Gaussian 09 GINC-KIMIK2069 CBGUSER 000036961 EM64L-G09RevD.01 4-May-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 337.5813191999998 0 1 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35ClFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s13;s16;s16;s18;s19;s1s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14183.inp" -scrdir="/scratch/" chk=000036961.chk nprocshared=4 mem=3GB #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 000036961 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 19 19 19 19 19 19 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 17 18 18 19 19 20 20 21 21 22 14 14 14 15 15 15 11 30 12 31 11 12 13 23 14 15 16 24 17 25 26 18 19 27 28 29 20 32 21 33 22 34 22 35 1.7208 1.3502 1.3498 1.3545 1.3527 1.3479 1.3549 1.4348 0.9728 1.4316 0.9716 1.5806 1.5724 1.5558 1.1002 1.5309 1.5384 1.5128 1.095 1.5258 1.0911 1.0927 1.3843 1.3844 1.0944 1.0936 1.0954 1.3948 1.0861 1.3949 1.0813 1.3949 1.087 1.395 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 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 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 17 17 25 2 2 2 3 3 4 5 5 5 6 6 7 12 12 18 13 13 13 27 27 28 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 30 31 12 13 23 13 23 23 10 14 15 14 15 15 10 16 24 16 24 24 17 25 26 25 26 26 3 4 11 4 11 11 6 7 11 7 11 11 18 19 19 27 28 29 28 29 29 20 32 32 21 33 33 22 34 34 22 35 35 20 21 21 108.0603 107.7318 114.3953 112.7445 106.266 110.0992 105.3068 107.4403 109.3517 105.9596 104.7445 114.1798 112.089 109.9049 110.7695 104.9382 106.6267 116.036 110.9555 106.938 113.0681 110.4465 111.7939 106.1175 107.6079 107.4886 107.5137 107.0114 112.1149 106.7774 112.1464 110.9745 107.6151 107.0147 111.0714 106.7579 113.1564 110.9234 119.2431 119.2334 121.5235 111.3483 111.9382 109.7252 109.0067 107.8336 106.8039 119.2382 121.2453 119.5163 119.2406 123.919 116.8124 120.0093 119.1949 120.7958 119.9984 119.2354 120.7651 120.0107 119.9992 119.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 30 30 30 31 31 31 12 12 12 13 13 13 23 23 23 11 11 11 13 13 13 23 23 23 11 11 11 12 12 12 23 23 23 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 24 24 10 10 10 25 25 25 26 26 26 12 12 19 19 12 12 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 35 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 14 15 10 16 24 8 14 15 8 14 15 8 14 15 9 16 24 9 16 24 9 16 24 17 25 26 17 25 26 17 25 26 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 18 19 18 19 18 19 27 28 29 27 28 29 27 28 29 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 1 21 1 21 1 20 1 20 179.7709 -56.7268 59.4684 67.7069 -166.3455 -53.1198 51.6792 -66.8197 167.3786 178.4974 59.9986 -65.8032 -64.0604 177.4408 51.639 62.9388 -56.5399 -178.8358 -65.2325 175.2888 52.9929 179.234 59.7552 -62.5407 176.0543 57.3168 -62.3187 -54.8729 -173.6105 66.754 59.3074 -59.4301 -179.0656 -60.4078 60.6629 179.9894 60.0032 -178.9261 -59.5995 -173.0567 -51.9861 67.3405 178.4627 -60.3716 59.5791 59.9993 -178.835 -58.8843 -68.104 53.0616 173.0123 147.3549 -32.5991 -90.0435 90.0025 34.3491 -145.6049 -48.7417 73.5611 -168.0464 72.476 -165.2212 -46.8287 -172.6961 -50.3932 67.9993 -179.9543 0.2236 -0.0014 -179.8236 179.9492 1.9369 -0.0036 -178.016 0.0021 -179.9613 179.8274 -0.136 0.008 -179.617 178.1599 -1.465 179.9778 0.0023 -0.0595 179.965 -179.9829 -0.0073 -0.3637 179.6118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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= 67661 LenC2= 11588 LenP2D= 37326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.63D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00265 0.00357 0.00470 0.00588 0.00748 0.00934 0.01083 0.01673 0.01790 0.02131 0.02155 0.02157 0.02162 0.02188 0.02191 0.02266 0.02320 0.03446 0.03805 0.04691 0.04808 0.04892 0.05327 0.05488 0.05629 0.05765 0.05993 0.06842 0.07509 0.08208 0.08331 0.08733 0.08775 0.09160 0.10007 0.11729 0.14724 0.15462 0.15754 0.15829 0.15963 0.15997 0.16008 0.16558 0.16972 0.17688 0.18708 0.19055 0.20300 0.21191 0.22008 0.22803 0.23231 0.23520 0.23970 0.24285 0.24814 0.24894 0.25131 0.25434 0.26489 0.26932 0.27467 0.28159 0.29176 0.30130 0.32066 0.32838 0.33686 0.33901 0.34174 0.34257 0.34437 0.34949 0.35136 0.35153 0.35242 0.35389 0.35699 0.36265 0.38169 0.41134 0.41548 0.42491 0.43245 0.43921 0.45450 0.46802 0.47038 0.47448 0.48500 0.49321 0.50530 0.52898 0.53582 0.54254 0.55127 0.57438 RFO step: Lambda=-4.75267170D-09. 1 2 0.00049413 0.00000017 0.00000015 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.45400 2.63639 2.69450 2.66019 2.66402 2.67065 2.66208 2.73341 1.87874 2.76627 1.86932 2.96444 2.97372 2.95292 2.09181 2.98152 2.99795 2.88363 2.10269 2.92036 2.08178 2.09384 2.67527 2.67055 2.08883 2.08907 2.08709 2.66744 2.07395 2.66933 2.06403 2.66083 2.06686 2.65875 2.06704 1.94151 1.91853 2.02580 2.00778 1.78417 1.91483 1.83917 1.87258 1.85260 1.91015 1.86222 2.02761 1.91783 1.88677 1.96943 1.88191 1.90342 2.02566 1.80586 1.87129 1.95446 1.94472 1.92590 1.88659 1.91884 1.82891 1.83303 1.89244 1.96519 1.85404 1.92627 1.98359 1.86433 1.86490 1.99995 1.84809 1.93380 1.94433 2.08366 2.11871 2.08019 1.93103 1.96378 1.92980 1.88264 1.88015 1.87331 2.11149 2.10219 2.06950 2.10560 2.07891 2.09865 2.06810 2.11104 2.10403 2.07461 2.10668 2.10189 2.07664 2.08032 2.12618 3.09562 -0.98673 1.05076 1.04020 -2.98264 -0.95621 1.07745 -1.05010 3.08477 -2.93658 1.21905 -0.92927 -0.91367 -3.04122 1.09365 1.10819 -1.07612 -3.12034 -1.20460 2.89427 0.85005 3.06775 0.88343 -1.16079 2.58579 0.47029 -1.55382 -1.37529 2.79239 0.76828 0.61416 -1.50135 2.75773 -0.63396 1.40813 -2.79442 1.46287 -2.77823 -0.69759 -2.65588 -0.61379 1.46684 -2.78897 -0.67812 1.37451 1.49302 -2.67931 -0.62668 -0.73600 1.37485 -2.85571 2.89491 -0.20849 -1.15997 2.01982 0.84755 -2.25584 -1.09488 1.01233 3.10676 1.05384 -3.12214 -1.02770 3.04074 -1.13524 0.95920 -3.12502 0.01823 -0.02077 3.12248 3.12071 -0.01304 0.01724 -3.11651 0.00890 -3.13854 -3.13432 0.00142 -0.00205 3.14155 3.13161 -0.00797 3.13861 0.00682 0.00285 -3.12894 3.14119 -0.01023 -0.00240 3.12937 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00004 0.00005 0.00002 -0.00004 0.00005 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00010 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00007 -0.00002 -0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00004 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00002 0.00007 -0.00006 0.00003 0.00002 -0.00007 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00006 -0.00005 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00030 0.00035 0.00034 -0.00030 -0.00021 -0.00023 0.00022 0.00016 0.00013 0.00031 0.00025 0.00022 0.00025 0.00019 0.00017 0.00034 0.00028 0.00030 0.00028 0.00022 0.00024 0.00031 0.00025 0.00027 0.00019 0.00016 0.00016 0.00030 0.00027 0.00027 0.00025 0.00022 0.00023 -0.00039 -0.00037 -0.00040 -0.00035 -0.00033 -0.00037 -0.00033 -0.00031 -0.00034 0.00006 0.00006 0.00002 0.00010 0.00011 0.00007 0.00006 0.00007 0.00003 -0.00026 -0.00023 -0.00021 -0.00018 -0.00024 -0.00022 0.00087 0.00096 0.00088 0.00086 0.00094 0.00086 0.00085 0.00093 0.00085 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00001 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0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00008 -0.00002 -0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00006 0.00000 0.00009 -0.00006 -0.00002 0.00004 -0.00008 0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00005 0.00003 -0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00042 0.00044 0.00043 -0.00081 -0.00072 -0.00073 0.00016 0.00010 0.00010 0.00023 0.00018 0.00017 0.00019 0.00014 0.00013 0.00049 0.00043 0.00044 0.00043 0.00038 0.00038 0.00046 0.00040 0.00041 0.00014 0.00006 0.00008 0.00025 0.00017 0.00019 0.00020 0.00013 0.00015 -0.00040 -0.00036 -0.00037 -0.00038 -0.00033 -0.00034 -0.00036 -0.00032 -0.00032 0.00009 0.00006 0.00003 0.00011 0.00009 0.00006 0.00011 0.00008 0.00006 -0.00023 -0.00020 -0.00019 -0.00016 -0.00022 -0.00019 0.00098 0.00104 0.00098 0.00099 0.00105 0.00100 0.00100 0.00106 0.00100 -0.00003 -0.00002 -0.00006 -0.00005 0.00002 0.00005 0.00005 0.00008 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00004 0.00005 -0.00002 -0.00004 -0.00003 -0.00005 3.45398 2.63636 2.69452 2.66021 2.66397 2.67068 2.66209 2.73342 1.87873 2.76629 1.86934 2.96445 2.97370 2.95295 2.09181 2.98142 2.99795 2.88363 2.10270 2.92036 2.08179 2.09383 2.67527 2.67056 2.08883 2.08909 2.08709 2.66743 2.07395 2.66932 2.06403 2.66083 2.06686 2.65875 2.06704 1.94152 1.91849 2.02589 2.00777 1.78413 1.91483 1.83913 1.87258 1.85260 1.91020 1.86217 2.02760 1.91784 1.88677 1.96942 1.88191 1.90341 2.02573 1.80580 1.87129 1.95455 1.94466 1.92588 1.88663 1.91876 1.82893 1.83307 1.89240 1.96519 1.85403 1.92627 1.98360 1.86433 1.86496 1.99993 1.84808 1.93378 1.94433 2.08365 2.11873 2.08019 1.93107 1.96381 1.92976 1.88265 1.88015 1.87327 2.11150 2.10218 2.06950 2.10560 2.07891 2.09865 2.06810 2.11104 2.10403 2.07461 2.10668 2.10188 2.07665 2.08032 2.12617 3.09604 -0.98629 1.05119 1.03939 -2.98336 -0.95693 1.07761 -1.05000 3.08487 -2.93635 1.21923 -0.92909 -0.91348 -3.04108 1.09378 1.10868 -1.07569 -3.11991 -1.20417 2.89465 0.85043 3.06820 0.88384 -1.16038 2.58593 0.47035 -1.55374 -1.37504 2.79256 0.76847 0.61436 -1.50122 2.75787 -0.63436 1.40777 -2.79479 1.46250 -2.77856 -0.69793 -2.65624 -0.61411 1.46652 -2.78889 -0.67806 1.37454 1.49314 -2.67922 -0.62662 -0.73589 1.37494 -2.85565 2.89468 -0.20869 -1.16016 2.01966 0.84734 -2.25603 -1.09391 1.01336 3.10774 1.05483 -3.12108 -1.02671 3.04174 -1.13418 0.96020 -3.12505 0.01820 -0.02083 3.12243 3.12073 -0.01299 0.01728 -3.11643 0.00892 -3.13855 -3.13431 0.00141 -0.00205 3.14156 3.13158 -0.00800 3.13862 0.00685 0.00288 -3.12889 3.14117 -0.01026 -0.00243 3.12932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002058 0.000494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.144639e-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 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 17 18 18 19 19 20 20 21 21 22 14 14 14 15 15 15 11 30 12 31 11 12 13 23 14 15 16 24 17 25 26 18 19 27 28 29 20 32 21 33 22 34 22 35 1.8278 1.3951 1.4259 1.4077 1.4097 1.4132 1.4087 1.4465 0.9942 1.4638 0.9892 1.5687 1.5736 1.5626 1.1069 1.5778 1.5864 1.526 1.1127 1.5454 1.1016 1.108 1.4157 1.4132 1.1054 1.1055 1.1044 1.4115 1.0975 1.4125 1.0922 1.408 1.0937 1.4069 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 17 17 25 2 2 2 3 3 4 5 5 5 6 6 7 12 12 18 13 13 13 27 27 28 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 30 31 12 13 23 13 23 23 10 14 15 14 15 15 10 16 24 16 24 24 17 25 26 25 26 26 3 4 11 4 11 11 6 7 11 7 11 11 18 19 19 27 28 29 28 29 29 20 32 32 21 33 33 22 34 34 22 35 35 20 21 21 111.2404 109.9237 116.0699 115.0374 102.2254 109.7116 105.3766 107.2911 106.1464 109.4437 106.6976 116.1733 109.8833 108.1042 112.8402 107.8254 109.0579 116.0616 103.4682 107.2171 111.9823 111.4241 110.3457 108.0937 109.9416 104.7885 105.0249 108.4287 112.5969 106.2288 110.3672 113.6515 106.8183 106.851 114.5888 105.8878 110.7989 111.4021 119.385 121.393 119.1864 110.6397 112.5161 110.5693 107.8675 107.7248 107.333 120.9796 120.4466 118.5737 120.6419 119.1125 120.244 118.4933 120.9538 120.552 118.8664 120.704 120.4294 118.9829 119.1937 121.8211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 30 30 30 31 31 31 12 12 12 13 13 13 23 23 23 11 11 11 13 13 13 23 23 23 11 11 11 12 12 12 23 23 23 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 24 24 10 10 10 25 25 25 26 26 26 12 12 19 19 12 12 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 14 15 10 16 24 8 14 15 8 14 15 8 14 15 9 16 24 9 16 24 9 16 24 17 25 26 17 25 26 17 25 26 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 18 19 18 19 18 19 27 28 29 27 28 29 27 28 29 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 1 21 1 21 1 20 1 177.3661 -56.5354 60.2044 59.5991 -170.8926 -54.7866 61.7333 -60.1664 176.744 -168.2538 69.8465 -53.2431 -52.3492 -174.2489 62.6615 63.4947 -61.6572 -178.7825 -69.0184 165.8297 48.7044 175.7689 50.617 -66.5083 148.1551 26.9454 -89.0276 -78.7984 159.9919 44.019 35.1888 -86.0209 158.0061 -36.3229 80.6797 -160.1085 83.8164 -159.1809 -39.9691 -152.1705 -35.1678 84.0439 -159.7964 -38.8532 78.7536 85.544 -153.5129 -35.9061 -42.1699 78.7732 -163.6199 165.8659 -11.9456 -66.4616 115.7269 48.5612 -129.2503 -62.7323 58.002 178.0042 60.3804 -178.8853 -58.8831 174.2215 -65.0442 54.958 -179.0505 1.0444 -1.1902 178.9047 178.8034 -0.7473 0.9876 -178.5631 0.51 -179.8253 -179.5832 0.0815 -0.1173 179.9977 179.4283 -0.4567 179.8292 0.391 0.163 -179.2752 179.9771 -0.5859 -0.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.5813191999998 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35ClFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s13;s16;s16;s18;s19;s1s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.886752 0.000000 7.775190 2.177562 0.000000 8.672265 2.174365 2.170768 0.000000 8.993439 4.231031 3.398761 2.757718 0.000000 8.099917 4.088158 2.493426 3.415102 2.179458 0.000000 7.548612 4.759443 4.058198 4.220743 2.176722 2.169268 0.000000 5.551605 2.772423 2.775178 3.577944 3.568132 2.771872 2.729166 0.000000 6.519194 2.197631 4.193833 3.358596 4.936787 5.433312 5.228677 3.515681 0.000000 6.840753 3.009674 3.803636 2.987564 2.957883 3.794813 2.945779 2.461684 2.473531 0.000000 6.799444 2.392262 2.392392 2.379702 2.385921 2.411264 2.385604 1.434804 3.095054 1.580588 0.000000 6.002270 2.947788 4.483390 3.777392 4.482735 5.046435 4.318589 2.966301 1.431550 1.572437 2.650261 0.000000 8.331830 3.654286 4.378677 2.795095 2.817167 4.404433 3.678053 3.851882 3.020657 1.555765 2.611531 2.564043 0.000000 7.438174 1.350174 1.349790 1.354541 2.965086 2.858309 3.709333 2.368593 2.977793 2.612308 1.530900 3.254196 3.145861 0.000000 7.783900 3.717208 2.828315 2.954905 1.352676 1.347886 1.354915 2.355586 4.565025 2.587195 1.538370 3.994322 3.167771 2.512741 0.000000 4.489459 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 0.74381 1.22406 0.97423 1.01002 1.08615 0.92202 1.78841 1.79790 1.80286 0.22805 0.22756 0.22720 0.74592 0.86359 0.92619 0.64231 0.85071 0.95282 1.13101 0.86116 1.03397 0.89935 1.27548 1.39824 1.25920 0.39134 0.46093 0.38465 1.13096 0.86125 1.02952 0.89596 1.39242 1.14017 1.40974 0.47790 0.30586 0.47523 1.13096 0.86126 1.02831 0.89980 1.20626 1.32936 1.40647 0.35240 0.43566 0.47876 1.13097 0.86125 1.02904 0.89908 1.18818 1.33800 1.41508 0.33559 0.43942 0.49171 1.13097 0.86124 1.03014 0.89695 1.39308 1.13268 1.41512 0.47461 0.30111 0.47935 1.13098 0.86124 1.03105 0.89636 1.38593 1.41344 1.13686 0.46292 0.49149 0.30634 1.13233 0.85931 0.94487 0.94531 1.09846 1.01380 1.34265 0.34641 0.21574 0.50773 1.13231 0.85940 0.94398 0.92360 1.20041 1.23669 1.02862 0.39411 0.40745 0.29481 1.17434 0.81392 0.71980 0.62027 0.87913 0.80236 0.93125 0.06192 -0.05817 0.18607 1.17436 0.81382 0.74118 0.56391 0.78440 0.90206 0.86749 0.00998 0.13663 0.02551 1.17437 0.81383 0.73477 0.69504 0.89564 0.95318 0.72575 0.11071 0.25650 0.00944 1.17421 0.81421 0.71937 0.62412 0.88864 0.86082 0.94107 0.14899 0.03498 0.21975 1.17463 0.81381 0.81864 0.24027 0.74122 0.72313 0.91262 0.10545 0.08233 0.08851 1.17464 0.81376 0.81997 0.21990 0.80319 0.75016 0.81916 0.10310 0.08519 0.08841 1.17429 0.81383 0.75638 0.36056 0.87472 0.87013 0.88627 -0.09720 -0.11188 -0.09116 1.17420 0.81432 0.72347 0.69331 0.92891 0.87818 0.92143 0.22999 0.13659 0.22104 1.17432 0.81400 0.74970 0.54374 0.89448 0.87481 0.87804 0.12418 0.24061 0.18396 1.17434 0.81388 0.75837 0.52471 0.90012 0.84395 0.89102 0.09022 0.11417 0.20704 1.17433 0.81405 0.75110 0.50270 0.90612 0.85351 0.87805 0.11824 0.05271 0.15510 1.17433 0.81402 0.74986 0.51685 0.89160 0.87930 0.86800 0.01020 0.22577 0.10503 1.17436 0.81398 0.75275 0.61776 0.81316 0.87045 0.91990 0.00803 0.09223 0.11749 0.51259 0.22951 0.52370 0.21856 0.51860 0.21539 0.51973 0.24540 0.51478 0.26344 0.51916 0.26261 0.51329 0.25252 0.48836 0.13932 0.49927 0.15572 0.52079 0.23971 0.51919 0.18287 0.51692 0.23523 0.51759 0.23247 -2.3121 -2.7433 -0.8064 3.6772 -149.1618 -122.3562 -135.5469 3.6286 -2.1012 5.0699 -13.4735 13.3320 0.1414 3.6286 -2.1012 5.0699 -172.0982 -7.1735 12.7250 -48.6966 -26.3151 -1.4879 -32.1705 -5.9616 8.4207 16.7871 -6405.7790 -1751.6864 -1107.2621 -265.7449 27.0029 -179.1105 -26.9650 25.4824 2.7719 -1308.4760 -1163.0621 -468.4633 42.5519 10.0837 -60.0758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.5813191999998 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35ClFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s13;s16;s16;s18;s19;s1s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.939343 0.000000 8.516299 2.238487 0.000000 8.743621 2.273695 2.266424 0.000000 9.546515 4.235847 2.770339 2.967012 0.000000 8.335864 4.133862 2.713719 4.106542 2.266610 0.000000 8.358020 4.917083 4.117056 4.350729 2.263448 2.252055 0.000000 5.908687 2.724731 3.096329 3.703530 3.687457 2.661476 3.043306 0.000000 6.772576 2.782779 4.457353 2.946222 5.062780 5.632046 5.227848 3.725034 0.000000 7.008789 3.335073 3.864903 2.982648 3.294112 3.779457 2.774926 2.411460 2.531296 0.000000 7.101923 2.475321 2.467452 2.500596 2.522972 2.471101 2.476355 1.446457 3.181940 1.568717 0.000000 6.165424 3.315363 4.660699 3.512357 4.739031 5.075794 4.292325 3.026111 1.463850 1.573626 2.665874 0.000000 8.472256 4.266294 4.427869 2.997787 3.130822 4.461124 3.102587 3.836087 3.112191 1.562618 2.641492 2.564534 0.000000 7.723253 1.395116 1.425866 1.407713 2.852350 3.141950 3.802028 2.470001 3.050528 2.670879 1.577752 3.278828 3.345036 0.000000 8.262539 3.763421 2.711930 3.237080 1.409737 1.413247 1.408713 2.434688 4.635792 2.582736 1.586449 4.034056 3.061508 2.561587 0.000000 4.639867 3.593045 5.192033 4.577683 5.676291 5.414094 4.900110 2.886393 2.416399 2.629596 3.261237 1.525954 3.953770 3.948224 4.683047 0.000000 8.836349 5.679794 5.925841 4.522886 4.308778 5.550189 3.707089 4.880675 4.064424 2.576406 3.924549 3.249950 1.545390 4.846771 4.174735 4.503505 0.000000 4.106825 4.814475 6.145407 5.728910 6.270450 5.772619 4.985913 3.358513 3.730915 3.256783 3.977280 2.540219 4.556566 5.011218 5.124678 1.415692 4.738748 0.000000 4.111770 3.310792 5.266248 4.863654 6.389412 5.938350 5.900584 3.325773 2.730035 3.695521 3.898687 2.563649 5.022352 4.138570 5.423405 1.413197 5.771151 2.439785 0.000000 2.795968 5.607266 7.010050 6.872343 7.395710 6.556529 6.018585 4.103743 4.861314 4.573887 5.040410 3.848141 5.942413 6.002536 6.148827 2.460458 6.122467 1.411548 2.831623 0.000000 2.798021 4.373131 6.248611 6.163888 7.499180 6.706113 6.802905 4.077447 4.134515 4.898124 4.978776 3.861645 6.309291 5.290373 6.403375 2.455042 6.958058 2.823651 1.412547 2.459920 0.000000 1.827776 5.397873 7.031886 7.032463 7.924542 6.966679 6.831272 4.394238 4.995869 5.230628 5.442937 4.337694 6.672615 6.095881 6.699688 2.812092 7.083239 2.423097 2.427691 1.408050 1.406949 0.000000 6.724240 4.171362 4.558114 4.017651 3.675138 3.796719 2.393192 2.475503 3.429580 1.106937 2.102761 2.150671 2.166870 3.531127 2.720624 2.756950 2.606997 2.864924 4.002227 4.135106 4.996975 5.026098 0.000000 6.561480 4.389355 5.637615 4.272771 5.322710 5.865899 4.702514 3.969102 2.108234 2.128383 3.544972 1.112698 2.608197 4.256771 4.709392 2.138172 2.748766 2.723627 3.304976 4.076226 4.486267 4.769891 2.431148 0.000000 9.211646 4.522858 4.120144 2.952912 2.261897 3.965465 2.657893 4.046553 3.960845 2.216515 2.717402 3.511435 1.101633 3.344019 2.572338 4.812738 2.158539 5.383093 5.815335 6.723389 7.077410 7.444273 2.698305 3.686497 0.000000 8.827107 4.119740 4.499205 2.599188 3.624543 5.131537 4.089396 4.391405 2.692359 2.207585 3.141741 2.684023 1.108013 3.343296 3.777720 4.196311 2.187220 5.043624 5.075683 6.424937 6.449770 7.001543 3.068660 2.725552 1.750549 0.000000 8.794265 6.135785 6.186832 5.137927 4.318584 5.302791 3.208804 4.842173 4.809065 2.854177 4.054931 3.757821 2.194153 5.234909 4.026832 4.773896 1.105361 4.728313 6.119124 6.030805 7.181645 7.121252 2.461917 3.328913 2.506246 3.106185 0.000000 8.336801 5.872955 6.496379 4.993669 5.220864 6.261625 4.489680 5.140761 3.825368 2.845249 4.374904 2.965747 2.217833 5.274491 4.923536 4.107163 1.105489 4.271374 5.390562 5.631267 6.526459 6.604991 2.838130 2.139916 3.101270 2.595549 1.787111 0.000000 9.908874 6.417385 6.513963 4.947127 4.693133 6.247652 4.409469 5.853701 4.771028 3.536347 4.766973 4.184777 2.192566 5.510157 4.854839 5.523019 1.104440 5.813727 6.741380 7.199510 7.972834 8.147594 3.671645 3.638727 2.494952 2.501904 1.784642 1.780280 0.000000 6.189916 2.836548 2.802893 4.013730 3.820602 2.321404 3.420336 0.994185 4.474387 3.308990 2.030417 3.955686 4.623772 2.643703 2.624314 3.742054 5.750000 4.200544 3.921076 4.745236 4.499010 4.858823 3.396500 4.938589 4.668849 5.139924 5.676797 6.086475 6.677273 0.000000 7.736807 3.255314 4.602551 2.688834 4.906687 5.869075 5.323721 4.327582 0.989204 2.723904 3.481641 2.026888 2.766854 3.235299 4.743410 3.284398 3.719604 4.498048 3.717514 5.718134 5.119973 5.948672 3.711193 2.350965 3.578413 2.043934 4.615525 3.565066 4.232825 5.065040 0.000000 4.959011 5.405680 6.465089 5.943476 6.105212 5.769728 4.581559 3.690248 4.134958 3.134417 4.096937 2.747547 4.220341 5.337088 5.001696 2.187077 4.097025 1.097490 3.439830 2.163064 3.921022 3.412968 2.467313 2.616103 5.025672 4.860287 3.925332 3.628366 5.164448 4.590086 4.726842 0.000000 4.975645 2.716863 4.880955 4.339606 6.306260 6.053478 6.210106 3.627874 2.332413 3.886179 3.944792 2.761572 5.053754 3.760917 5.521403 2.166118 5.988493 3.426266 1.092239 3.923759 2.177724 3.422473 4.455486 3.594680 5.800712 4.895942 6.483726 5.673247 6.864561 4.121105 3.277744 4.339413 0.000000 2.924417 6.610294 7.861314 7.791986 8.030370 7.098512 6.417752 4.840938 5.848862 5.300575 5.807443 4.725045 6.602979 6.906864 6.742617 3.454712 6.594828 2.185607 3.925316 1.093734 3.448164 2.178191 4.678713 4.811474 7.349463 7.187171 6.352942 6.091593 7.662044 5.444477 6.657935 2.499158 5.017439 0.000000 2.926137 4.684225 6.631247 6.664307 8.199096 7.341789 7.678937 4.802008 4.761235 5.790846 5.713575 4.745549 7.180378 5.788461 7.149766 3.448644 7.925984 3.917432 2.183943 3.447583 1.093831 2.175976 5.983835 5.418992 7.916120 7.227656 8.200104 7.506915 8.913987 5.062006 5.734913 5.014744 2.521217 4.346270 0.000000 0.4130042 0.1472454 0.1436212 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= 242 243 243 243 243 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 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= 67661 LenC2= 11464 LenP2D= 36695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.59D-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= 238 238 239 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1710.74258852329 -1710.74577688939 -0.003188366103 -1711.18372530091 -0.437948411516 -1711.21005644148 -0.026331140573 -1711.22387231218 -0.013815870694 -1711.22593950039 -0.002067188215 -1711.22604315357 -0.000103653176 -1711.22605535803 -0.000012204462 -1711.22608162351 -0.000026265480 -1711.22608375534 -0.000002131836 -1711.22608309578 0.000000659561 -1711.22608402939 -0.000000933610 -1711.22608404277 -0.000000013375 -1711.22608404319 -0.000000000422 -1711.22608404330 -0.000000000109 -1711.22608404330 0.000000000001 -1711.22608404 16 1.706464160781e+03 -8.630104846138e+03 2.918468366400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. -9.09664992e-01 -1.07930141e+00 -3.17249720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 9 9 9 9 9 9 8 8 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 0.040849601 0.023721241 -0.005764196 0.013345267 0.018983056 0.033305868 -0.008223140 0.054682593 0.010268355 -0.045809356 -0.022910856 0.013834715 -0.049065377 -0.018187312 -0.001524400 -0.008784431 0.051116458 0.007706685 0.018368421 -0.003892884 -0.041337303 0.014066791 -0.007301859 -0.009958320 0.011386765 -0.021809606 0.014794288 -0.000692708 -0.001880596 0.002392027 0.015132466 -0.007132471 -0.004540800 0.007792890 0.011070526 -0.001591342 0.002792205 -0.004210667 -0.003960229 0.008117196 -0.023333276 -0.019415950 0.015250296 -0.028831794 0.013778610 -0.026949018 -0.014958644 -0.000428613 0.001629946 -0.003859020 -0.000344504 0.005234759 -0.000692622 -0.006056886 0.017715077 0.013113341 0.012333745 0.010385626 -0.003987530 -0.012994973 0.001015980 0.006785407 0.008969666 -0.026949995 -0.016313779 0.001363686 0.000635952 0.003611056 -0.005429574 -0.004757576 -0.005768054 -0.015183614 -0.004065131 0.004707787 0.000105355 -0.003561119 0.002950129 0.005167037 0.003804206 -0.002233921 -0.006218743 0.005632223 -0.005571378 0.002527899 -0.004847340 -0.003417178 -0.000675001 0.001080580 0.022163341 0.002273966 -0.012090593 -0.011597236 0.009397591 -0.001603256 -0.005459043 -0.003708969 -0.005452252 -0.004234552 0.001670040 0.005297677 0.000294074 -0.003277933 0.003317366 0.004385266 0.002521816 0.054682593 0.015765232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1711.28698618510 -1711.28700152332 -0.000015338221 -1711.28700147285 0.000000050473 -1711.28700158178 -0.000000108930 -1711.28700158899 -0.000000007214 -1711.28700159077 -0.000000001779 -1711.28700159086 -0.000000000093 -1711.28700159086 0.000000000000 -1711.28700159 8 1.704429358460e+03 -8.494931276282e+03 2.852176336620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699191 -24.337458 -24.336721 -24.335709 -24.332873 -24.327512 -24.325344 -18.821051 -18.782249 -10.184834 -10.180144 -10.056378 -9.985678 -9.965445 -9.957274 -9.929675 -9.926178 -9.920892 -9.919724 -9.917869 -9.910828 -9.910262 -9.178222 -7.003906 -6.990295 -6.989971 -1.226398 -1.217196 -1.148230 -1.146334 -1.143111 -1.134542 -1.002607 -0.955579 -0.808236 -0.792317 -0.763902 -0.736779 -0.700113 -0.688681 -0.673266 -0.661681 -0.621855 -0.598463 -0.579414 -0.566806 -0.562852 -0.553607 -0.547970 -0.541438 -0.534153 -0.527976 -0.520349 -0.487732 -0.468419 -0.444070 -0.433070 -0.427064 -0.424547 -0.422090 -0.415110 -0.414007 -0.413030 -0.406184 -0.400868 -0.397212 -0.393561 -0.388120 -0.385027 -0.384180 -0.380236 -0.375619 -0.372235 -0.367018 -0.366003 -0.356141 -0.343874 -0.335836 -0.327330 -0.325782 -0.321422 -0.316197 -0.297451 -0.290178 -0.280053 -0.265421 -0.246066 -0.235460 -0.214458 -0.049471 -0.045895 -0.039958 -0.019687 -0.011899 0.002217 0.006925 0.017501 0.022669 0.038717 0.047486 0.067610 0.071592 0.083602 0.090125 0.097539 0.099152 0.121827 0.124363 0.138252 0.139723 0.145296 0.148888 0.153824 0.158191 0.168055 0.169778 0.176774 0.193894 0.196861 0.205372 0.216131 0.219625 0.230433 0.237097 0.246090 0.254434 0.262746 0.275624 0.283627 0.293385 0.299242 0.305353 0.314408 0.318031 0.324854 0.337253 0.342374 0.346060 0.348469 0.356048 0.362499 0.373061 0.381676 0.397170 0.400129 0.401821 0.407052 0.424174 0.429470 0.437691 0.450909 0.454093 0.463963 0.471058 0.483948 0.502625 0.512700 0.522518 0.534147 0.566359 0.583622 0.609526 0.617229 0.631070 0.640664 0.669499 0.683580 0.688688 0.693865 0.701802 0.705262 0.730881 0.739840 0.748856 0.768265 0.778997 0.787761 0.807038 0.815829 0.834832 0.846738 0.861489 0.868236 0.881908 0.894564 0.915596 0.925071 0.935081 0.950531 0.954504 0.967989 0.979412 0.986148 0.998696 1.010679 1.030741 1.040937 1.054508 1.059885 1.066801 1.084305 1.091685 1.103654 1.119862 1.129997 1.141966 1.167678 1.172250 1.178887 1.203804 1.214233 1.231042 1.247186 1.260101 1.308474 1.330990 1.356666 1.397402 1.433229 1.470640 1.687835 1.798493 1.846442 1.884876 1.901887 1.919799 2.122771 2.235730 5.878755 5.909698 5.914350 8.807539 22.214424 22.311131 22.349400 22.477471 22.527840 22.564514 22.570391 22.611423 22.651275 22.652547 22.677436 22.701203 22.776296 41.490479 41.546919 52.906781 52.915384 52.930918 52.944106 53.005775 53.063344 217.708610 137.016903 37.166086 37.166203 37.166314 37.166245 37.165877 37.166335 29.116428 29.117450 15.964582 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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 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 1.22403 0.97453 1.01049 1.08675 0.92815 1.78643 1.79858 1.80260 0.22873 0.22804 0.22743 0.71390 0.86580 0.92017 0.66069 0.90215 0.96375 1.13104 0.86119 1.03349 0.91155 1.23215 1.38965 1.28750 0.38379 0.47577 0.41321 1.13104 0.86121 1.03199 0.91083 1.30833 1.18296 1.41617 0.44166 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0.40710 0.86153 0.82430 0.90617 -0.07608 0.02426 -0.19076 1.17424 0.81435 0.72391 0.69494 0.92186 0.88255 0.90223 0.23008 0.16185 0.19613 1.17436 0.81403 0.74968 0.55926 0.88384 0.83205 0.90312 0.11724 0.23825 0.13246 1.17438 0.81400 0.75399 0.56668 0.88265 0.79968 0.93136 0.07151 0.15129 0.21924 1.17437 0.81409 0.75253 0.52100 0.88936 0.81790 0.91147 0.07854 0.12377 0.13543 1.17438 0.81407 0.75217 0.52581 0.88784 0.83464 0.89562 0.06100 0.22152 0.04740 1.17452 0.81399 0.75085 0.65217 0.76226 0.83307 0.93350 0.02121 0.14847 0.02094 0.50913 0.23501 0.51482 0.27435 0.51499 0.23294 0.51590 0.28891 0.50956 0.26079 0.51226 0.27191 0.50959 0.25764 0.47464 0.14406 0.48662 0.16386 0.51609 0.26125 0.51046 0.20551 0.51202 0.23503 0.51184 0.23467 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 F F F F F F O O 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 -0.066017 -0.119318 -0.152810 -0.147318 -0.140870 -0.149783 -0.142054 -0.398726 -0.448793 -0.087832 -0.016457 -0.256483 -0.409473 0.351292 0.363386 0.500218 -0.702132 -0.404292 -0.364779 -0.218455 -0.214445 -0.110977 0.255858 0.210827 0.252068 0.195190 0.229655 0.215825 0.232768 0.381298 0.349513 0.222656 0.284023 0.252949 0.253487 0.00000 -7.60664111e-01 -1.24311897e+00 -3.58434823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9334 -3.1597 -0.9111 3.8147 -153.8861 -124.2618 -134.7047 5.1360 -1.5392 2.3926 -16.2686 13.3557 2.9128 5.1360 -1.5392 2.3926 -184.3727 0.7404 11.1779 -52.3368 -25.0905 8.1047 -22.4338 -2.7327 3.6274 16.3331 -7129.0330 -1613.9158 -1272.8294 -207.5195 -38.2760 -144.3060 -70.0284 -79.8708 -38.5566 -1395.9035 -1264.3469 -482.1196 28.4025 -22.3532 -39.3184 0 -1711.2870016 6.902E-9 6.351E-6 -12.0952728,9.9296582,2.1656146,3.8185194,-1.1443843,1.7788226 C01 [X(C13H13Cl1F6O2)] -0.7606641 -1.243119 -0.3584348 @ -0.000002181 0.000006442 0.000000805 -0.000009406 -0.000001536 -0.000007916 -0.000017218 0.000014230 -0.000008369 -0.000004811 0.000005259 -0.000001146 0.000010898 -0.000002356 -0.000001256 0.000001893 0.000000525 -0.000007405 0.000005250 -0.000007597 -0.000004425 -0.000008726 0.000002951 -0.000014403 0.000004656 -0.000000738 0.000002784 0.000000933 0.000001191 0.000010499 -0.000000106 0.000001421 0.000015250 0.000003550 0.000005912 -0.000006488 -0.000002975 -0.000011971 -0.000001615 0.000020168 -0.000019223 -0.000008930 -0.000017788 -0.000013244 -0.000002595 -0.000002509 0.000004880 0.000005002 0.000000425 -0.000002445 0.000005359 0.000003568 0.000000442 0.000001622 -0.000000157 0.000003372 -0.000001457 -0.000001793 0.000001828 0.000001484 -0.000001862 0.000005346 -0.000000997 -0.000001098 0.000006437 0.000002672 0.000001793 -0.000002100 0.000002843 0.000001925 0.000004218 0.000003722 -0.000001200 0.000000728 0.000001500 0.000010454 -0.000004062 -0.000003075 0.000007103 -0.000005211 0.000001409 0.000004705 -0.000008270 0.000006483 0.000003562 -0.000003312 0.000004222 -0.000001271 -0.000001670 -0.000001052 -0.000005813 0.000003444 -0.000001217 0.000002425 -0.000000003 0.000003654 -0.000002915 0.000006089 0.000000605 0.000001262 0.000001003 0.000002961 -0.000002743 0.000008020 -0.000000530 337.5813191999998 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35ClFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s13;s16;s16;s18;s19;s1s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000036961 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H13ClF6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.5813191999998 0 1 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35ClFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s13;s16;s16;s18;s19;s1s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9300.inp" -scrdir="/scratch/" chk=000036961-Freq.chk nprocshared=4 mem=3GB #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 000036961 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 19 19 19 19 19 19 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000081 0.108696 0.028323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330331e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2227.0386207284 254 592 254 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 337.5813191999998 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35ClFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s13;s16;s16;s18;s19;s1s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.939343 0.000000 8.516298 2.238488 0.000000 8.743621 2.273695 2.266423 0.000000 9.546515 4.235847 2.770339 2.967011 0.000000 8.335864 4.133862 2.713719 4.106542 2.266610 0.000000 8.358020 4.917084 4.117056 4.350729 2.263448 2.252056 0.000000 5.908687 2.724732 3.096329 3.703530 3.687457 2.661476 3.043306 0.000000 6.772576 2.782778 4.457352 2.946223 5.062780 5.632046 5.227849 3.725035 0.000000 7.008788 3.335073 3.864902 2.982648 3.294111 3.779458 2.774927 2.411460 2.531296 0.000000 7.101923 2.475320 2.467451 2.500595 2.522971 2.471101 2.476356 1.446457 3.181940 1.568717 0.000000 6.165423 3.315364 4.660699 3.512358 4.739031 5.075795 4.292325 3.026111 1.463850 1.573625 2.665874 0.000000 8.472255 4.266294 4.427869 2.997787 3.130821 4.461124 3.102587 3.836087 3.112191 1.562618 2.641492 2.564533 0.000000 7.723253 1.395116 1.425866 1.407713 2.852350 3.141950 3.802028 2.470001 3.050529 2.670880 1.577752 3.278829 3.345036 0.000000 8.262539 3.763421 2.711930 3.237080 1.409737 1.413247 1.408713 2.434688 4.635793 2.582737 1.586450 4.034056 3.061509 2.561588 0.000000 4.639866 3.593045 5.192033 4.577684 5.676291 5.414094 4.900111 2.886393 2.416400 2.629596 3.261238 1.525954 3.953770 3.948224 4.683047 0.000000 8.836349 5.679794 5.925841 4.522886 4.308777 5.550189 3.707089 4.880675 4.064424 2.576406 3.924549 3.249950 1.545390 4.846771 4.174735 4.503505 0.000000 4.106825 4.814474 6.145407 5.728910 6.270450 5.772619 4.985914 3.358513 3.730916 3.256783 3.977281 2.540219 4.556565 5.011218 5.124678 1.415691 4.738748 0.000000 4.111770 3.310792 5.266248 4.863654 6.389411 5.938350 5.900585 3.325773 2.730035 3.695520 3.898687 2.563649 5.022351 4.138570 5.423405 1.413197 5.771151 2.439785 0.000000 2.795967 5.607265 7.010049 6.872343 7.395709 6.556529 6.018585 4.103742 4.861315 4.573886 5.040410 3.848140 5.942412 6.002536 6.148827 2.460457 6.122467 1.411548 2.831622 0.000000 2.798020 4.373131 6.248611 6.163889 7.499179 6.706113 6.802906 4.077447 4.134515 4.898124 4.978776 3.861645 6.309291 5.290374 6.403375 2.455041 6.958058 2.823650 1.412547 2.459919 0.000000 1.827776 5.397872 7.031885 7.032463 7.924541 6.966679 6.831273 4.394238 4.995870 5.230628 5.442937 4.337694 6.672614 6.095881 6.699688 2.812092 7.083239 2.423097 2.427691 1.408050 1.406948 0.000000 6.724240 4.171362 4.558113 4.017651 3.675138 3.796719 2.393192 2.475503 3.429581 1.106937 2.102761 2.150671 2.166870 3.531128 2.720624 2.756950 2.606997 2.864924 4.002227 4.135106 4.996975 5.026098 0.000000 6.561480 4.389355 5.637614 4.272771 5.322710 5.865899 4.702514 3.969102 2.108234 2.128383 3.544973 1.112698 2.608197 4.256771 4.709393 2.138172 2.748766 2.723627 3.304976 4.076226 4.486267 4.769891 2.431148 0.000000 9.211646 4.522858 4.120143 2.952912 2.261896 3.965465 2.657893 4.046553 3.960846 2.216516 2.717403 3.511436 1.101633 3.344020 2.572338 4.812738 2.158540 5.383093 5.815335 6.723389 7.077410 7.444274 2.698305 3.686497 0.000000 8.827106 4.119740 4.499204 2.599188 3.624542 5.131537 4.089396 4.391405 2.692358 2.207584 3.141740 2.684022 1.108013 3.343295 3.777720 4.196311 2.187221 5.043624 5.075683 6.424936 6.449769 7.001542 3.068661 2.725552 1.750550 0.000000 8.794265 6.135786 6.186831 5.137927 4.318584 5.302791 3.208804 4.842172 4.809066 2.854177 4.054931 3.757821 2.194153 5.234909 4.026833 4.773896 1.105360 4.728313 6.119123 6.030805 7.181644 7.121252 2.461917 3.328913 2.506246 3.106186 0.000000 8.336801 5.872955 6.496379 4.993669 5.220864 6.261626 4.489681 5.140761 3.825368 2.845249 4.374905 2.965747 2.217833 5.274491 4.923537 4.107163 1.105490 4.271374 5.390562 5.631267 6.526459 6.604991 2.838131 2.139916 3.101271 2.595549 1.787111 0.000000 9.908873 6.417385 6.513962 4.947126 4.693133 6.247652 4.409469 5.853700 4.771028 3.536347 4.766973 4.184776 2.192566 5.510157 4.854839 5.523018 1.104440 5.813726 6.741379 7.199510 7.972833 8.147594 3.671645 3.638726 2.494952 2.501904 1.784641 1.780279 0.000000 6.189915 2.836549 2.802893 4.013731 3.820603 2.321405 3.420337 0.994185 4.474387 3.308990 2.030418 3.955686 4.623772 2.643704 2.624314 3.742054 5.750000 4.200544 3.921076 4.745235 4.499010 4.858822 3.396500 4.938589 4.668849 5.139924 5.676797 6.086476 6.677273 0.000000 7.736807 3.255313 4.602551 2.688834 4.906686 5.869075 5.323721 4.327581 0.989204 2.723903 3.481641 2.026888 2.766853 3.235299 4.743410 3.284399 3.719604 4.498048 3.717514 5.718134 5.119973 5.948672 3.711193 2.350965 3.578412 2.043933 4.615525 3.565066 4.232824 5.065040 0.000000 4.959010 5.405680 6.465089 5.943476 6.105212 5.769728 4.581559 3.690248 4.134959 3.134417 4.096938 2.747547 4.220341 5.337089 5.001696 2.187076 4.097026 1.097489 3.439830 2.163063 3.921021 3.412967 2.467314 2.616103 5.025673 4.860287 3.925332 3.628366 5.164448 4.590086 4.726841 0.000000 4.975645 2.716862 4.880955 4.339606 6.306259 6.053477 6.210106 3.627874 2.332414 3.886178 3.944792 2.761572 5.053754 3.760917 5.521403 2.166118 5.988493 3.426266 1.092239 3.923758 2.177724 3.422473 4.455485 3.594680 5.800712 4.895941 6.483726 5.673247 6.864560 4.121104 3.277745 4.339412 0.000000 2.924417 6.610294 7.861314 7.791987 8.030370 7.098513 6.417752 4.840939 5.848863 5.300575 5.807444 4.725045 6.602979 6.906865 6.742618 3.454712 6.594828 2.185608 3.925317 1.093735 3.448164 2.178192 4.678713 4.811474 7.349464 7.187171 6.352943 6.091593 7.662044 5.444478 6.657936 2.499158 5.017439 0.000000 2.926137 4.684225 6.631246 6.664307 8.199095 7.341789 7.678937 4.802007 4.761235 5.790846 5.713575 4.745549 7.180377 5.788462 7.149766 3.448644 7.925983 3.917432 2.183943 3.447583 1.093831 2.175975 5.983834 5.418992 7.916121 7.227655 8.200103 7.506915 8.913986 5.062006 5.734913 5.014743 2.521217 4.346270 0.000000 C13H13ClF6O2 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 0 337.5813191999998 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35ClFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s13;s16;s16;s18;s19;s1s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4130042 0.1472454 0.1436212 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= 67661 LenC2= 11464 LenP2D= 36695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.59D-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= 238 239 239 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1710.81099530595 -1710.71827554423 0.092719761725 -1711.23894318091 -0.520667636683 -1711.27045367943 -0.031510498519 -1711.28497313337 -0.014519453943 -1711.28668558618 -0.001712452810 -1711.28687815890 -0.000192572719 -1711.28689582657 -0.000017667672 -1711.28687858236 0.000017244217 -1711.28688041793 -0.000001835574 -1711.28687993232 0.000000485612 -1711.28688081417 -0.000000881852 -1711.28688085025 -0.000000036082 -1711.28688085108 -0.000000000826 -1711.28688085120 -0.000000000120 -1711.28688085115 0.000000000049 -1711.28688085 16 1.704430202294e+03 -8.494932435270e+03 2.852176731396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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. 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.66D+02 7.00D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 5.83D+01 8.00D-01. 105 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.95D-01 1.06D-01. 105 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 5.41D-04 3.51D-03. 85 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.11D-07 2.36D-05. 13 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.29D-11 2.77D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 4.13D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.903 28.309 139.912 16.755 -9.606 131.862 320.610 56.979 241.518 42.675 -33.980 252.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4815.200S Thu May 4 20:07:24 2017 -100.69919 -24.33747 -24.33671 -24.33570 -24.33285 -24.32750 -24.32535 -18.82103 -18.78222 -10.18484 -10.18014 -10.05638 -9.98567 -9.96543 -9.95729 -9.92968 -9.92615 -9.92088 -9.91971 -9.91785 -9.91080 -9.91027 -9.17822 -7.00391 -6.99030 -6.98997 -1.22640 -1.21719 -1.14823 -1.14633 -1.14311 -1.13454 -1.00261 -0.95557 -0.80822 -0.79233 -0.76389 -0.73679 -0.70011 -0.68867 -0.67327 -0.66169 -0.62186 -0.59846 -0.57942 -0.56680 -0.56285 -0.55361 -0.54797 -0.54144 -0.53415 -0.52798 -0.52035 -0.48773 -0.46840 -0.44407 -0.43307 -0.42706 -0.42455 -0.42209 -0.41511 -0.41400 -0.41303 -0.40618 -0.40087 -0.39721 -0.39356 -0.38812 -0.38503 -0.38418 -0.38023 -0.37562 -0.37223 -0.36702 -0.36600 -0.35614 -0.34387 -0.33584 -0.32733 -0.32578 -0.32142 -0.31619 -0.29744 -0.29017 -0.28005 -0.26542 -0.24605 -0.23545 -0.21445 -0.04945 -0.04589 -0.03996 -0.01969 -0.01189 0.00221 0.00693 0.01750 0.02268 0.03872 0.04749 0.06762 0.07160 0.08360 0.09013 0.09755 0.09916 0.12182 0.12437 0.13826 0.13972 0.14530 0.14889 0.15382 0.15820 0.16806 0.16979 0.17678 0.19391 0.19687 0.20539 0.21615 0.21965 0.23044 0.23711 0.24611 0.25444 0.26277 0.27565 0.28364 0.29340 0.29927 0.30544 0.31453 0.31812 0.32489 0.33734 0.34238 0.34613 0.34851 0.35609 0.36251 0.37314 0.38173 0.39722 0.40017 0.40186 0.40712 0.42420 0.42947 0.43770 0.45094 0.45414 0.46401 0.47110 0.48398 0.50265 0.51273 0.52254 0.53414 0.56638 0.58366 0.60956 0.61724 0.63111 0.64069 0.66951 0.68358 0.68868 0.69388 0.70181 0.70526 0.73088 0.73987 0.74884 0.76826 0.77900 0.78778 0.80703 0.81585 0.83483 0.84677 0.86148 0.86822 0.88191 0.89456 0.91559 0.92505 0.93509 0.95053 0.95450 0.96798 0.97941 0.98617 0.99868 1.01068 1.03076 1.04095 1.05453 1.05990 1.06680 1.08431 1.09167 1.10370 1.11986 1.13000 1.14198 1.16769 1.17224 1.17891 1.20380 1.21422 1.23102 1.24717 1.26008 1.30846 1.33103 1.35668 1.39735 1.43324 1.47064 1.68783 1.79851 1.84648 1.88489 1.90192 1.91980 2.12281 2.23574 5.87875 5.90975 5.91437 8.80755 22.21443 22.31115 22.34940 22.47747 22.52785 22.56452 22.57039 22.61143 22.65127 22.65254 22.67745 22.70122 22.77631 41.49050 41.54694 52.90679 52.91538 52.93093 52.94411 53.00578 53.06335 217.70861 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 F F F F F F O O 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 -0.066030 -0.119435 -0.152815 -0.147409 -0.140823 -0.149787 -0.142084 -0.398857 -0.448996 -0.087254 -0.016649 -0.256332 -0.409751 0.351624 0.363329 0.500447 -0.702124 -0.404213 -0.364934 -0.218459 -0.214464 -0.110997 0.255726 0.210863 0.252113 0.195205 0.229653 0.215838 0.232774 0.381269 0.349495 0.222643 0.284035 0.252926 0.253473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl F F F F F F O O C C C C C C C C C C C C C -0.066030 -0.119435 -0.152815 -0.147409 -0.140823 -0.149787 -0.142084 -0.017588 -0.099501 0.168473 -0.016649 -0.045469 0.037567 0.351624 0.363329 0.500447 -0.023859 -0.181570 -0.080899 0.034467 0.039009 -0.110997 0.00000 8.37476477e-01 1.24469280e+00 -5.11870685e-02 1.98903265e+02 2.83092639e+01 1.39912126e+02 1.67554541e+01 -9.60558921e+00 1.31862237e+02 -10.3119 -7.4455 -2.9271 -0.0018 -0.0004 0.0008 18.7452 35.1786 42.9716 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 18.4359 35.1575 42.7813 50.3007 69.2716 82.2816 100.7486 120.6211 143.8009 155.3570 175.6555 178.3777 194.1593 210.1441 249.1102 254.8486 266.8839 280.1029 288.2490 292.6810 302.0889 306.5649 312.8029 316.5469 344.0326 377.1906 405.3877 411.6434 433.8915 458.1562 465.2553 468.8186 491.1241 498.8723 556.1079 575.7666 605.6597 624.8856 651.1615 655.9991 699.3692 713.2240 768.7219 801.3261 824.8619 840.2865 871.8984 877.7427 930.7214 946.7010 969.8242 980.4355 988.4674 1001.3687 1007.5630 1019.5460 1023.1799 1055.6564 1072.3612 1075.8974 1094.6931 1109.6428 1115.0101 1126.7429 1135.6951 1135.8366 1149.4706 1184.7539 1226.4142 1246.1740 1287.6540 1293.8559 1300.6071 1316.8530 1331.7454 1362.3470 1379.2129 1391.4301 1398.0712 1398.9166 1477.7885 1479.9418 1482.0222 1494.7622 1592.2216 1605.5514 2939.4343 2982.1768 2992.1682 3023.1996 3065.4653 3085.4183 3093.7765 3117.6810 3161.5957 3169.4553 3188.1890 3525.9469 3579.0775 7.5615 12.8036 3.6964 3.2192 12.1123 4.4138 11.5324 8.3074 9.0647 7.0123 9.2169 10.1252 2.2934 1.9663 6.6419 10.2602 1.7664 2.9850 7.2680 4.6431 5.6677 2.8474 3.0674 5.6904 3.4612 1.6598 3.8466 3.8658 8.3987 15.8275 7.2420 6.4151 12.8492 3.9119 5.1575 6.9771 10.0131 7.1338 5.0968 8.8605 4.2916 3.8256 1.7313 1.7895 1.5552 1.7179 2.9419 6.4112 2.1205 1.4049 4.6908 1.6714 4.5426 4.2018 2.9367 8.0202 3.9629 4.0011 2.7265 5.1137 6.2312 1.4830 3.5799 3.3196 2.5620 2.2002 2.4178 1.1372 1.6018 1.2533 1.2617 1.2652 1.3061 1.3816 1.3021 1.7408 2.9490 2.4572 1.4114 1.5147 1.1254 2.0908 1.0514 1.0902 7.5727 6.2354 1.0823 1.0364 1.0711 1.0820 1.0957 1.0993 1.0940 1.0897 1.0902 1.0949 1.0955 1.0659 1.0660 0.0015 0.0093 0.0040 0.0048 0.0342 0.0176 0.0690 0.0712 0.1104 0.0997 0.1676 0.1898 0.0509 0.0512 0.2428 0.3926 0.0741 0.1380 0.3558 0.2343 0.3047 0.1577 0.1768 0.3359 0.2414 0.1391 0.3724 0.3859 0.9316 1.9574 0.9236 0.8307 1.8260 0.5736 0.9397 1.3628 2.1641 1.6412 1.2733 2.2466 1.2368 1.1466 0.6028 0.6770 0.6234 0.7147 1.3177 2.9102 1.0822 0.7418 2.5995 0.9466 2.6151 2.4824 1.7565 4.9119 2.4444 2.6271 1.8473 3.4876 4.3995 1.0758 2.6223 2.4831 1.9469 1.6724 1.8822 0.9405 1.4195 1.1468 1.2326 1.2479 1.3017 1.4116 1.3606 1.9036 3.3052 2.8029 1.6254 1.7465 1.4481 2.6980 1.3606 1.4352 11.3112 9.4703 5.5094 5.4307 5.6498 5.8268 6.0663 6.1661 6.1692 6.2408 6.4207 6.4804 6.5609 7.8079 8.0454 0.4148 0.0657 0.6234 0.1185 0.1568 0.7567 0.1187 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