Gaussian 09 GINC-KIMIK2070 CBGUSER 000150570 EM64L-G09RevD.01 2-Sep-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 292.2074999999998 0 1 AuxInfo=1/0/N:20,21,22,23,17,18,16,19,10,15,9,11,8,13,7,14,12,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:41O1O1NNNN2C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s4;s5s9;;s1s3s11;s6s11;s2s5s8;s3;s8;s15s16;s11;s13;s4;s4;s18;s19s22;s9;s9;s10;s10;s5;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27003.inp" -scrdir="/scratch/" chk=000150570.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 000150570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 11 13 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 12 14 7 12 15 9 20 21 10 14 28 7 13 8 14 16 10 24 25 26 27 12 13 18 19 17 29 17 30 31 22 32 23 33 34 35 36 37 38 39 23 40 41 1.2286 1.2303 1.4062 1.4053 1.3911 1.4572 1.4643 1.4642 1.4453 1.3836 1.015 1.2987 1.4003 1.5 1.4666 1.3391 1.5216 1.0976 1.0976 1.0937 1.0966 1.4786 1.3965 1.3997 1.3998 1.3367 1.0845 1.4363 1.0854 1.0838 1.3941 1.0864 1.3957 1.0856 1.0957 1.096 1.0957 1.0969 1.0963 1.0941 1.3929 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 12 9 9 20 10 10 14 7 3 3 6 7 7 14 4 4 4 10 10 24 5 5 5 9 9 26 12 12 13 1 1 3 6 6 11 2 2 5 3 3 17 8 8 17 15 15 16 11 11 22 13 13 23 4 4 4 34 34 35 4 4 4 37 37 38 18 18 23 19 19 22 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 12 15 15 20 21 21 14 28 28 13 6 8 8 14 16 16 10 24 25 24 25 25 9 26 27 26 27 27 13 18 18 3 11 11 11 19 19 5 8 8 17 29 29 17 30 30 16 31 31 22 32 32 23 33 33 34 35 36 35 36 36 37 38 39 38 39 39 23 40 40 22 41 41 121.396 120.3514 118.2526 110.649 110.6569 110.2479 123.0814 116.6925 120.2055 118.756 123.5518 116.8776 119.5705 123.355 119.6633 116.9818 110.3413 111.553 109.4648 109.3788 108.821 107.1943 111.2333 108.4795 108.2644 113.7995 108.5918 106.2247 118.7678 120.4935 120.7387 125.7825 118.9853 115.2322 122.2962 118.833 118.8709 126.1179 120.947 112.9349 122.2935 117.5014 120.2052 120.7638 122.7592 116.4758 120.0505 121.2589 118.6906 119.7509 121.3859 118.8632 120.6327 120.3471 119.0199 110.5405 112.172 110.5786 108.3991 106.5111 108.441 110.4163 112.4216 112.1242 107.3825 104.8799 109.2423 120.0104 119.9967 119.9929 119.9964 119.9659 120.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 12 15 15 7 7 15 15 7 7 12 12 20 20 20 21 21 21 9 9 9 21 21 21 9 9 9 20 20 20 14 14 14 28 28 28 10 10 28 28 13 13 7 7 3 3 6 6 7 7 16 16 7 7 14 14 4 4 4 24 24 24 25 25 25 13 13 18 18 12 12 18 18 12 12 13 13 6 6 11 11 3 3 29 29 8 8 30 30 11 11 32 32 13 13 33 33 18 18 40 40 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 7 7 7 7 12 12 12 12 15 15 15 15 9 9 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 10 10 14 14 14 14 7 7 13 13 8 8 8 8 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 23 6 8 6 8 1 11 1 11 17 29 17 29 10 24 25 10 24 25 34 35 36 34 35 36 37 38 39 37 38 39 9 26 27 9 26 27 2 8 2 8 3 8 11 19 14 16 14 16 2 5 2 5 17 30 17 30 5 26 27 5 26 27 5 26 27 1 3 1 3 6 19 6 19 22 32 22 32 23 33 23 33 16 31 16 31 15 31 15 31 23 40 23 40 22 41 22 41 19 41 19 41 -0.0188 -179.996 179.9924 0.0152 179.9812 0.0471 -0.0297 -179.9639 -0.0058 179.9902 -179.995 0.0011 -178.3901 59.8127 -58.6575 59.1079 -62.6893 178.8405 58.8984 -62.211 176.5994 -178.3613 60.5293 -60.6603 170.7379 50.8419 -72.7036 48.0022 -71.8938 164.5607 90.0009 -144.1033 -29.236 -91.6493 34.2466 149.1139 0.0069 179.879 -178.2872 1.585 -0.0211 179.9555 0.0291 -179.9555 179.9739 -0.0215 -0.0043 -179.9997 -150.1151 30.0053 29.8804 -149.9992 0.0179 -179.5537 -179.9778 0.4506 58.784 -64.1053 177.8252 -178.1417 58.969 -59.1006 -61.3368 175.7739 57.7044 -179.9771 -0.0382 -0.0047 179.9342 0.0016 179.9863 -179.9707 0.0139 -179.9766 0.0187 -0.0047 179.9906 179.9746 0.1419 -0.0106 -179.8433 0.0013 179.9633 -179.9946 -0.0327 -0.0079 -179.9708 179.5896 -0.3733 -0.0081 179.9882 179.9965 -0.0072 -0.002 -179.9496 179.8329 -0.1147 0.0114 179.959 -179.9849 -0.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13383 LenP2D= 42498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.06D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00482 0.00600 0.00807 0.00861 0.01016 0.01325 0.01443 0.01615 0.01644 0.01781 0.01812 0.01833 0.02004 0.02069 0.02100 0.02105 0.02123 0.02130 0.02164 0.02165 0.02177 0.02245 0.02274 0.02323 0.02415 0.02577 0.04044 0.04391 0.04567 0.05006 0.05507 0.05647 0.06496 0.07077 0.07094 0.07494 0.07496 0.09410 0.09590 0.12769 0.13370 0.13958 0.15274 0.15727 0.15922 0.15999 0.16000 0.16000 0.16002 0.16009 0.16013 0.16060 0.16069 0.16135 0.16255 0.17690 0.18181 0.21791 0.21954 0.22094 0.22494 0.23192 0.23499 0.24104 0.24368 0.24592 0.24901 0.24954 0.25028 0.25398 0.26844 0.27951 0.30526 0.32037 0.33550 0.33936 0.33989 0.34034 0.34092 0.34117 0.34152 0.34182 0.34209 0.34359 0.34493 0.34854 0.35235 0.35268 0.35294 0.35378 0.35468 0.35549 0.35737 0.36531 0.36722 0.37482 0.37806 0.39324 0.39507 0.40052 0.41975 0.42211 0.43922 0.44787 0.45592 0.45773 0.46027 0.46480 0.46630 0.50736 0.55016 0.55301 0.64016 0.83154 0.86038 0.90999 RFO step: Lambda=-4.74264288D-08. 1 2 0.00076812 0.00000030 0.00000024 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.38711 2.41777 2.70756 2.78764 2.63682 2.80953 2.79713 2.79704 2.76584 2.58598 1.97562 2.53379 2.62210 2.75126 2.87653 2.63247 2.90767 2.11819 2.09043 2.09706 2.08907 2.75419 2.71472 2.69122 2.69772 2.60796 2.06446 2.70386 2.06941 2.06393 2.64680 2.06880 2.64649 2.06999 2.08696 2.11487 2.08848 2.08703 2.11515 2.08348 2.70016 2.06885 2.07082 2.12084 2.12708 2.03527 1.94259 1.97418 1.94747 2.12311 2.11358 2.04625 2.09803 2.12189 2.04232 2.11898 2.16447 2.08774 2.03096 1.98047 1.94767 1.87469 1.88688 1.89605 1.87472 1.93353 1.92728 1.89849 1.93535 1.91767 1.84938 2.09630 2.09156 2.09532 2.07712 2.20944 1.99663 2.13268 2.06996 2.08055 2.15876 2.08804 2.03638 2.10733 1.99134 2.18452 2.11809 2.03747 2.12763 2.08381 2.08490 2.11447 2.09472 2.06422 2.12425 2.09294 2.04967 2.14057 1.91589 1.97601 1.91524 1.88637 1.88837 1.87963 1.90875 1.97123 1.92679 1.88737 1.87830 1.88874 2.09421 2.09729 2.09168 2.10863 2.09024 2.08431 0.00092 -3.13983 -3.14121 0.00123 -3.14149 0.00077 0.00061 -3.14031 0.00020 -3.14132 3.14129 -0.00024 -2.92707 1.21922 -0.83119 1.14721 -0.98968 -3.04009 1.01072 -1.09884 3.08387 -3.04898 1.12465 -0.97582 -3.11541 1.06519 -1.05196 0.96147 -1.14112 3.02492 2.67390 -1.45820 0.56434 -0.49251 1.65857 -2.60208 -0.00389 3.14110 -3.12158 0.02341 -0.00198 3.13873 0.00132 -3.13909 -3.13968 -0.00265 0.00275 3.13979 3.13068 -0.01416 -0.00649 3.13185 0.00271 -3.13902 3.14009 -0.00165 0.97374 -1.17267 3.07191 -3.13924 0.99753 -1.04108 -1.10998 3.02679 0.98819 3.14093 -0.00139 -0.00091 3.13996 0.00044 3.14085 -3.14090 -0.00050 -3.14102 0.00023 0.00032 3.14158 3.14070 0.00068 0.00025 -3.13977 -0.00025 3.14109 3.14127 -0.00058 -0.00124 3.14061 3.14050 -0.00083 0.00010 3.14135 -3.14115 0.00011 0.00017 -3.14089 3.14010 -0.00095 -0.00035 3.14071 3.14158 -0.00054 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00043 0.00012 0.00025 0.00023 0.00016 0.00028 0.00026 -0.00003 0.00006 -0.00008 0.00000 -0.00013 -0.00014 -0.00007 -0.00009 0.00010 0.00004 0.00005 -0.00002 0.00005 0.00000 0.00007 0.00002 0.00010 0.00004 0.00017 0.00012 -0.00006 0.00000 -0.00005 0.00000 0.00002 0.00004 0.00009 0.00011 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00001 -0.00006 -0.00002 -0.00002 -0.00001 -0.00007 0.00016 0.00002 -0.00009 -0.00015 -0.00012 -0.00001 -0.00007 0.00002 0.00002 -0.00002 0.00003 0.00004 0.00000 0.00005 -0.00001 0.00002 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00004 0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00024 0.00002 0.00017 0.00017 -0.00016 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00017 -0.00008 0.00017 0.00002 0.00002 0.00006 -0.00015 0.00002 0.00002 -0.00008 0.00019 0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00007 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00006 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00008 0.00004 0.00007 -0.00003 -0.00010 -0.00007 0.00009 0.00004 0.00002 -0.00008 -0.00002 -0.00006 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00035 0.00002 -0.00029 0.00010 -0.00001 0.00004 -0.00007 0.00005 0.00001 0.00011 0.00007 0.00063 0.00079 0.00067 0.00019 0.00036 0.00023 -0.00034 -0.00038 -0.00037 0.00000 -0.00004 -0.00002 -0.00009 -0.00008 -0.00004 -0.00056 -0.00055 -0.00051 0.00030 0.00010 0.00015 0.00042 0.00023 0.00027 0.00015 0.00011 0.00003 -0.00001 -0.00002 0.00031 0.00013 0.00011 0.00027 0.00035 -0.00004 0.00004 -0.00012 -0.00009 -0.00020 -0.00017 -0.00018 -0.00016 -0.00011 -0.00008 0.00038 0.00052 0.00043 0.00017 0.00031 0.00023 0.00026 0.00040 0.00031 0.00000 0.00012 -0.00006 0.00006 -0.00018 -0.00016 -0.00013 -0.00011 0.00008 0.00003 0.00003 -0.00002 0.00013 0.00013 0.00011 0.00011 0.00013 0.00001 0.00018 0.00006 -0.00006 0.00006 -0.00009 0.00003 0.00005 0.00005 0.00011 0.00011 -0.00003 -0.00008 -0.00003 -0.00008 -0.00005 0.00000 -0.00006 0.00000 2.38709 2.41776 2.70750 2.78780 2.63683 2.80944 2.79699 2.79693 2.76583 2.58591 1.97565 2.53381 2.62208 2.75129 2.87658 2.63247 2.90772 2.11819 2.09045 2.09710 2.08908 2.75416 2.71474 2.69123 2.69775 2.60797 2.06447 2.70388 2.06942 2.06393 2.64681 2.06881 2.64649 2.07000 2.08698 2.11487 2.08852 2.08705 2.11518 2.08351 2.70018 2.06885 2.07082 2.12085 2.12708 2.03525 1.94283 1.97420 1.94764 2.12328 2.11341 2.04625 2.09804 2.12188 2.04234 2.11896 2.16447 2.08771 2.03099 1.98030 1.94759 1.87487 1.88690 1.89607 1.87477 1.93338 1.92729 1.89851 1.93526 1.91786 1.84940 2.09630 2.09158 2.09531 2.07708 2.20951 1.99660 2.13270 2.06994 2.08055 2.15875 2.08810 2.03633 2.10732 1.99132 2.18455 2.11810 2.03748 2.12760 2.08381 2.08493 2.11445 2.09473 2.06422 2.12424 2.09294 2.04960 2.14064 1.91597 1.97605 1.91531 1.88634 1.88828 1.87956 1.90884 1.97127 1.92682 1.88729 1.87828 1.88867 2.09422 2.09727 2.09170 2.10862 2.09024 2.08432 0.00088 -3.14018 -3.14118 0.00095 -3.14139 0.00076 0.00065 -3.14039 0.00025 -3.14132 3.14140 -0.00017 -2.92644 1.22002 -0.83052 1.14740 -0.98933 -3.03986 1.01038 -1.09922 3.08351 -3.04898 1.12461 -0.97585 -3.11549 1.06511 -1.05200 0.96091 -1.14167 3.02440 2.67420 -1.45810 0.56448 -0.49209 1.65879 -2.60181 -0.00375 3.14121 -3.12155 0.02340 -0.00200 3.13904 0.00145 -3.13898 -3.13942 -0.00230 0.00271 3.13982 3.13056 -0.01425 -0.00669 3.13169 0.00253 -3.13918 3.13998 -0.00173 0.97412 -1.17215 3.07234 -3.13907 0.99784 -1.04085 -1.10972 3.02719 0.98850 3.14093 -0.00127 -0.00096 3.14002 0.00026 3.14068 -3.14104 -0.00061 -3.14094 0.00027 0.00035 3.14156 3.14083 0.00081 0.00036 -3.13966 -0.00012 3.14110 3.14145 -0.00052 -0.00130 3.14067 3.14041 -0.00080 0.00015 3.14141 -3.14104 0.00021 0.00014 -3.14097 3.14008 -0.00104 -0.00040 3.14071 3.14153 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.004559 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.741125e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 11 13 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 12 14 7 12 15 9 20 21 10 14 28 7 13 8 14 16 10 24 25 26 27 12 13 18 19 17 29 17 30 31 22 32 23 33 34 35 36 37 38 39 23 40 41 1.2632 1.2794 1.4328 1.4752 1.3953 1.4867 1.4802 1.4801 1.4636 1.3684 1.0455 1.3408 1.3876 1.4559 1.5222 1.393 1.5387 1.1209 1.1062 1.1097 1.1055 1.4575 1.4366 1.4241 1.4276 1.3801 1.0925 1.4308 1.0951 1.0922 1.4006 1.0948 1.4005 1.0954 1.1044 1.1191 1.1052 1.1044 1.1193 1.1025 1.4289 1.0948 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 12 9 9 20 10 10 14 7 3 3 6 7 7 14 4 4 4 10 10 24 5 5 5 9 9 26 12 12 13 1 1 3 6 6 11 2 2 5 3 3 17 8 8 17 15 15 16 11 11 22 13 13 23 4 4 4 34 34 35 4 4 4 37 37 38 18 18 23 19 19 22 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 12 15 15 20 21 21 14 28 28 13 6 8 8 14 16 16 10 24 25 24 25 25 9 26 27 26 27 27 13 18 18 3 11 11 11 19 19 5 8 8 17 29 29 17 30 30 16 31 31 22 32 32 23 33 33 34 35 36 35 36 36 37 38 39 38 39 39 23 40 40 22 41 41 121.5153 121.8725 116.6122 111.3023 113.1123 111.5819 121.6451 121.0989 117.2415 120.2084 121.5753 117.0161 121.4087 124.0151 119.6188 116.3656 113.4726 111.5933 107.412 108.1102 108.6358 107.4134 110.7831 110.425 108.7755 110.8872 109.8746 105.9619 120.1092 119.8376 120.0532 119.0101 126.5916 114.3983 122.1934 118.6001 119.2065 123.6877 119.6361 116.676 120.7411 114.0952 125.1637 121.3577 116.7384 121.9039 119.3937 119.4558 121.1505 120.0184 118.2712 121.7104 119.9164 117.4377 122.6458 109.7722 113.2173 109.7352 108.0812 108.1958 107.6948 109.363 112.9431 110.3972 108.1381 107.6186 108.2166 119.9896 120.1661 119.8443 120.8159 119.7621 119.422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 12 12 15 15 7 7 15 15 7 7 12 12 20 20 20 21 21 21 9 9 9 21 21 21 9 9 9 20 20 20 14 14 14 28 28 28 10 10 28 28 13 13 7 7 3 3 6 6 7 7 16 16 7 7 14 14 4 4 4 24 24 24 25 25 25 13 13 18 18 12 12 18 18 12 12 13 13 6 6 11 11 3 3 29 29 8 8 30 30 11 11 32 32 13 13 33 33 18 18 40 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 7 7 7 7 12 12 12 12 15 15 15 15 9 9 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 10 10 14 14 14 14 7 7 13 13 8 8 8 8 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 6 8 6 8 1 11 1 11 17 29 17 29 10 24 25 10 24 25 34 35 36 34 35 36 37 38 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-179.9597 179.9147 -0.0547 -0.02 179.9495 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:20,21,22,23,17,18,16,19,10,15,9,11,8,13,7,14,12,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:41O1O1NNNN2C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s4;s5s9;;s1s3s11;s6s11;s2s5s8;s3;s8;s15s16;s11;s13;s4;s4;s18;s19s22;s9;s9;s10;s10;s5;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.129592 0.000000 2.345918 4.794231 0.000000 7.730393 4.481508 6.006982 0.000000 6.437453 2.331213 4.275503 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28.4899 12.2749 3.0668 -82.1234 -48.8058 -10.9495 -3.9103 8.5202 -6.3340 -10.0906 -5759.2932 -3557.9665 -374.0620 73.7193 -24.4699 -34.7525 -10.5448 5.1817 0.5964 -1550.4379 -997.0509 -796.4633 -25.6382 -27.9214 6.3809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:20,21,22,23,17,18,16,19,10,15,9,11,8,13,7,14,12,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:41O1O1NNNN2C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s4;s5s9;;s1s3s11;s6s11;s2s5s8;s3;s8;s15s16;s11;s13;s4;s4;s18;s19s22;s9;s9;s10;s10;s5;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.247532 0.000000 2.362025 4.886936 0.000000 8.042394 5.141784 6.325240 0.000000 6.581070 2.334911 4.377294 2.942357 0.000000 4.168392 4.281906 2.421263 3.946650 2.678936 0.000000 3.668514 3.767450 1.432780 4.999609 2.951095 1.340823 0.000000 4.825023 2.424891 2.463251 5.163380 2.461717 2.439694 1.455906 0.000000 8.484748 4.274524 6.510372 1.486741 2.471412 4.345158 5.103638 4.878791 0.000000 8.020369 2.851772 5.839882 2.529875 1.463619 3.999170 4.411466 3.839656 1.538673 0.000000 2.432035 6.535468 2.465051 5.919326 5.151002 2.472453 2.828132 4.283225 6.605387 6.449666 0.000000 1.263204 6.251078 1.475158 6.783101 5.378781 2.908247 2.537438 3.838681 7.231467 6.801545 1.457454 0.000000 3.699366 5.669319 2.789280 4.483009 3.957333 1.387554 2.365435 3.713352 5.206965 5.150060 1.436567 2.507695 0.000000 6.244705 1.279429 3.897900 4.310665 1.368442 3.008487 2.629877 1.522196 3.722625 2.473147 5.314906 5.163146 4.395885 0.000000 2.716566 5.055194 1.395343 7.468632 5.169446 3.696290 2.472072 2.833113 7.471795 6.610537 3.732531 2.442774 4.184619 4.351931 0.000000 4.971241 2.776853 2.795977 6.518687 3.700866 3.692046 2.462711 1.393041 6.114767 4.949738 5.089289 4.269667 4.827824 2.478114 2.426972 0.000000 4.096467 4.206983 2.412518 7.570610 4.920718 4.198204 2.857497 2.462164 7.325385 6.261415 4.877225 3.728471 5.030194 3.821282 1.380074 1.430822 0.000000 2.927389 7.932990 3.788503 6.731999 6.414981 3.760279 4.250699 5.706344 7.598548 7.627667 1.424133 2.493539 2.478111 6.695573 4.931243 6.491110 6.172720 0.000000 4.897904 6.488645 4.216657 3.962301 4.434281 2.420680 3.654641 4.859622 5.002442 5.325752 2.470446 3.806394 1.427573 5.218524 5.611952 6.091973 6.420430 2.846407 0.000000 8.646731 6.421854 7.174066 1.480180 4.221199 4.781620 5.953492 6.298099 2.449544 3.827881 6.380394 7.421396 4.999156 5.564016 8.397849 7.665323 8.629586 6.960072 4.153372 0.000000 8.631378 5.640772 6.952602 1.480131 3.614099 4.638710 5.655663 5.786299 2.475638 3.074306 6.518295 7.391388 5.122392 4.903822 8.074970 7.100973 8.158693 7.274929 4.550704 2.448152 0.000000 4.325532 8.513571 4.910379 6.389004 6.700107 4.231667 5.058520 6.485725 7.447504 7.730180 2.446571 3.775973 2.844443 7.239016 6.162992 7.452441 7.322894 1.400629 2.460319 6.377660 6.877643 0.000000 5.137960 7.869971 5.076326 5.090522 5.834407 3.701432 4.812583 6.123588 6.244464 6.687615 2.827303 4.284756 2.448156 6.594947 6.442754 7.275287 7.423094 2.450325 1.400462 4.999142 5.576349 1.428865 0.000000 9.600008 4.905868 7.602729 2.166427 3.422585 5.452120 6.185633 5.857794 1.120900 2.167063 7.705534 8.345836 6.295780 4.578273 8.525497 7.029267 8.299728 8.666255 6.000935 2.817263 2.744701 8.443236 7.184275 0.000000 8.331436 4.431896 6.411427 2.101995 2.740600 4.345429 5.064999 4.884682 1.106207 2.163104 6.503101 7.105903 5.163607 3.854921 7.357641 6.084282 7.239052 7.480628 5.001077 2.569453 3.403005 7.356962 6.207914 1.795064 0.000000 8.480760 3.178814 6.313593 2.867328 2.123037 4.515064 4.911439 4.312296 2.194659 1.109718 6.921427 7.273643 5.631118 2.960644 7.052715 5.353601 6.668733 8.079320 5.765349 4.268198 2.840768 8.156644 7.098249 2.494532 3.093054 0.000000 8.576008 2.530919 6.311504 3.471702 2.099009 4.733159 4.925657 4.095135 2.178570 1.105489 7.193673 7.400218 5.963625 2.613521 6.911415 4.992449 6.375618 8.428873 6.249294 4.611122 4.079135 8.614559 7.620902 2.493469 2.474708 1.768702 0.000000 5.922763 3.242280 3.897686 2.616625 1.045455 1.813644 2.489135 2.566897 2.664906 2.194505 4.255200 4.677725 2.978652 2.067690 4.916433 3.946268 4.954373 5.454581 3.388991 3.775195 3.373833 5.671105 4.789239 3.741892 2.860431 2.786111 3.011902 0.000000 2.249675 6.136024 2.094068 8.395297 6.221718 4.514927 3.413358 3.921935 8.479664 7.672525 3.967389 2.522726 4.738283 5.442420 1.092468 3.454083 2.198792 4.938840 6.145936 9.254319 8.992654 6.277352 6.785768 9.550161 8.338890 8.110034 7.994078 5.898146 0.000000 6.044528 2.345560 3.890780 6.881724 3.949758 4.559635 3.438242 2.124260 6.272153 4.970800 6.152339 5.364728 5.788318 2.590642 3.430056 1.095087 2.214192 7.562876 6.980289 8.090392 7.422946 8.482672 8.222236 7.069293 6.272233 5.312836 4.802672 4.445959 4.389547 0.000000 4.719453 4.842111 3.397457 8.605102 5.875437 5.290266 3.949627 3.451777 8.284025 7.152994 5.837074 4.582838 6.092367 4.681940 2.140071 2.203830 1.092184 7.069504 7.493620 9.682934 9.174325 8.280061 8.459411 9.220886 8.187257 7.528114 7.165544 5.993086 2.546985 2.574550 0.000000 2.608179 8.654626 4.139426 7.807240 7.315081 4.636474 4.897483 6.327319 8.630685 8.587453 2.168771 2.684632 3.458371 7.458182 5.058319 6.930256 6.392465 1.094763 3.940895 8.046644 8.340739 2.184539 3.455672 9.711159 8.487145 9.038056 9.348473 6.397102 4.825033 8.022773 7.176957 0.000000 5.833576 6.158954 4.808942 2.920866 3.926980 2.608157 3.947024 4.910446 4.070390 4.574083 3.448156 4.668087 2.163086 4.939186 6.179469 6.246879 6.801560 3.941295 1.095389 3.093157 3.544284 3.469416 2.194594 5.010030 4.150872 4.994036 5.541279 2.924250 6.845160 7.016963 7.892731 5.035494 0.000000 8.360928 6.399194 6.937848 2.125211 4.272026 4.657049 5.777669 6.155321 2.683262 4.046261 6.162765 7.165758 4.848893 5.521046 8.140261 7.485656 8.395889 6.741416 4.090700 1.104370 3.402113 6.215694 4.918779 3.186443 2.323210 4.725382 4.686048 3.803359 8.969717 7.937262 9.436145 7.796837 3.160750 0.000000 9.758685 7.017617 8.232760 2.179329 4.958619 5.843377 6.970797 7.191202 2.782087 4.267024 7.499023 8.528869 6.114036 6.302543 9.422861 8.533410 9.574690 8.061949 5.251982 1.119140 2.794772 7.428258 6.031242 2.690689 2.959996 4.605630 4.921211 4.678896 10.308127 8.864252 10.608333 9.149004 4.186221 1.799804 0.000000 8.500368 7.130035 7.268333 2.125350 4.834788 4.884050 6.162048 6.717506 3.406852 4.636112 6.128907 7.313829 4.816038 6.163288 8.571585 8.107871 8.955146 6.513854 3.726517 1.105174 2.668521 5.758063 4.337197 3.819966 3.589891 4.964780 5.525446 4.207164 9.350818 8.638811 10.034171 7.600634 2.700688 1.789776 1.796039 0.000000 8.493079 6.453833 7.061799 2.120013 4.328906 4.753109 5.887406 6.256181 3.421751 4.049048 6.276471 7.291655 4.947481 5.591264 8.269744 7.594074 8.518986 6.849277 4.160954 2.655991 1.104406 6.302126 4.983343 3.761904 4.212350 3.834090 5.098721 3.862280 9.105334 8.036012 9.561867 7.912212 3.200883 3.649102 3.096734 2.396556 0.000000 9.742240 6.225754 8.017397 2.176054 4.391567 5.712377 6.688012 6.694780 2.795921 3.523407 7.628317 8.498485 6.224914 5.659055 9.102427 7.970929 9.102970 8.363892 5.604548 2.798387 1.119291 7.907294 6.568369 2.594156 3.760278 3.163616 4.361433 4.322995 10.046094 8.188163 10.092129 9.435932 4.564901 3.818400 2.682984 3.120506 1.800603 0.000000 8.323353 4.982836 6.531848 2.131635 3.179285 4.395011 5.233131 5.220106 2.743894 2.739722 6.394960 7.102522 5.055164 4.317388 7.552195 6.458118 7.540506 7.277745 4.751134 3.404464 1.102530 7.059614 5.876959 3.098085 3.758337 2.214621 3.761811 3.087708 8.492984 6.725557 8.515582 8.298156 3.881201 4.233801 3.823051 3.654048 1.781121 1.799983 0.000000 5.006345 9.608103 5.897389 7.279605 7.772614 5.326241 6.134144 7.569078 8.401180 8.762434 3.441450 4.659478 3.939158 8.333150 7.090687 8.504278 8.303068 2.168271 3.445959 7.133291 7.719604 1.094786 2.190239 9.361844 8.300859 9.173799 9.660319 6.737807 7.097402 9.546287 9.225191 2.526250 4.372379 6.974354 8.134582 6.415690 7.054350 8.708046 7.961690 0.000000 6.213748 8.593169 6.142784 5.177227 6.432602 4.582829 5.779264 7.022505 6.453618 7.098972 3.923079 5.380521 3.441898 7.336921 7.518703 8.234083 8.461869 3.436981 2.164660 4.828673 5.578238 2.186516 1.095829 7.285851 6.444291 7.471072 8.062840 5.404978 7.880453 9.140914 9.510847 4.357900 2.535499 4.822741 5.754680 3.992401 4.858606 6.463044 6.042855 2.511998 0.000000 0.3085601 0.2223771 0.1329921 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= 261 262 262 262 262 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13284 LenP2D= 41924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.33D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1026.24625067857 -1026.24877286961 -0.002522191037 -1026.25893568725 -0.010162817637 -1024.24886925760 2.010066429650 -1026.54857703558 -2.299707777979 -1026.49256334156 0.056013694014 -1026.63200760205 -0.139444260486 -1026.71605786424 -0.084050262196 -1026.71934139790 -0.003283533658 -1026.72074987112 -0.001408473218 -1026.72094132117 -0.000191450051 -1026.72097266302 -0.000031341854 -1026.72098040721 -0.000007744190 -1026.72109572100 -0.000115313781 -1026.72110100223 -0.000005281237 -1026.72109712883 0.000003873405 -1026.72110186027 -0.000004731445 -1026.72110205426 -0.000000193987 -1026.72110205755 -0.000000003288 -1026.72110205798 -0.000000000434 -1026.72110205811 -0.000000000125 -1026.72110205815 -0.000000000038 -1026.72110206 22 1.023386943382e+03 -6.216504135438e+03 2.254668400385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. 2.93227018e-01 -9.81965203e-01 -7.41983572e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.048992229 0.032066172 0.002138753 0.043411122 0.036409545 0.020912393 -0.000752792 0.021833294 0.002177024 -0.004006801 -0.009943045 0.002294162 0.009362370 0.018724000 -0.010055924 0.000848703 -0.032918863 -0.005080809 0.025712457 0.036551850 0.000000889 -0.022986671 -0.039023026 -0.003110428 -0.006491016 0.005462774 0.000472877 0.007974520 0.016447639 0.001063961 -0.007942513 0.022499303 0.001032678 0.017499348 -0.054911466 -0.001664481 0.022653369 0.003301504 0.000195599 -0.018696401 -0.057989039 -0.024079009 -0.030694095 -0.006971111 0.001042527 -0.023765129 0.041941475 0.002321188 0.025724603 0.023256112 -0.000064112 -0.011155566 -0.007996223 0.000132984 0.012229538 -0.018009076 -0.001401450 -0.009097481 0.000676482 0.006233568 -0.011901491 -0.007563116 -0.000398980 -0.017236423 -0.002485632 0.000478297 0.015574895 -0.002789706 -0.000695879 0.015932420 -0.003119824 -0.003344845 -0.001365756 0.002729248 0.003698706 0.002480972 -0.005752055 -0.003749264 0.004763067 0.005314612 0.001263643 -0.009374555 -0.005153865 0.010718118 -0.007125812 -0.007776760 -0.000045485 0.009805545 -0.000602901 0.001067142 -0.005252384 0.004273741 0.000141961 -0.004043969 0.006422996 0.000289669 0.006549200 0.004445435 0.000818391 0.000585149 0.004728167 0.004038831 0.014211178 -0.006023517 0.000430185 -0.003406895 -0.005193497 -0.000850921 -0.001657675 -0.005401921 0.003418209 0.013368891 -0.002580014 -0.006667942 -0.001013243 0.005108856 -0.005028588 -0.004555815 -0.004280544 0.000053978 0.002827370 -0.005708003 -0.000197617 0.057989039 0.015696038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.76754920058 -1026.76756415244 -0.000014951852 -1026.76756390328 0.000000249158 -1026.76756426298 -0.000000359704 -1026.76756430429 -0.000000041305 -1026.76756430927 -0.000000004986 -1026.76756430984 -0.000000000571 -1026.76756430995 -0.000000000105 -1026.76756430994 0.000000000009 -1026.76756431 9 1.021819212383e+03 -6.138489462767e+03 2.216543969025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762250 -18.718360 -14.096554 -14.011144 -14.003057 -14.001080 -10.027737 -10.011317 -9.992768 -9.972236 -9.964451 -9.943946 -9.937090 -9.936505 -9.936098 -9.927464 -9.927454 -9.926777 -9.924409 -9.922091 -9.919089 -9.917963 -9.916120 -0.983243 -0.933740 -0.926752 -0.866618 -0.847785 -0.823468 -0.791287 -0.772188 -0.725710 -0.712721 -0.686842 -0.681547 -0.643707 -0.631013 -0.619474 -0.606799 -0.584306 -0.556295 -0.541035 -0.524655 -0.519508 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22.772782 31.461919 31.508203 31.539613 31.576955 41.547910 41.582173 29.117161 29.118038 22.044456 22.044176 22.043981 22.050450 15.955506 15.954816 15.956540 15.954775 15.953861 15.952801 15.954332 15.953845 15.951609 15.955792 15.958370 15.957892 15.954300 15.955745 15.957725 15.953461 15.957715 2.294768 2.267798 2.307381 1.957416 1.782410 2.080901 1.648392 1.625176 1.722798 1.683680 1.647167 1.634516 1.418222 1.627448 1.668691 1.611869 1.631752 1.583317 1.596530 1.526772 1.385991 1.589829 1.446346 1.396218 1.597044 1.264187 1.144099 1.194191 1.301759 1.303711 1.156880 1.485068 1.322287 1.256120 1.651731 1.687062 1.560389 1.262383 1.347981 1.314921 1.090696 1.414627 1.615297 1.510083 1.547921 1.274391 1.683497 1.467642 1.194387 1.267668 1.537879 1.278639 1.363641 2.177860 2.268219 1.800304 1.809003 2.296237 1.669067 1.605493 1.685670 1.654376 1.777962 1.728348 2.007036 1.129538 1.906664 2.002551 1.411951 1.461654 1.575530 1.370708 1.303477 1.570909 1.711358 1.423493 1.286402 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2.768499 2.756278 2.717403 2.722513 2.749349 2.649531 2.725139 2.715870 2.800334 2.816891 2.698125 2.796092 2.694276 2.894252 2.885130 2.850732 2.930645 2.621283 2.841421 2.909365 2.937826 3.062007 2.895509 2.998859 3.235693 3.532343 3.952888 3.178427 3.588657 4.251713 5.178386 5.141045 57.409758 57.408439 57.405744 57.406074 57.394532 57.400808 57.402859 57.402926 57.396966 57.407343 57.403911 57.385071 57.396061 57.397896 57.397726 57.389355 57.382174 80.073378 80.072715 80.073859 80.067565 105.843204 105.843742 1.021819212383D+03 PT11616.700S Sat Sep 2 23:10:31 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 36 37 38 39 40 41 O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.222902 -0.252680 -0.210874 -0.041669 -0.299129 -0.036607 -0.009308 0.117686 -0.350028 -0.489479 0.047967 0.151031 0.080514 0.147190 -0.122407 -0.281439 -0.247398 -0.327296 -0.348105 -0.623839 -0.656209 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85917 0.97300 0.86663 1.04883 1.28943 1.03815 0.23024 0.43340 0.38086 1.13251 0.85922 0.96907 0.86338 1.21148 1.11537 1.05185 0.38940 0.31764 0.40344 1.15930 0.83087 0.83597 0.73661 0.98568 0.99704 1.08035 0.08422 0.14294 0.41514 1.15942 0.83094 0.83255 0.73702 1.19554 0.91307 0.89342 0.40610 0.09966 0.04345 1.15918 0.83104 0.82762 0.73365 0.97994 1.00344 1.12466 0.13845 0.12057 0.46141 1.15958 0.83042 0.86482 0.77188 1.12815 0.92158 0.92924 0.34399 -0.10950 0.32540 1.17439 0.81385 0.76801 0.33593 0.81762 0.92434 0.81044 0.04486 0.01104 0.18946 1.17435 0.81379 0.75208 0.50827 0.90289 0.91249 0.78697 -0.03659 -0.11854 0.22747 1.17435 0.81419 0.73131 0.62740 0.89233 0.81867 0.91358 0.18635 0.02830 0.16626 1.17428 0.81425 0.73083 0.63349 0.78485 0.92352 0.93938 0.07331 0.12803 0.19340 1.17426 0.81380 0.74670 0.48101 0.91606 0.90240 0.82170 -0.16553 -0.02682 0.24563 1.17452 0.81384 0.78793 0.24456 0.83802 0.89353 0.76027 0.06147 0.06795 0.17654 1.17438 0.81383 0.76645 0.37705 0.89640 0.90889 0.77653 0.02083 -0.04965 0.20733 1.17448 0.81396 0.78494 0.24231 0.88853 0.85517 0.75964 0.08594 0.06138 0.17630 1.17439 0.81410 0.76805 0.47295 0.99294 0.82871 0.76257 0.09644 0.00578 0.20111 1.17442 0.81396 0.75922 0.58065 0.93910 0.95517 0.70436 0.01366 0.10690 0.20408 1.17433 0.81414 0.74802 0.55252 0.91324 0.94593 0.77707 -0.04836 0.12182 0.24143 1.17439 0.81400 0.75557 0.56087 0.95584 0.91462 0.73692 0.16796 0.02275 0.21596 1.17437 0.81394 0.75464 0.56017 0.95708 0.90335 0.75624 0.17335 0.03788 0.22673 1.17431 0.81433 0.73464 0.68187 0.93360 0.85256 0.88521 0.21824 0.14184 0.16984 1.17429 0.81435 0.73329 0.69096 0.92536 0.93827 0.81290 0.21213 0.21827 0.09910 1.17440 0.81415 0.75312 0.54588 0.91635 0.93351 0.75899 0.02282 0.08801 0.24428 1.17444 0.81411 0.75901 0.53053 0.91629 0.94338 0.73609 -0.03904 0.12426 0.24017 0.50974 0.30520 0.51455 0.26013 0.51369 0.25878 0.50790 0.23859 0.45527 0.11465 0.50312 0.20130 0.50399 0.19654 0.51146 0.24787 0.51026 0.21945 0.50957 0.20895 0.51319 0.25554 0.50882 0.29468 0.51345 0.27257 0.51310 0.26654 0.50840 0.29949 0.51494 0.24070 0.51503 0.24924 0.51525 0.25251 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.252231 -0.313373 -0.268141 -0.111160 -0.379955 -0.165540 0.110067 0.076823 -0.352732 -0.395339 0.090784 0.181360 0.107958 0.157349 -0.117050 -0.251519 -0.240128 -0.318882 -0.357755 -0.606415 -0.618937 -0.251496 -0.199233 0.185062 0.225319 0.227525 0.253511 0.430077 0.295583 0.299473 0.240671 0.270289 0.281477 0.231274 0.196497 0.213983 0.220361 0.192109 0.244364 0.235730 0.232240 0.00000 2.80544785e-01 -1.41268952e+00 1.58754619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7131 -3.5907 0.4035 3.6830 -138.2281 -120.9674 -136.6198 -15.3033 1.9062 -0.3271 -6.2897 10.9710 -4.6814 -15.3033 1.9062 -0.3271 49.4156 -23.6805 12.3900 -92.3563 -62.4841 9.2364 -2.1053 2.9756 11.5545 12.9967 -5964.2784 -3935.0147 -359.2880 175.1105 125.6425 -10.0655 148.1598 119.4891 196.0966 -1657.1349 -1040.3508 -836.4612 61.3948 55.2366 48.8890 0 -1026.7675643 9.134E-9 1.523E-5 -4.6762134,8.1566874,-3.480474,-11.3776236,1.4172031,-0.2431661 C01 [X(C17H18N4O2)] 0.2805448 -1.4126895 0.1587546 @ 0.000005396 0.000007544 -0.000008340 0.000005781 -0.000008452 0.000011993 0.000040708 0.000012121 -0.000008149 0.000057270 -0.000014727 -0.000011496 -0.000001522 0.000049409 -0.000017095 0.000001419 -0.000007588 -0.000007379 -0.000019203 0.000008790 0.000031131 0.000004219 -0.000004294 -0.000007384 -0.000029474 -0.000034933 0.000003612 -0.000000277 -0.000014616 0.000023289 -0.000007550 0.000008729 -0.000012440 -0.000033135 -0.000029519 0.000029364 0.000006741 0.000015252 -0.000007810 0.000008699 -0.000019105 -0.000006566 -0.000006092 0.000005545 0.000003173 0.000001157 0.000001084 0.000005392 -0.000003251 0.000007885 0.000009823 -0.000002455 -0.000000564 -0.000008763 -0.000000799 -0.000022890 -0.000000116 -0.000023267 0.000048383 -0.000039157 -0.000024883 0.000026065 0.000044909 -0.000007403 0.000000399 -0.000002371 0.000008436 -0.000001785 -0.000003937 0.000000947 -0.000008820 -0.000007487 -0.000001264 0.000006891 0.000007672 0.000001589 -0.000003032 -0.000008370 0.000005218 0.000010920 -0.000003296 0.000001464 -0.000009975 0.000015181 0.000001339 0.000000000 0.000002574 0.000004499 0.000003900 0.000010709 0.000005224 0.000004719 0.000006187 -0.000003915 0.000002818 -0.000000869 0.000009631 0.000007244 0.000001127 -0.000003897 -0.000013798 0.000007280 0.000000105 -0.000007839 -0.000004778 -0.000009032 -0.000017044 0.000001360 0.000005127 -0.000008815 -0.000011360 0.000010446 -0.000002704 -0.000010095 -0.000000947 0.000004593 -0.000009810 -0.000006371 0.000000526 -0.000008831 -0.000000679 -0.000002317 -0.000008872 292.2074999999998 AuxInfo=1/0/N:20,21,22,23,17,18,16,19,10,15,9,11,8,13,7,14,12,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:41O1O1NNNN2C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s4;s5s9;;s1s3s11;s6s11;s2s5s8;s3;s8;s15s16;s11;s13;s4;s4;s18;s19s22;s9;s9;s10;s10;s5;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000150570 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2074999999998 0 1 AuxInfo=1/0/N:20,21,22,23,17,18,16,19,10,15,9,11,8,13,7,14,12,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:41O1O1NNNN2C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s4;s5s9;;s1s3s11;s6s11;s2s5s8;s3;s8;s15s16;s11;s13;s4;s4;s18;s19s22;s9;s9;s10;s10;s5;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12273.inp" -scrdir="/scratch/" chk=000150570-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000150570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000044 0.034817 0.011041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.319521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1873.3587330604 266 624 266 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:20,21,22,23,17,18,16,19,10,15,9,11,8,13,7,14,12,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:41O1O1NNNN2C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s4;s5s9;;s1s3s11;s6s11;s2s5s8;s3;s8;s15s16;s11;s13;s4;s4;s18;s19s22;s9;s9;s10;s10;s5;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.247532 0.000000 2.362025 4.886935 0.000000 8.042395 5.141783 6.325241 0.000000 6.581070 2.334911 4.377294 2.942357 0.000000 4.168393 4.281905 2.421263 3.946650 2.678935 0.000000 3.668514 3.767450 1.432781 4.999609 2.951095 1.340822 0.000000 4.825022 2.424891 2.463250 5.163380 2.461717 2.439694 1.455905 0.000000 8.484748 4.274525 6.510372 1.486741 2.471412 4.345158 5.103638 4.878792 0.000000 8.020370 2.851772 5.839882 2.529875 1.463619 3.999170 4.411465 3.839656 1.538674 0.000000 2.432036 6.535467 2.465050 5.919327 5.151001 2.472453 2.828132 4.283224 6.605387 6.449666 0.000000 1.263204 6.251077 1.475158 6.783102 5.378782 2.908248 2.537439 3.838681 7.231468 6.801545 1.457454 0.000000 3.699366 5.669319 2.789280 4.483010 3.957333 1.387554 2.365435 3.713352 5.206965 5.150060 1.436567 2.507695 0.000000 6.244705 1.279428 3.897901 4.310665 1.368441 3.008487 2.629876 1.522197 3.722625 2.473146 5.314906 5.163146 4.395885 0.000000 2.716565 5.055194 1.395342 7.468632 5.169447 3.696290 2.472072 2.833113 7.471795 6.610537 3.732530 2.442774 4.184619 4.351931 0.000000 4.971241 2.776853 2.795977 6.518687 3.700866 3.692046 2.462710 1.393041 6.114767 4.949737 5.089289 4.269667 4.827823 2.478114 2.426973 0.000000 4.096466 4.206983 2.412518 7.570610 4.920719 4.198204 2.857497 2.462164 7.325385 6.261415 4.877224 3.728470 5.030194 3.821282 1.380074 1.430823 0.000000 2.927389 7.932990 3.788503 6.732000 6.414981 3.760280 4.250700 5.706343 7.598548 7.627667 1.424134 2.493539 2.478111 6.695573 4.931242 6.491110 6.172720 0.000000 4.897904 6.488645 4.216656 3.962302 4.434281 2.420681 3.654641 4.859622 5.002443 5.325752 2.470446 3.806395 1.427573 5.218524 5.611952 6.091973 6.420430 2.846407 0.000000 8.646731 6.421854 7.174065 1.480180 4.221199 4.781620 5.953492 6.298099 2.449544 3.827881 6.380394 7.421396 4.999156 5.564015 8.397849 7.665322 8.629586 6.960072 4.153373 0.000000 8.631378 5.640772 6.952602 1.480130 3.614099 4.638710 5.655663 5.786299 2.475639 3.074306 6.518295 7.391389 5.122393 4.903822 8.074970 7.100973 8.158693 7.274929 4.550704 2.448151 0.000000 4.325532 8.513570 4.910379 6.389005 6.700108 4.231668 5.058521 6.485725 7.447504 7.730181 2.446572 3.775974 2.844443 7.239017 6.162992 7.452442 7.322894 1.400629 2.460319 6.377659 6.877643 0.000000 5.137960 7.869971 5.076326 5.090522 5.834406 3.701433 4.812582 6.123587 6.244463 6.687614 2.827303 4.284756 2.448156 6.594947 6.442754 7.275287 7.423094 2.450326 1.400461 4.999142 5.576348 1.428865 0.000000 9.600009 4.905868 7.602729 2.166427 3.422585 5.452119 6.185633 5.857794 1.120900 2.167063 7.705534 8.345836 6.295780 4.578272 8.525497 7.029267 8.299729 8.666255 6.000935 2.817264 2.744701 8.443236 7.184274 0.000000 8.331436 4.431896 6.411427 2.101995 2.740600 4.345428 5.064999 4.884682 1.106206 2.163103 6.503101 7.105903 5.163606 3.854920 7.357641 6.084281 7.239052 7.480628 5.001077 2.569453 3.403005 7.356963 6.207913 1.795064 0.000000 8.480760 3.178814 6.313593 2.867328 2.123037 4.515064 4.911439 4.312297 2.194660 1.109717 6.921427 7.273644 5.631119 2.960644 7.052716 5.353600 6.668733 8.079320 5.765350 4.268198 2.840769 8.156645 7.098250 2.494532 3.093054 0.000000 8.576008 2.530919 6.311503 3.471702 2.099009 4.733158 4.925656 4.095135 2.178570 1.105490 7.193673 7.400218 5.963625 2.613521 6.911415 4.992448 6.375618 8.428873 6.249294 4.611122 4.079136 8.614559 7.620901 2.493469 2.474708 1.768702 0.000000 5.922763 3.242280 3.897686 2.616626 1.045455 1.813643 2.489135 2.566897 2.664906 2.194506 4.255200 4.677725 2.978651 2.067690 4.916433 3.946268 4.954373 5.454580 3.388991 3.775195 3.373833 5.671104 4.789238 3.741893 2.860432 2.786112 3.011902 0.000000 2.249675 6.136023 2.094068 8.395297 6.221718 4.514927 3.413358 3.921934 8.479664 7.672525 3.967388 2.522726 4.738283 5.442420 1.092467 3.454083 2.198791 4.938840 6.145936 9.254319 8.992654 6.277352 6.785768 9.550161 8.338890 8.110033 7.994077 5.898146 0.000000 6.044528 2.345560 3.890780 6.881725 3.949758 4.559635 3.438242 2.124260 6.272154 4.970800 6.152338 5.364728 5.788318 2.590643 3.430057 1.095087 2.214192 7.562875 6.980290 8.090392 7.422947 8.482672 8.222236 7.069293 6.272233 5.312836 4.802672 4.445959 4.389546 0.000000 4.719452 4.842110 3.397457 8.605102 5.875437 5.290265 3.949627 3.451776 8.284025 7.152994 5.837073 4.582838 6.092366 4.681941 2.140071 2.203831 1.092184 7.069503 7.493620 9.682934 9.174325 8.280061 8.459411 9.220885 8.187257 7.528114 7.165543 5.993086 2.546984 2.574550 0.000000 2.608180 8.654626 4.139426 7.807240 7.315081 4.636474 4.897483 6.327318 8.630686 8.587454 2.168772 2.684632 3.458371 7.458182 5.058319 6.930257 6.392465 1.094763 3.940894 8.046644 8.340739 2.184539 3.455672 9.711159 8.487145 9.038057 9.348473 6.397102 4.825033 8.022773 7.176957 0.000000 5.833577 6.158953 4.808942 2.920866 3.926979 2.608157 3.947024 4.910446 4.070390 4.574082 3.448156 4.668087 2.163086 4.939185 6.179469 6.246878 6.801560 3.941295 1.095390 3.093156 3.544284 3.469416 2.194594 5.010029 4.150871 4.994036 5.541279 2.924250 6.845160 7.016963 7.892731 5.035494 0.000000 8.360928 6.399193 6.937848 2.125210 4.272025 4.657048 5.777668 6.155320 2.683261 4.046260 6.162765 7.165758 4.848893 5.521045 8.140260 7.485655 8.395888 6.741416 4.090700 1.104370 3.402112 6.215694 4.918778 3.186443 2.323209 4.725382 4.686048 3.803359 8.969717 7.937261 9.436144 7.796837 3.160749 0.000000 9.758685 7.017617 8.232760 2.179329 4.958619 5.843377 6.970797 7.191201 2.782086 4.267024 7.499023 8.528869 6.114036 6.302542 9.422861 8.533409 9.574690 8.061949 5.251982 1.119140 2.794771 7.428258 6.031242 2.690688 2.959995 4.605629 4.921210 4.678895 10.308126 8.864251 10.608332 9.149004 4.186221 1.799804 0.000000 8.500368 7.130035 7.268333 2.125351 4.834788 4.884050 6.162048 6.717506 3.406852 4.636112 6.128906 7.313829 4.816038 6.163288 8.571585 8.107871 8.955146 6.513854 3.726517 1.105175 2.668521 5.758062 4.337197 3.819966 3.589892 4.964781 5.525447 4.207164 9.350818 8.638811 10.034171 7.600634 2.700688 1.789777 1.796039 0.000000 8.493079 6.453832 7.061799 2.120013 4.328906 4.753109 5.887405 6.256181 3.421751 4.049048 6.276471 7.291655 4.947481 5.591263 8.269744 7.594074 8.518986 6.849277 4.160955 2.655990 1.104406 6.302126 4.983343 3.761904 4.212349 3.834090 5.098721 3.862279 9.105333 8.036012 9.561867 7.912212 3.200883 3.649102 3.096734 2.396556 0.000000 9.742240 6.225754 8.017397 2.176054 4.391567 5.712377 6.688012 6.694781 2.795921 3.523407 7.628317 8.498485 6.224914 5.659055 9.102427 7.970929 9.102971 8.363893 5.604549 2.798386 1.119291 7.907294 6.568369 2.594155 3.760277 3.163616 4.361434 4.322995 10.046094 8.188164 10.092129 9.435932 4.564901 3.818399 2.682983 3.120506 1.800604 0.000000 8.323353 4.982836 6.531848 2.131635 3.179285 4.395010 5.233131 5.220106 2.743894 2.739723 6.394960 7.102522 5.055164 4.317388 7.552195 6.458117 7.540506 7.277745 4.751134 3.404463 1.102530 7.059614 5.876958 3.098084 3.758337 2.214622 3.761811 3.087708 8.492984 6.725558 8.515582 8.298156 3.881200 4.233800 3.823051 3.654048 1.781121 1.799983 0.000000 5.006346 9.608103 5.897389 7.279606 7.772615 5.326242 6.134144 7.569078 8.401180 8.762435 3.441451 4.659478 3.939158 8.333151 7.090686 8.504277 8.303068 2.168271 3.445958 7.133291 7.719604 1.094786 2.190239 9.361845 8.300859 9.173800 9.660320 6.737807 7.097402 9.546287 9.225191 2.526249 4.372380 6.974354 8.134582 6.415690 7.054351 8.708047 7.961690 0.000000 6.213748 8.593168 6.142783 5.177228 6.432602 4.582830 5.779264 7.022504 6.453617 7.098972 3.923079 5.380521 3.441898 7.336921 7.518702 8.234082 8.461868 3.436980 2.164659 4.828672 5.578238 2.186515 1.095828 7.285851 6.444291 7.471073 8.062840 5.404977 7.880452 9.140914 9.510846 4.357899 2.535499 4.822741 5.754680 3.992401 4.858607 6.463044 6.042854 2.511998 0.000000 C17H18N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:20,21,22,23,17,18,16,19,10,15,9,11,8,13,7,14,12,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:41O1O1NNNN2C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s4;s5s9;;s1s3s11;s6s11;s2s5s8;s3;s8;s15s16;s11;s13;s4;s4;s18;s19s22;s9;s9;s10;s10;s5;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3085601 0.2223771 0.1329921 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= 15225 NPrTT= 78352 LenC2= 13284 LenP2D= 41924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.33D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1026.31841557587 -1026.28608224280 0.032333333064 -1026.28947068802 -0.003388445220 -1024.19484741178 2.094623276239 -1026.57143663580 -2.376589224018 -1026.47390996878 0.097526667016 -1026.62486651111 -0.150956542326 -1026.74355342452 -0.118686913406 -1026.76237198187 -0.018818557352 -1026.76716850213 -0.004796520266 -1026.76748125074 -0.000312748608 -1026.76755123894 -0.000069988197 -1026.76755722422 -0.000005985282 -1026.76755985741 -0.000002633190 -1026.76755496599 0.000004891424 -1026.76756059954 -0.000005633550 -1026.76756066261 -0.000000063078 -1026.76756073607 -0.000000073454 -1026.76756075225 -0.000000016178 -1026.76756075389 -0.000000001645 -1026.76756075395 -0.000000000064 -1026.76756075401 -0.000000000051 -1026.76756075404 -0.000000000035 -1026.76756075 23 1.021819239360e+03 -6.138489827569e+03 2.216544294395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285328. IVT= 235064 IEndB= 235064 NGot= 2818572288 MDV= 2187803909 LenX= 2187803909 LenY= 2187732712 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062414. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 9.97D+02 1.71D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 4.59D+02 3.35D+00. 123 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.43D+00 8.85D-02. 123 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 7.15D-04 2.18D-03. 89 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.32D-07 2.40D-05. 16 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.43D-11 4.33D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.26D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 599 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.387 6.279 326.780 0.554 0.538 107.552 584.223 37.390 696.530 3.476 2.784 170.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3482.300S Sat Sep 2 23:17:59 2017 -18.76224 -18.71834 -14.09655 -14.01115 -14.00304 -14.00107 -10.02773 -10.01132 -9.99275 -9.97224 -9.96445 -9.94394 -9.93709 -9.93650 -9.93610 -9.92746 -9.92745 -9.92678 -9.92441 -9.92209 -9.91909 -9.91797 -9.91612 -0.98324 -0.93373 -0.92675 -0.86662 -0.84778 -0.82346 -0.79129 -0.77219 -0.72571 -0.71272 -0.68684 -0.68155 -0.64371 -0.63101 -0.61947 -0.60680 -0.58430 -0.55629 -0.54103 -0.52465 -0.51951 -0.51071 -0.48759 -0.46475 -0.45256 -0.44542 -0.43874 -0.43661 -0.43508 -0.42984 -0.40756 -0.40624 -0.40228 -0.39437 -0.38253 -0.38052 -0.36771 -0.36466 -0.36079 -0.35799 -0.35303 -0.34368 -0.33684 -0.33501 -0.33139 -0.33104 -0.32406 -0.31433 -0.31118 -0.30906 -0.27795 -0.25467 -0.24547 -0.23840 -0.23733 -0.20527 -0.19804 -0.19551 -0.17328 -0.11316 -0.08913 -0.07047 -0.02493 -0.01045 0.01023 0.05631 0.07851 0.08037 0.08314 0.09057 0.09308 0.10167 0.10665 0.11284 0.11401 0.11776 0.12111 0.12874 0.13420 0.13869 0.14321 0.14884 0.15125 0.15764 0.16225 0.16679 0.17493 0.17724 0.18066 0.18865 0.19465 0.19586 0.19935 0.20771 0.21375 0.21456 0.21726 0.22866 0.23207 0.23724 0.25247 0.25333 0.25575 0.26009 0.26168 0.27179 0.27586 0.27921 0.28672 0.28977 0.29521 0.29775 0.29987 0.31390 0.31779 0.32831 0.33060 0.33571 0.34159 0.34508 0.34917 0.35193 0.35765 0.35967 0.36372 0.36751 0.37599 0.37955 0.38563 0.38988 0.39342 0.39418 0.40385 0.40620 0.41238 0.41739 0.42396 0.42880 0.43784 0.45194 0.46292 0.46588 0.47610 0.48002 0.48779 0.49971 0.50868 0.52117 0.53867 0.54925 0.55530 0.56091 0.58740 0.58992 0.59282 0.60177 0.60353 0.61831 0.62589 0.64283 0.65442 0.66022 0.67236 0.69110 0.71821 0.72057 0.73636 0.77381 0.78556 0.78919 0.81074 0.81212 0.81952 0.83827 0.84560 0.87144 0.88448 0.89363 0.90255 0.91428 0.92477 0.93474 0.94972 0.96273 0.97717 0.97993 0.99314 1.00376 1.01560 1.01828 1.03060 1.04170 1.04810 1.07077 1.08673 1.10873 1.11683 1.11917 1.13243 1.14491 1.15163 1.16958 1.17975 1.19633 1.21292 1.22962 1.24559 1.26398 1.29480 1.31863 1.35468 1.36652 1.38315 1.44939 1.48554 1.48930 1.51968 1.53200 1.69965 1.72950 22.25613 22.38343 22.46553 22.49156 22.49879 22.56295 22.56648 22.57215 22.58769 22.59684 22.61567 22.63762 22.66115 22.66916 22.69894 22.72725 22.77278 31.46192 31.50821 31.53963 31.57695 41.54791 41.58219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.252239 -0.313473 -0.268432 -0.111288 -0.380057 -0.165502 0.110387 0.076806 -0.352546 -0.395362 0.090712 0.181422 0.107810 0.157536 -0.117032 -0.251586 -0.240232 -0.318903 -0.357622 -0.606363 -0.618960 -0.251450 -0.199204 0.185053 0.225258 0.227525 0.253508 0.430088 0.295604 0.299519 0.240682 0.270307 0.281477 0.231248 0.196492 0.213981 0.220371 0.192113 0.244381 0.235727 0.232244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N C C C C C C C C C C C C C C C C C -0.252239 -0.313473 -0.268432 -0.111288 0.050030 -0.165502 0.110387 0.076806 0.057766 0.085671 0.090712 0.181422 0.107810 0.157536 0.178572 0.047932 0.000450 -0.048596 -0.076145 0.035358 0.037905 -0.015722 0.033040 0.00000 6.06523924e-01 1.31542262e+00 -3.77772503e-02 2.75387412e+02 6.27906007e+00 3.26780098e+02 5.53970863e-01 5.37560686e-01 1.07551804e+02 -9.4445 -3.0122 -0.0009 -0.0008 0.0005 5.0498 17.9412 35.9814 47.8998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5496 35.8215 47.8972 54.6692 70.2395 82.5045 90.8141 120.9895 150.3609 187.6300 207.7354 218.2857 230.1593 252.4428 269.9506 295.0273 301.4022 309.9766 326.6601 341.8495 357.9964 372.5957 417.2831 428.6542 432.1376 474.7066 492.2668 519.7892 536.3613 546.1516 573.8932 606.7466 630.3805 671.7010 677.8681 702.8705 722.0800 752.8227 758.9974 776.8817 791.9405 820.8885 827.7805 853.4323 879.7758 895.9768 899.0491 936.1066 953.4569 960.3017 970.9344 986.6512 998.4097 1005.6431 1022.8430 1032.1996 1048.2969 1057.7035 1065.8357 1084.2296 1093.8020 1102.9756 1122.1341 1139.7607 1155.4204 1168.2004 1172.8725 1187.4832 1218.3208 1237.9727 1247.0524 1262.3782 1265.9219 1270.1510 1281.0502 1299.2546 1350.4644 1368.3767 1374.5371 1396.6412 1413.3092 1418.6600 1440.1351 1451.7105 1458.4861 1460.5443 1462.9388 1472.4463 1475.7532 1486.0032 1490.7886 1507.9765 1515.7348 1548.4451 1558.5234 1585.1023 1610.8795 1625.9110 1644.0871 2851.3813 2861.1169 2875.3131 2965.9286 3019.1679 3028.2023 3035.3492 3046.8519 3078.3831 3091.2394 3133.1629 3140.7061 3147.6639 3155.4394 3157.5121 3171.4982 3177.3619 3196.6952 3.7427 3.2611 4.7313 4.3832 5.4981 4.8146 4.0591 4.4212 5.3044 3.1617 5.2674 1.5301 1.1842 3.2749 4.0494 4.3125 2.3490 4.3189 7.3462 4.7874 4.1605 2.6523 2.1169 4.0358 5.2861 4.5050 7.2133 3.4647 3.2785 8.7431 3.5326 7.9695 6.8178 6.1405 6.6821 5.6320 4.1707 3.7299 3.8552 1.9670 1.8460 1.8164 3.8730 5.9881 2.9154 6.0505 1.4432 3.7409 1.0906 3.0515 1.3126 1.3590 1.3679 1.3234 2.1037 1.5785 1.8180 2.0959 1.9924 1.9692 2.0326 2.0492 3.1501 1.5991 1.3626 1.1753 1.6748 2.2374 2.2806 1.5144 2.6512 2.2953 2.2549 2.2327 1.4725 2.2524 1.3612 1.4858 2.3242 7.1354 2.2520 1.1458 1.1587 2.6916 1.1159 1.1571 2.0063 1.0893 1.0852 1.0540 1.0732 3.2142 3.0816 7.1991 7.7854 7.7765 6.2363 8.9125 7.8827 1.0694 1.0561 1.0569 1.0687 1.0739 1.0865 1.0746 1.0940 1.1010 1.1002 1.0863 1.0853 1.0895 1.0909 1.0961 1.1002 1.0894 1.1002 0.0007 0.0025 0.0064 0.0077 0.0160 0.0193 0.0197 0.0381 0.0707 0.0656 0.1339 0.0430 0.0370 0.1230 0.1739 0.2212 0.1257 0.2445 0.4619 0.3296 0.3142 0.2169 0.2172 0.4369 0.5816 0.5981 1.0299 0.5515 0.5557 1.5365 0.6855 1.7286 1.5963 1.6323 1.8091 1.6393 1.2812 1.2455 1.3085 0.6994 0.6821 0.7212 1.5636 2.5697 1.3295 2.8618 0.6873 1.9314 0.5842 1.6580 0.7291 0.7795 0.8034 0.7885 1.2967 0.9909 1.1771 1.3815 1.3336 1.3639 1.4328 1.4688 2.3370 1.2239 1.0718 0.9450 1.3575 1.8589 1.9945 1.3674 2.4292 2.1551 2.1291 2.1222 1.4237 2.2402 1.4627 1.6391 2.5873 8.2005 2.6503 1.3587 1.4158 3.3421 1.3985 1.4543 2.5299 1.3915 1.3924 1.3713 1.4053 4.3064 4.1713 10.1699 11.1419 11.5120 9.5347 13.8817 12.5538 5.1230 5.0938 5.1481 5.5387 5.7675 5.8701 5.8332 5.9836 6.1474 6.1940 6.2833 6.3074 6.3602 6.3994 6.4385 6.5203 6.4798 6.6239 0.1085 0.0016 0.1738 0.2141 6.0000 7.0036 0.9593 0.3046 0.3497 0.8804 1.1545 0.2860 0.1455 0.6681 8.9936 12.2877 3.9402 1.9500 1.0534 43.8051 3.6653 0.4320 0.0957 2.5186 1.6720 0.5224 0.1501 0.6795 5.3959 2.3342 9.1767 1.3688 5.5560 25.5580 7.0446 4.9331 1.3012 26.8944 23.3914 80.8980 4.0010 26.9510 1.6213 2.4543 7.0480 6.6670 0.0309 25.2640 66.3302 13.0907 0.0084 5.4645 2.5339 0.6220 6.3858 17.1977 26.4343 18.5202 10.9705 15.7481 14.9626 3.2984 26.8471 7.5474 17.9547 1.0087 3.3297 19.6925 3.5416 24.7915 2.3676 31.9461 7.2195 22.7717 11.8734 14.9702 11.2169 0.7016 8.9302 68.1861 16.4977 5.6337 7.4172 28.9986 7.5606 22.8317 140.8785 9.0010 15.3519 16.4911 43.5833 389.9428 257.6804 61.3124 25.6030 111.5939 119.1535 287.4967 140.0465 63.3855 63.3550 305.1320 61.3821 35.7982 26.5254 35.7543 26.9858 32.2728 26.0877 9.6169 408.5623 4.6178 1.0110 6.2228 25.7406 18.0866 6.8204 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 -0.01 -0.01 0.06 0.00 0.00 -0.05 0.01 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.04 0.00 0.01 0.16 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 -0.01 0.06 0.00 0.00 -0.11 -0.01 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.11 -0.05 -0.08 -0.22 0.08 0.16 -0.12 0.00 0.00 0.09 0.00 0.00 0.13 0.01 -0.06 0.05 0.01 -0.16 0.04 -0.03 0.12 0.18 0.01 -0.05 0.26 -0.01 -0.01 0.09 0.00 0.00 -0.14 -0.01 0.00 -0.06 -0.01 0.00 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