6.9628 25.9531 4.2078 13.7870 7.6379 2.2375 281.9109 120.6198 16.7645 21.2094 29.2556 0.4006 4.2386 3.8083 0.0084 181.4671 12.1354 8.4852 9.3222 32.8278 2.9362 37.4258 3.9394 4.9915 3.0270 1.8631 6.6991 0.5429 1.7903 5.0781 17 17 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 0.01 -0.02 0.21 0.00 -0.02 0.20 0.00 0.02 -0.17 0.00 0.01 -0.14 0.00 0.01 -0.10 0.00 0.02 -0.16 0.02 0.01 -0.18 -0.02 0.03 -0.17 0.00 0.01 -0.13 0.00 0.01 -0.09 -0.06 0.13 -0.02 0.06 -0.12 -0.06 0.00 0.01 -0.06 -0.06 0.12 0.07 0.06 -0.13 0.03 0.00 0.01 -0.12 0.00 -0.01 0.07 0.00 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