Gaussian 09 GINC-KIMIK2031 CBGUSER 000149474 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,19,17,15,13,10,18,11,16,8,12,6,7,3,14,9,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s5;s1s3;s3;s9;s6;s6s10;s2s7s11;s7;s12;s8s15;s8s16;s12;s16;s19;s20s21;s3;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16019.inp" -scrdir="/scratch/" chk=000149474.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149474 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 16 16 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 15 15 16 16 17 18 19 19 20 20 21 21 22 9 14 4 9 10 23 5 7 6 8 12 13 14 15 17 18 11 13 24 14 25 26 16 19 27 17 28 18 20 29 30 21 31 22 32 22 33 34 1.2295 1.228 1.5125 1.5207 1.4973 1.0989 1.4167 1.4044 1.4227 1.4112 1.4306 1.4794 1.484 1.3924 1.4041 1.399 1.5104 1.3399 1.0873 1.512 1.0948 1.095 1.4167 1.4193 1.0824 1.3927 1.0863 1.4006 1.4059 1.0885 1.0908 1.3973 1.0865 1.3914 1.0887 1.3857 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 10 3 3 5 4 4 6 5 5 12 4 4 14 5 5 17 1 1 3 3 3 13 9 9 9 14 14 25 6 6 16 6 6 10 2 2 7 7 7 17 12 12 18 8 8 15 8 8 16 12 12 21 16 16 22 19 19 22 20 20 21 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 23 10 23 23 5 7 7 6 8 8 12 13 13 14 15 15 17 18 18 3 11 11 13 24 24 14 25 26 25 26 26 16 19 19 10 27 27 7 11 11 17 28 28 18 20 20 15 29 29 16 30 30 21 31 31 22 32 32 22 33 33 21 34 34 108.7283 113.66 108.3006 112.1987 106.6924 106.9481 120.177 119.2879 120.4788 122.1198 118.4277 119.4484 120.7241 117.4458 121.7938 120.0952 120.408 119.4769 120.0604 119.5229 120.4161 123.7822 121.0745 114.9669 123.2521 118.2456 118.4707 115.1881 107.5871 108.2528 108.1967 107.7074 109.853 118.4029 124.8777 116.7193 121.7463 119.9473 118.306 120.2187 121.2242 118.5336 119.5053 121.5056 118.9858 120.1208 120.4975 119.3808 121.0153 120.4817 118.4931 121.7441 119.0396 119.2162 122.1673 121.297 116.5344 121.1452 120.5148 118.34 119.946 119.9287 120.1253 119.5244 120.1868 120.2888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 9 9 10 10 23 23 4 4 10 10 23 23 4 4 9 9 23 23 3 3 7 7 3 3 5 5 4 4 8 8 4 4 6 6 5 5 13 13 5 5 12 12 4 4 15 15 4 4 14 14 5 5 18 18 5 5 17 17 1 1 1 3 3 3 3 3 24 24 9 9 25 25 26 26 6 6 19 19 6 6 16 16 7 7 28 28 12 12 20 20 12 12 18 18 12 12 31 31 16 16 32 32 19 19 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 5 7 5 7 1 11 1 11 1 11 13 24 13 24 13 24 6 8 6 8 14 15 14 15 12 13 12 13 17 18 17 18 16 19 16 19 10 27 10 27 2 11 2 11 17 28 17 28 15 29 15 29 16 30 16 30 14 25 26 14 25 26 6 27 6 27 2 7 2 7 2 7 18 20 18 20 21 31 21 31 8 29 8 29 8 30 8 30 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -139.6698 43.0468 -13.9306 168.7859 104.7625 -72.521 130.2134 -54.5802 3.6284 178.8348 -113.1833 62.0231 10.9179 -171.1632 134.7939 -47.2872 -108.5478 69.371 7.1525 -173.594 -175.5967 3.6568 -7.803 173.826 174.9219 -3.449 -178.4633 3.6898 2.2906 -175.5563 -1.4864 178.7855 177.7876 -1.9405 -1.1755 178.6841 176.5763 -3.5641 -7.1471 172.6137 175.0306 -5.2086 163.6534 -18.0857 -17.9604 160.3005 0.9808 -179.697 -177.4002 1.922 -0.9352 -179.768 178.7904 -0.0424 0.5106 -179.5724 -179.2165 0.7005 -153.0473 86.2163 -32.4479 31.6041 -89.1323 152.2036 -0.6877 179.5478 -178.6021 1.6334 -176.3554 5.402 -55.9522 125.8051 62.7476 -115.4951 -0.2723 -179.9281 179.8567 0.2009 179.9772 -0.4537 -0.161 179.408 1.2095 -179.935 -178.1299 0.7256 0.6121 -179.3047 -179.7282 0.3549 -0.1162 179.8685 -179.7745 0.2102 0.0306 179.9382 -179.5578 0.3498 -0.0214 -179.9542 179.9936 0.0608 0.0639 179.9966 -179.8436 0.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10854 LenP2D= 35966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.57D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00252 0.01151 0.01410 0.01502 0.01625 0.01741 0.01791 0.01825 0.01878 0.01919 0.01935 0.01990 0.01996 0.02052 0.02074 0.02102 0.02105 0.02109 0.02116 0.02152 0.02178 0.02195 0.02206 0.02244 0.02628 0.02921 0.03705 0.04327 0.06154 0.06332 0.06967 0.09876 0.11509 0.14113 0.15526 0.15973 0.15996 0.16000 0.16001 0.16003 0.16018 0.16196 0.18039 0.19709 0.21361 0.21999 0.22328 0.22549 0.22779 0.23187 0.23850 0.24525 0.24638 0.24762 0.24964 0.25326 0.25872 0.27329 0.28558 0.29617 0.30515 0.31636 0.32574 0.33695 0.33922 0.34190 0.34361 0.34698 0.34950 0.34990 0.35096 0.35169 0.35255 0.35293 0.35337 0.35407 0.35833 0.38741 0.38992 0.40017 0.40566 0.42372 0.42597 0.42928 0.44462 0.45038 0.45328 0.45540 0.45839 0.45951 0.47129 0.49138 0.56219 0.88516 0.90802 RFO step: Lambda=-1.82110361D-08. 1 2 0.00026092 0.00000005 0.00000028 0.00000028 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 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 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 D102 D103 D104 D105 D106 2.36846 2.39237 2.89100 2.91996 2.84610 2.11698 2.72767 2.66476 2.71596 2.75219 2.71553 2.77188 2.80710 2.72546 2.72599 2.66861 2.86844 2.57435 2.06857 2.91216 2.10162 2.08267 2.75747 2.72354 2.06632 2.61197 2.06775 2.67648 2.72150 2.07081 2.07263 2.63195 2.06661 2.62730 2.07159 2.71314 2.06988 2.06971 1.93580 1.99268 1.84924 1.99135 1.80788 1.86981 2.07702 2.10994 2.09537 2.11644 2.07377 2.09273 2.09362 2.06392 2.12393 2.12620 2.10079 2.05587 2.08173 2.08308 2.11835 2.14775 2.15450 1.98082 2.12216 2.03957 2.12130 1.99760 1.87524 1.94366 1.85706 1.91177 1.87194 2.08216 2.14680 2.05421 2.13603 2.07505 2.07116 2.13830 2.08434 2.06042 2.10415 2.04742 2.13161 2.09052 2.08429 2.10833 2.10790 2.06892 2.10626 2.12250 2.08037 2.08031 2.11916 2.09189 2.07201 2.11216 2.06750 2.10352 2.10450 2.09306 2.08561 2.09204 2.10270 2.08844 -2.62327 0.56288 -0.34414 2.84202 1.70931 -1.38772 2.26502 -0.89167 -0.01481 3.11169 -2.04126 1.08524 0.31796 -2.84221 2.56947 -0.59071 -1.72365 1.39936 0.14641 -3.01934 -3.03937 0.07807 -0.13438 3.03473 3.05225 -0.06184 -3.10097 0.10258 0.06503 -3.01461 -0.03818 3.11088 3.07960 -0.05453 -0.03145 3.10421 3.04600 -0.10153 -0.14034 2.95399 3.06434 -0.12451 -3.10586 0.01881 0.00890 3.13357 0.00374 -3.13428 -3.11143 0.03374 -0.01899 3.13772 3.11499 -0.01149 0.01007 -3.13496 -3.12390 0.01426 -2.35087 1.87445 -0.17070 0.80589 -1.25198 2.98605 -0.08344 3.10531 3.07761 -0.01683 2.76459 -0.36062 -1.45041 1.70757 0.56768 -2.55752 -0.01277 3.13951 3.13444 0.00354 -3.13688 -0.01239 -0.00114 3.12336 0.03682 -3.12021 -3.10853 0.01762 0.02349 -3.11468 -3.12894 0.01608 -0.00218 3.13995 -3.13297 0.00916 -0.00270 3.13524 -3.12739 0.01055 -0.00166 -3.14095 3.13938 0.00009 0.00415 -3.13973 -3.13381 0.00550 -0.00002 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00001 0.00000 -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 0.00000 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 -0.00003 0.00004 -0.00001 0.00006 -0.00004 -0.00002 -0.00003 0.00003 -0.00001 -0.00011 0.00000 0.00002 -0.00008 0.00003 -0.00001 0.00001 -0.00009 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00010 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00002 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00003 0.00003 -0.00006 -0.00006 0.00007 -0.00001 0.00007 0.00005 -0.00012 0.00006 -0.00003 0.00007 -0.00005 -0.00008 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-0.00003 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00010 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00008 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00006 -0.00008 0.00001 0.00001 -0.00002 -0.00001 -0.00006 0.00008 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00011 0.00008 0.00011 0.00007 0.00017 0.00014 0.00009 -0.00006 0.00008 -0.00007 0.00011 -0.00004 -0.00013 -0.00015 -0.00012 -0.00014 -0.00021 -0.00023 0.00005 0.00003 0.00009 0.00006 -0.00009 -0.00004 -0.00013 -0.00008 0.00004 -0.00018 0.00006 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00006 -0.00004 0.00017 0.00018 0.00017 0.00018 -0.00005 -0.00004 0.00007 0.00012 0.00002 0.00007 0.00003 0.00002 0.00008 0.00008 -0.00005 -0.00004 -0.00005 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00007 0.00001 -0.00002 0.00008 0.00016 0.00013 -0.00001 -0.00002 0.00002 0.00000 -0.00009 -0.00014 -0.00019 -0.00024 -0.00018 -0.00023 0.00003 -0.00001 0.00001 -0.00002 -0.00008 0.00005 -0.00006 0.00007 0.00004 0.00003 0.00004 0.00003 0.00001 -0.00003 0.00004 0.00001 0.00008 0.00000 0.00004 -0.00003 0.00009 0.00008 -0.00004 -0.00005 -0.00005 -0.00009 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00007 -0.00004 0.00016 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00009 -0.00001 -0.00002 -0.00012 0.00001 0.00002 0.00001 -0.00008 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00009 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00005 -0.00005 0.00000 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00000 0.00004 0.00002 0.00003 -0.00005 -0.00005 0.00013 -0.00009 0.00008 0.00006 -0.00014 0.00005 -0.00008 0.00015 -0.00007 -0.00008 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00009 0.00009 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00038 0.00030 0.00031 0.00023 0.00038 0.00030 -0.00007 -0.00012 -0.00002 -0.00008 0.00003 -0.00003 -0.00035 -0.00046 -0.00039 -0.00050 -0.00047 -0.00058 -0.00001 -0.00001 0.00007 0.00007 -0.00013 -0.00003 -0.00022 -0.00011 0.00003 -0.00027 0.00003 -0.00026 0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00006 0.00025 0.00025 0.00024 0.00036 -0.00006 0.00006 -0.00022 -0.00020 -0.00032 -0.00030 0.00007 0.00005 0.00017 0.00015 -0.00007 -0.00003 -0.00005 -0.00001 -0.00001 0.00005 -0.00003 0.00003 -0.00026 -0.00014 -0.00020 -0.00019 -0.00008 -0.00014 0.00007 -0.00005 0.00018 0.00007 0.00032 0.00030 0.00020 0.00018 0.00015 0.00013 0.00004 0.00000 0.00005 0.00000 -0.00008 0.00009 -0.00008 0.00008 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00007 0.00004 -0.00002 0.00007 -0.00003 0.00002 -0.00007 0.00010 0.00010 -0.00006 -0.00006 -0.00005 -0.00009 0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00000 2.36842 2.39244 2.89095 2.92012 2.84608 2.11696 2.72765 2.66479 2.71596 2.75211 2.71552 2.77186 2.80698 2.72547 2.72601 2.66862 2.86836 2.57435 2.06858 2.91217 2.10164 2.08264 2.75738 2.72353 2.06632 2.61196 2.06774 2.67653 2.72149 2.07081 2.07261 2.63196 2.06661 2.62732 2.07158 2.71313 2.06988 2.06971 1.93581 1.99267 1.84934 1.99130 1.80783 1.86981 2.07708 2.10989 2.09536 2.11643 2.07378 2.09273 2.09360 2.06395 2.12392 2.12616 2.10080 2.05592 2.08175 2.08311 2.11830 2.14771 2.15464 1.98074 2.12224 2.03963 2.12116 1.99765 1.87516 1.94381 1.85698 1.91170 1.87197 2.08218 2.14676 2.05423 2.13599 2.07508 2.07118 2.13830 2.08426 2.06051 2.10412 2.04744 2.13161 2.09053 2.08432 2.10829 2.10790 2.06893 2.10625 2.12245 2.08041 2.08032 2.11913 2.09194 2.07200 2.11213 2.06755 2.10351 2.10452 2.09306 2.08560 2.09204 2.10272 2.08842 -2.62289 0.56318 -0.34382 2.84225 1.70969 -1.38742 2.26495 -0.89179 -0.01483 3.11161 -2.04123 1.08521 0.31761 -2.84267 2.56908 -0.59121 -1.72412 1.39878 0.14640 -3.01935 -3.03930 0.07814 -0.13451 3.03470 3.05203 -0.06195 -3.10095 0.10231 0.06506 -3.01487 -0.03816 3.11088 3.07962 -0.05453 -0.03150 3.10415 3.04626 -0.10128 -0.14010 2.95436 3.06428 -0.12445 -3.10607 0.01861 0.00858 3.13327 0.00380 -3.13423 -3.11127 0.03389 -0.01905 3.13770 3.11494 -0.01150 0.01005 -3.13491 -3.12393 0.01429 -2.35112 1.87432 -0.17090 0.80569 -1.25205 2.98592 -0.08336 3.10527 3.07779 -0.01676 2.76491 -0.36032 -1.45022 1.70775 0.56783 -2.55740 -0.01273 3.13951 3.13449 0.00354 -3.13696 -0.01230 -0.00122 3.12344 0.03685 -3.12023 -3.10848 0.01763 0.02348 -3.11474 -3.12891 0.01606 -0.00211 3.13992 -3.13295 0.00909 -0.00260 3.13534 -3.12745 0.01049 -0.00171 -3.14104 3.13942 0.00010 0.00412 -3.13973 -3.13384 0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.001628 0.000261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.860453e-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 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 15 15 16 16 17 18 19 19 20 20 21 21 22 9 14 4 9 10 23 5 7 6 8 12 13 14 15 17 18 11 13 24 14 25 26 16 19 27 17 28 18 20 29 30 21 31 22 32 22 33 34 1.2533 1.266 1.5298 1.5452 1.5061 1.1203 1.4434 1.4101 1.4372 1.4564 1.437 1.4668 1.4855 1.4423 1.4425 1.4122 1.5179 1.3623 1.0946 1.541 1.1121 1.1021 1.4592 1.4412 1.0935 1.3822 1.0942 1.4163 1.4402 1.0958 1.0968 1.3928 1.0936 1.3903 1.0962 1.4357 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 10 3 3 5 4 4 6 5 5 12 4 4 14 5 5 17 1 1 3 3 3 13 9 9 9 14 14 25 6 6 16 6 6 10 2 2 7 7 7 17 12 12 18 8 8 15 8 8 16 12 12 21 16 16 22 19 19 22 20 20 21 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 23 10 23 23 5 7 7 6 8 8 12 13 13 14 15 15 17 18 18 3 11 11 13 24 24 14 25 26 25 26 26 16 19 19 10 27 27 7 11 11 17 28 28 18 20 20 15 29 29 16 30 30 21 31 31 22 32 32 22 33 33 21 34 34 110.9134 114.1719 105.9535 114.096 103.5838 107.1322 119.0045 120.8905 120.0557 121.2629 118.8183 119.9043 119.9554 118.2537 121.6922 121.8225 120.3667 117.7929 119.2745 119.3517 121.3724 123.0573 123.444 113.4927 121.5909 116.8585 121.5417 114.4539 107.4436 111.3637 106.4016 109.5366 107.2544 119.2991 123.0026 117.6974 122.3853 118.8917 118.669 122.5158 119.4241 118.0531 120.5588 117.3088 122.1321 119.7779 119.4208 120.7984 120.7739 118.5404 120.68 121.6103 119.1964 119.193 121.419 119.8567 118.7172 121.018 118.459 120.523 120.5791 119.9237 119.4969 119.8652 120.4757 119.659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 9 9 10 10 23 23 4 4 10 10 23 23 4 4 9 9 23 23 3 3 7 7 3 3 5 5 4 4 8 8 4 4 6 6 5 5 13 13 5 5 12 12 4 4 15 15 4 4 14 14 5 5 18 18 5 5 17 17 1 1 1 3 3 3 3 3 24 24 9 9 25 25 26 26 6 6 19 19 6 6 16 16 7 7 28 28 12 12 20 20 12 12 18 18 12 12 31 31 16 16 32 32 19 19 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 5 7 5 7 1 11 1 11 1 11 13 24 13 24 13 24 6 8 6 8 14 15 14 15 12 13 12 13 17 18 17 18 16 19 16 19 10 27 10 27 2 11 2 11 17 28 17 28 15 29 15 29 16 30 16 30 14 25 26 14 25 26 6 27 6 27 2 7 2 7 2 7 18 20 18 20 21 31 21 31 8 29 8 29 8 30 8 30 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -150.3024 32.2508 -19.7175 162.8357 97.9362 -79.5106 129.7761 -51.0887 -0.8485 178.2867 -116.9553 62.1798 18.218 -162.8467 147.2196 -33.8451 -98.7578 80.1775 8.3884 -172.9954 -174.143 4.4732 -7.6991 173.8771 174.8808 -3.543 -177.6727 5.8771 3.726 -172.7242 -2.1873 178.2402 176.4481 -3.1244 -1.8019 177.8579 174.523 -5.8171 -8.041 169.2513 175.5737 -7.134 -177.9525 1.0775 0.5101 179.5402 0.214 -179.5809 -178.272 1.9331 -1.0879 179.7783 178.4757 -0.6581 0.5767 -179.6197 -178.9865 0.8171 -134.6947 107.3982 -9.7803 46.1739 -71.7331 171.0883 -4.7806 177.9214 176.334 -0.9641 158.3992 -20.6618 -83.1025 97.8365 32.5258 -146.5352 -0.7317 179.8807 179.5905 0.2028 -179.7301 -0.7096 -0.0651 178.9554 2.1098 -178.775 -178.1055 1.0098 1.3458 -178.4578 -179.2752 0.9212 -0.1248 179.9059 -179.506 0.5247 -0.1546 179.636 -179.186 0.6047 -0.0953 -179.9634 179.8734 0.0052 0.2376 -179.8931 -179.5539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,17,15,13,10,18,11,16,8,12,6,7,3,14,9,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s5;s1s3;s3;s9;s6;s6s10;s2s7s11;s7;s12;s8s15;s8s16;s12;s16;s19;s20s21;s3;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721913 0.000000 2.429670 4.081113 0.000000 3.495994 3.598932 1.512487 0.000000 4.532839 4.796336 2.539450 1.416690 0.000000 4.772339 6.066024 2.939380 2.484826 1.422701 0.000000 4.006304 2.354715 2.517603 1.404427 2.449039 3.761788 0.000000 5.732168 5.022701 3.819697 2.429363 1.411163 2.447356 2.802083 0.000000 1.229458 3.691528 1.520706 2.465191 3.690929 4.201422 2.867127 4.827751 0.000000 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13251 0.85915 0.97878 0.85190 1.27838 1.08554 1.01932 0.40390 0.25252 0.29447 1.13247 0.85919 0.97411 0.85224 1.24183 1.18786 0.96280 0.33425 0.30276 0.33365 1.17415 0.81397 0.72391 0.64198 0.89661 0.89286 0.91646 0.11017 0.05397 0.17790 1.17433 0.81358 0.75187 0.42655 0.93436 0.89912 0.76618 -0.12072 -0.05809 0.14829 1.17422 0.81360 0.74812 0.47552 0.92802 0.93363 0.79692 0.01632 -0.01147 0.21803 1.17432 0.81370 0.74853 0.50549 0.92413 0.91386 0.76776 -0.16961 -0.13634 0.20467 1.17425 0.81374 0.75010 0.44278 0.90964 0.93428 0.80816 -0.07027 -0.17879 0.23672 1.17425 0.81367 0.75805 0.37802 0.95001 0.93245 0.77691 -0.13586 -0.40549 0.19116 1.17462 0.81376 0.79568 0.33376 0.88418 0.83830 0.74183 0.05036 0.05943 0.10624 1.17437 0.81399 0.75159 0.51328 0.92560 0.93140 0.75222 0.01144 0.12768 0.21575 1.17415 0.81405 0.72881 0.65275 0.91040 0.87913 0.95108 0.14814 0.09574 0.25650 1.17426 0.81370 0.75206 0.43400 0.92844 0.92723 0.78751 -0.10070 -0.11041 0.21270 1.17434 0.81394 0.75098 0.52988 0.94812 0.91668 0.76982 0.13305 0.11986 0.24642 1.17454 0.81371 0.78878 0.35210 0.91564 0.89275 0.69152 0.11244 0.09575 0.17107 1.17433 0.81394 0.75059 0.56608 0.94892 0.93991 0.74865 0.15418 0.12083 0.22357 1.17426 0.81367 0.75720 0.40699 0.94513 0.93442 0.77393 -0.09251 -0.38269 0.19133 1.17432 0.81391 0.74936 0.57929 0.93373 0.93992 0.76289 0.14812 0.16823 0.24246 1.17429 0.81380 0.74591 0.61476 0.93065 0.94017 0.76936 0.34939 0.23810 0.24953 1.17433 0.81397 0.75098 0.54455 0.92435 0.94313 0.76122 0.03112 0.19468 0.24255 1.17433 0.81393 0.75245 0.55517 0.92505 0.94790 0.76104 0.07922 0.21358 0.24304 1.17436 0.81406 0.75482 0.51860 0.93603 0.93684 0.75776 0.07342 0.05513 0.23938 1.17436 0.81407 0.75499 0.52615 0.95137 0.92724 0.75423 0.14726 -0.03374 0.23565 0.50658 0.21347 0.51620 0.23409 0.50360 0.22358 0.50445 0.20635 0.52235 0.24084 0.51444 0.20121 0.51944 0.22642 0.51849 0.22857 0.52222 0.24532 0.52001 0.22746 0.51980 0.24152 0.52032 0.23900 3.9729 0.3188 -1.2695 4.1830 -124.3024 -121.8682 -129.5466 -4.6933 4.3438 -8.7030 0.9366 3.3709 -4.3075 -4.6933 4.3438 -8.7030 143.0210 -28.9009 -2.1145 65.4233 36.8794 -2.0884 -20.6224 -2.2150 -10.0303 21.2604 -6348.2081 -1950.5347 -214.9734 -199.0542 18.7463 68.8697 -58.6675 -0.5939 12.4971 -1531.4494 -1182.7619 -419.9585 -97.3262 40.1344 3.1505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,17,15,13,10,18,11,16,8,12,6,7,3,14,9,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s5;s1s3;s3;s9;s6;s6s10;s2s7s11;s7;s12;s8s15;s8s16;s12;s16;s19;s20s21;s3;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648949 0.000000 2.463978 4.249590 0.000000 3.573063 3.687415 1.529849 0.000000 4.691937 4.883947 2.562289 1.443419 0.000000 4.949016 6.166030 2.939109 2.510432 1.437222 0.000000 4.037757 2.414754 2.558123 1.410128 2.471994 3.790296 0.000000 5.934389 5.099666 3.891491 2.496239 1.456398 2.504758 2.853906 0.000000 1.253335 3.708104 1.545176 2.532907 3.818129 4.328364 2.909201 4.997613 0.000000 2.862227 5.691523 1.506092 2.548664 2.884108 2.479496 3.843115 4.339019 2.560488 0.000000 2.443743 2.427848 2.561556 2.958267 4.399084 5.268577 2.595100 5.277510 1.517914 3.911569 0.000000 6.337647 7.369563 4.371075 3.817657 2.488588 1.436999 4.959923 2.882050 5.761203 3.786040 6.672905 0.000000 4.112814 6.451866 2.504742 2.884159 2.492598 1.466815 4.285747 3.829587 3.770169 1.362285 5.014539 2.535984 0.000000 3.637077 1.265990 2.984256 2.530621 3.847075 5.035255 1.485454 4.337286 2.572071 4.429136 1.541048 6.312581 5.218277 0.000000 5.420868 2.846106 3.882572 2.474835 2.863198 4.298464 1.442250 2.455949 4.336562 5.015356 3.906088 5.157252 5.164796 2.506903 0.000000 7.302044 7.497592 5.248471 4.311832 2.869127 2.499296 5.144026 2.469184 6.592869 4.978679 7.267596 1.459192 3.856841 6.606545 4.924805 0.000000 6.211862 4.227614 4.383780 2.857979 2.501331 3.814392 2.453078 1.442534 5.177934 5.206840 5.047469 4.324118 4.987853 3.784472 1.382193 3.792692 0.000000 7.104213 6.484361 5.034555 3.783744 2.476196 2.865965 4.265993 1.412167 6.251703 5.170806 6.654648 2.487579 4.328519 5.749184 3.748263 1.416332 2.489205 0.000000 7.060451 8.677302 5.286483 5.038160 3.828987 2.529474 6.281538 4.321632 6.660418 4.352473 7.741571 1.441236 2.995462 7.563358 6.579903 2.482216 5.763859 3.781530 0.000000 8.674481 8.872805 6.651620 5.751701 4.309138 3.811044 6.550622 3.785037 8.010258 6.261582 8.707748 2.503565 5.037915 8.022825 6.211074 1.440153 4.972666 2.483707 2.836600 0.000000 8.434873 9.840259 6.642378 6.271478 4.959527 3.798957 7.430568 5.146443 8.025132 5.745125 9.061765 2.471790 4.387403 8.779688 7.543728 2.847389 6.556402 4.263700 1.392767 2.445863 0.000000 9.168469 9.932151 7.240762 6.579189 5.159780 4.311045 7.551561 4.932789 8.630737 6.581114 9.499158 2.874475 5.253008 8.987838 7.388128 2.463850 6.224412 3.755457 2.456758 1.390309 1.435730 0.000000 3.088050 4.439348 1.120259 2.130148 3.093363 3.458577 2.951666 4.325157 2.110843 2.125400 2.744660 4.808826 3.061378 3.240908 4.224888 5.659136 4.756040 5.442299 5.676249 7.029554 7.004235 7.604463 0.000000 2.617780 6.285403 2.226257 3.522489 3.973225 3.480302 4.707618 5.425782 2.753155 1.094642 4.219608 4.682233 2.148075 5.044286 5.970888 5.961450 6.258933 6.237788 5.018562 7.182872 6.394942 7.369487 2.678606 0.000000 3.056946 2.864823 2.877264 3.425532 4.835429 5.659577 3.124004 5.723951 2.133772 4.234109 1.112131 7.052923 5.371642 2.139986 4.382684 7.669408 5.504012 7.081277 8.083739 9.097649 9.404390 9.866147 2.602607 4.488497 0.000000 2.616176 2.602324 3.516167 3.931244 5.349755 6.205028 3.445543 6.178209 2.176582 4.728294 1.102099 7.608205 5.878923 2.173790 4.629768 8.200511 5.847267 7.560254 8.656723 9.637239 9.982664 10.431172 3.775106 4.879831 1.782854 0.000000 4.752517 7.510313 3.490903 3.971880 3.472590 2.212926 5.367484 4.698000 4.628790 2.116770 5.972037 2.766111 1.093452 6.273042 6.214637 4.208526 5.946705 4.960380 2.665994 5.166736 3.997540 5.091894 3.989161 2.459689 6.319088 6.778908 0.000000 5.995756 2.474077 4.728970 3.442616 3.956148 5.390979 2.173799 3.463018 4.929119 5.967757 4.192696 6.233026 6.217160 2.659227 1.094204 5.914343 2.171763 4.656096 7.661479 7.139257 8.593942 8.367452 5.007145 6.866699 4.637267 4.739636 7.274486 0.000000 7.273608 4.892684 5.478383 3.953594 3.487067 4.689188 3.453182 2.189120 6.246202 6.270969 6.023850 4.952343 5.959317 4.664207 2.158000 4.125081 1.095826 2.712207 6.359645 5.073347 6.969665 6.417851 5.816603 7.331805 6.462630 6.768948 6.866391 2.523413 0.000000 8.045225 6.924852 6.009001 4.663004 3.469901 3.962624 4.901775 2.169846 7.156598 6.242176 7.414536 3.479391 5.424286 6.353311 4.088456 2.173548 2.712107 1.096788 4.653865 2.703233 4.893167 4.088891 6.386436 7.314847 7.841246 8.285064 6.039461 4.818311 2.472239 0.000000 6.693884 8.879353 5.127168 5.200101 4.206860 2.780274 6.544677 4.989399 6.438499 3.960088 7.655399 2.200553 2.668716 7.696760 7.058143 3.480738 6.412448 4.679007 1.093601 3.929762 2.144633 3.440007 5.494805 4.423196 7.963239 8.538080 1.994500 8.151412 7.122805 5.625625 0.000000 9.447066 9.175542 7.399415 6.345664 4.930974 4.682383 6.959257 4.108754 8.717891 7.160548 9.280358 3.488986 5.998358 8.443502 6.398553 2.186419 5.065189 2.699615 3.932806 1.096240 3.446698 2.163988 7.763034 8.126083 9.677437 10.195587 6.208232 7.221501 4.926245 2.454254 5.025994 0.000000 9.082676 10.811264 7.411055 7.190892 5.938439 4.685628 8.406723 6.218829 8.770298 6.371692 9.891574 3.462324 5.033586 9.714569 8.593061 3.942669 7.637656 5.358984 2.159071 3.431649 1.095336 2.193105 7.747840 6.885465 10.212199 10.798202 4.441046 9.653151 8.064747 5.969339 2.464673 4.345115 0.000000 10.251940 10.956251 8.335140 7.656767 6.229441 5.406259 8.592503 5.906483 9.725095 7.658401 10.585438 3.969588 6.321128 10.041501 8.351478 3.459651 7.132938 4.643848 3.441206 2.162658 2.194794 1.095245 8.683266 8.420914 10.948740 11.516029 6.095261 9.296486 7.216138 4.791656 4.330944 2.502549 2.517021 0.000000 0.6365184 0.1950396 0.1512177 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= 236 236 236 236 237 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10810 LenP2D= 35708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.71D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.240624014090 -918.338131913547 -0.097507899457 -918.409675528937 -0.071543615391 -917.915569002826 0.494106526111 -918.536749481337 -0.621180478512 -918.566095278013 -0.029345796675 -918.570880406456 -0.004785128443 -918.571202253984 -0.000321847529 -918.571231932287 -0.000029678303 -918.571235129039 -0.000003196752 -918.571203874363 0.000031254677 -918.571203700566 0.000000173797 -918.571204060666 -0.000000360100 -918.571204138839 -0.000000078173 -918.571204202467 -0.000000063627 -918.571204206851 -0.000000004384 -918.571204207069 -0.000000000218 -918.571204207095 -0.000000000026 -918.571204207060 0.000000000035 -918.571204207 19 9.153700453364e+02 -5.389895218785e+03 1.930104115877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56306050e+00 1.25430322e-01 -4.99453728e-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 8 8 6 6 6 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 -0.000377095 0.030338665 0.021954846 -0.040817123 -0.038496178 -0.005278078 0.011406370 0.004750999 0.006882456 -0.010375039 0.002058270 -0.001938949 0.002185257 0.019792492 -0.003010244 -0.000725547 0.022714377 -0.000239159 -0.009386716 0.032056531 -0.000535711 0.018721124 -0.015447774 0.002244590 -0.009862297 -0.015766677 -0.018500592 -0.012629018 0.009276821 -0.004056458 0.008422920 -0.000546247 0.004861779 -0.012853955 0.016094671 -0.001594654 0.020216451 -0.018941957 0.000597257 0.034269184 0.018736977 -0.001458017 0.023144426 -0.031730624 0.004560298 -0.004335771 -0.023093526 0.001630415 -0.027154199 -0.018063118 0.001088205 0.001544692 -0.009495551 0.001234180 0.010711301 0.016003023 -0.000648584 0.028223804 -0.002490804 0.001360099 -0.016204957 0.030052980 -0.003802742 0.007078744 -0.033305698 0.003636811 -0.006048712 -0.001455828 -0.009415223 -0.006329649 0.003748175 0.001284501 -0.008299449 0.002370111 -0.003561853 -0.008963414 0.001817769 0.002197979 0.007112131 0.004338361 0.000328596 -0.007144470 -0.000484193 -0.000668327 0.004372527 -0.003541309 0.000394808 0.001284148 -0.003433416 0.000617169 -0.004714023 0.004670204 -0.000627024 -0.001998019 -0.005648305 0.000383587 0.003260653 0.005349543 -0.000468373 0.006265718 -0.002228766 0.000546414 0.040817123 0.013572410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.591509146825 -918.591523997756 -0.000014850931 -918.591523827093 0.000000170663 -918.591524119208 -0.000000292115 -918.591524184725 -0.000000065516 -918.591524194949 -0.000000010224 -918.591524196305 -0.000000001357 -918.591524196444 -0.000000000138 -918.591524196478 -0.000000000035 -918.591524196454 0.000000000024 -918.591524196 10 9.140423730535e+02 -5.344011327526e+03 1.907904871297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779422 -18.760637 -10.013035 -10.000543 -9.952784 -9.948316 -9.940405 -9.939329 -9.935775 -9.935668 -9.934377 -9.931825 -9.926962 -9.925590 -9.923119 -9.922485 -9.922080 -9.921640 -9.920789 -9.920242 -9.919997 -9.918400 -0.976730 -0.956091 -0.830270 -0.800148 -0.772550 -0.760222 -0.728723 -0.714804 -0.695242 -0.689983 -0.677166 -0.641719 -0.603389 -0.583373 -0.574616 -0.550039 -0.541306 -0.522484 -0.493603 -0.481813 -0.475697 -0.462592 -0.449762 -0.447374 -0.431681 -0.424458 -0.415216 -0.407797 -0.398982 -0.393310 -0.388240 -0.386317 -0.375669 -0.369388 -0.366347 -0.360702 -0.355592 -0.351873 -0.339367 -0.331645 -0.323312 -0.320488 -0.310429 -0.303893 -0.295375 -0.281177 -0.249870 -0.245692 -0.237610 -0.227085 -0.209561 -0.186233 -0.121782 -0.088886 -0.084497 -0.056969 -0.051269 -0.034611 0.007007 0.029824 0.069041 0.081547 0.088610 0.094175 0.097960 0.103367 0.111515 0.116446 0.119159 0.128386 0.132178 0.138741 0.140893 0.150662 0.160678 0.165289 0.172957 0.179231 0.184119 0.194791 0.197424 0.202688 0.209189 0.216752 0.223538 0.226950 0.231712 0.244442 0.249428 0.260569 0.264493 0.264966 0.270793 0.281415 0.288521 0.291644 0.296651 0.303366 0.305143 0.309213 0.316067 0.318446 0.319894 0.327434 0.332550 0.336577 0.341599 0.348791 0.352769 0.357220 0.360227 0.362170 0.369756 0.377003 0.382384 0.385936 0.386993 0.396965 0.397361 0.406106 0.410345 0.416009 0.425857 0.427604 0.436780 0.439972 0.454841 0.457630 0.461962 0.472603 0.475684 0.493635 0.497091 0.503417 0.510523 0.513955 0.518599 0.540021 0.546605 0.555696 0.572822 0.573606 0.587092 0.597368 0.609188 0.613221 0.624664 0.630338 0.642599 0.648482 0.661134 0.683678 0.685121 0.707387 0.726597 0.743482 0.769084 0.780463 0.795572 0.807220 0.829946 0.837225 0.847149 0.866462 0.871301 0.903929 0.912695 0.936923 0.948328 0.958344 0.960001 0.974515 0.980097 0.987350 0.989085 1.007818 1.017376 1.044723 1.051911 1.089297 1.103412 1.122455 1.130222 1.147652 1.175686 1.185373 1.202026 1.224439 1.243361 1.270534 1.280357 1.289999 1.353925 1.380418 1.394956 1.424035 1.453624 1.498793 1.641684 1.694411 22.237686 22.431696 22.471421 22.488478 22.515183 22.533259 22.556794 22.599715 22.617940 22.628496 22.642073 22.661633 22.677412 22.709367 22.736635 22.752536 22.754941 22.778094 22.789761 22.809167 41.514186 41.548045 29.116726 29.116994 15.955839 15.955546 15.952923 15.954793 15.953067 15.952182 15.953078 15.952790 15.952920 15.952221 15.953063 15.954421 15.953859 15.955306 15.954596 15.954877 15.954131 15.952377 15.953399 15.953830 2.642220 2.619380 1.474788 1.498415 1.510871 1.549279 1.551641 1.586633 1.659315 1.668439 1.632765 1.692787 1.511715 1.497547 1.470015 1.549624 1.649882 1.533805 1.200313 1.395399 1.388470 1.415690 1.339606 1.162530 1.362669 1.202998 1.275299 1.504756 1.561010 1.483322 1.421717 1.566053 1.197580 1.662138 1.681874 1.402118 1.507296 1.588688 1.388573 1.487793 1.450134 1.522907 1.625344 1.185193 1.502239 1.267454 1.207826 1.246312 1.292369 2.197458 2.387636 1.332366 1.534664 1.640882 2.074359 1.448676 1.454477 1.612550 1.546393 1.661502 1.392715 1.306340 1.254470 1.548289 1.367377 1.269593 1.365930 1.365268 1.212907 1.330970 1.377736 1.410841 1.717137 1.556016 1.478607 1.508776 1.539417 1.362361 1.515251 1.227220 1.637466 1.440620 1.223216 1.164617 1.409657 1.254259 1.274927 1.307780 1.978421 1.532369 1.444983 1.564869 1.475558 1.590624 1.567992 1.673782 1.763662 1.772230 1.762860 1.581679 1.913678 1.966458 1.656002 1.603013 1.665121 1.601277 1.851804 1.621232 1.690337 1.846080 1.573310 1.726127 1.832057 1.615964 1.894488 1.971286 1.937888 1.732372 1.906169 2.194000 1.914130 1.758820 2.010399 2.048294 2.055030 2.038894 2.217184 2.099126 2.316887 2.261360 1.797392 1.977216 1.849877 2.532541 1.905081 1.942863 2.538439 2.169188 1.769607 2.773880 2.510968 1.916032 2.109245 2.094251 2.616500 2.411023 2.393842 2.671486 2.525972 2.523935 3.018242 2.936380 2.808809 2.155829 2.067928 2.225313 2.322902 2.353921 2.320105 2.481937 2.316203 2.365061 2.566718 2.592911 2.570349 2.797733 2.640189 2.830974 2.806246 2.620729 2.804865 2.890967 2.880704 2.896866 2.862024 2.912791 2.981284 2.962699 2.931209 2.899818 2.769530 2.917443 2.644732 2.827723 2.838568 3.051483 2.873783 2.746604 3.056437 3.172350 2.841073 3.170496 2.785378 2.903826 2.845437 2.896242 2.914805 2.981201 5.141655 5.164087 57.414569 57.411376 57.411503 57.400435 57.409605 57.405443 57.397298 57.409106 57.412664 57.388136 57.412696 57.395132 57.407078 57.404549 57.395988 57.400756 57.395151 57.392279 57.396193 57.382186 105.844546 105.842987 9.140423730535D+02 PT4641.500S 2017-07-30T14:45:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C 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 -0.156455 -0.181162 -0.401990 0.264542 -0.092905 0.253497 0.179380 0.566828 0.201818 -0.217330 -0.610757 0.181212 -0.403112 -0.008286 -0.440991 0.478245 -0.512244 -0.825968 -0.380883 -0.465720 -0.260413 -0.251587 0.279947 0.249719 0.272824 0.289197 0.236817 0.284348 0.254138 0.252938 0.232455 0.252529 0.238684 0.240683 0.00000 -9.94832 -9.94041 -9.93933 -9.93578 -9.93567 -9.93438 -9.93182 -9.92696 -9.92559 -9.92312 -9.92249 -9.92208 -9.92164 -9.92079 -9.92024 -9.92000 -9.91840 -0.97673 -0.95609 -0.83027 -0.80015 -0.77255 -0.76022 -0.72872 -0.71480 -0.69524 -0.68998 -0.67717 -0.64172 -0.60339 -0.58337 -0.57462 -0.55004 -0.54131 -0.52248 -0.49360 -0.48181 -0.47570 -0.46259 -0.44976 -0.44737 -0.43168 -0.42446 -0.41522 -0.40780 -0.39898 -0.39331 -0.38824 -0.38632 -0.37567 -0.36939 -0.36635 -0.36070 -0.35559 -0.35187 -0.33937 -0.33164 -0.32331 -0.32049 -0.31043 -0.30389 -0.29538 -0.28118 -0.24987 -0.24569 -0.23761 -0.22708 -0.20956 -0.18623 -0.12178 -0.08889 -0.08450 -0.05697 -0.05127 -0.03461 0.00701 0.02982 0.06904 0.08155 0.08861 0.09417 0.09796 0.10337 0.11151 0.11645 0.11916 0.12839 0.13218 0.13874 0.14089 0.15066 0.16068 0.16529 0.17296 0.17923 0.18412 0.19479 0.19742 0.20269 0.20919 0.21675 0.22354 0.22695 0.23171 0.24444 0.24943 0.26057 0.26449 0.26497 0.27079 0.28142 0.28852 0.29164 0.29665 0.30337 0.30514 0.30921 0.31607 0.31845 0.31989 0.32743 0.33255 0.33658 0.34160 0.34879 0.35277 0.35722 0.36023 0.36217 0.36976 0.37700 0.38238 0.38594 0.38699 0.39697 0.39736 0.40611 0.41035 0.41601 0.42586 0.42760 0.43678 0.43997 0.45484 0.45763 0.46196 0.47260 0.47568 0.49363 0.49709 0.50342 0.51052 0.51395 0.51860 0.54002 0.54660 0.55570 0.57282 0.57361 0.58709 0.59737 0.60919 0.61322 0.62466 0.63034 0.64260 0.64848 0.66113 0.68368 0.68512 0.70739 0.72660 0.74348 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13256 0.85911 0.98152 0.86143 1.30353 1.06837 0.98976 0.41066 0.26347 0.29956 1.13255 0.85913 0.97717 0.86797 1.21418 1.17648 0.97139 0.34081 0.31912 0.35161 1.17422 0.81399 0.72200 0.65616 0.88531 0.88186 0.90735 0.09935 0.05065 0.17868 1.17438 0.81359 0.75167 0.46021 0.92535 0.89376 0.75389 -0.09699 -0.06627 0.15639 1.17430 0.81366 0.74363 0.53291 0.91222 0.91576 0.78876 -0.01265 -0.04590 0.22127 1.17433 0.81371 0.74941 0.50225 0.92232 0.91319 0.76493 -0.15154 -0.15388 0.21259 1.17430 0.81379 0.74543 0.49899 0.89965 0.91954 0.80440 -0.07811 -0.17519 0.24179 1.17434 0.81374 0.75387 0.44545 0.93551 0.90974 0.76480 -0.13152 -0.40106 0.19889 1.17468 0.81380 0.79330 0.35473 0.89707 0.82390 0.71687 0.05432 0.06097 0.11485 1.17440 0.81402 0.75205 0.53569 0.91746 0.92587 0.74511 0.01480 0.14020 0.21125 1.17421 0.81404 0.72580 0.69829 0.91547 0.86581 0.93011 0.17585 0.10637 0.23397 1.17433 0.81373 0.74858 0.49169 0.91935 0.91097 0.77748 -0.08947 -0.13811 0.21921 1.17435 0.81397 0.74915 0.54792 0.94250 0.91273 0.76979 0.11939 0.10571 0.24991 1.17461 0.81374 0.78679 0.38207 0.90460 0.87425 0.68604 0.08668 0.07963 0.17705 1.17437 0.81396 0.75173 0.56958 0.95023 0.92166 0.74134 0.13946 0.12583 0.22209 1.17435 0.81375 0.75356 0.46201 0.92905 0.91562 0.76280 -0.09479 -0.38473 0.19950 1.17436 0.81395 0.74908 0.58527 0.92910 0.92982 0.76137 0.14784 0.15870 0.24498 1.17432 0.81385 0.74546 0.62027 0.92248 0.93542 0.76727 0.35292 0.22879 0.25542 1.17436 0.81398 0.75148 0.54823 0.92294 0.93534 0.75842 0.03117 0.17536 0.24476 1.17437 0.81397 0.75256 0.56252 0.91198 0.94469 0.75774 0.08583 0.20186 0.24789 1.17441 0.81410 0.75362 0.54339 0.93288 0.92030 0.75132 0.06728 0.05693 0.24433 1.17441 0.81412 0.75472 0.54394 0.94564 0.91116 0.74737 0.14042 -0.02779 0.24016 0.49764 0.23638 0.51088 0.23230 0.49764 0.24311 0.50263 0.20447 0.51768 0.25290 0.50949 0.20745 0.51537 0.23344 0.51488 0.23308 0.51869 0.25337 0.51596 0.23492 0.51557 0.25227 0.51550 0.25066 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 O O C C C 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 -0.169978 -0.210407 -0.369564 0.234016 -0.043958 0.252679 0.155391 0.536252 0.195521 -0.230860 -0.639928 0.172234 -0.385415 0.034540 -0.410249 0.468867 -0.494472 -0.816202 -0.356057 -0.453413 -0.258559 -0.244147 0.265976 0.256821 0.259249 0.292909 0.229415 0.283058 0.251188 0.252035 0.227940 0.249118 0.232156 0.233844 0.00000 1.85827997e+00 1.40561825e-01 -9.09117566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7233 0.3573 -2.3107 5.2703 -126.9809 -121.6123 -130.5814 -4.4306 9.2784 -6.0749 -0.5894 4.7792 -4.1899 -4.4306 9.2784 -6.0749 167.5301 -29.6237 -14.6743 72.2045 32.9136 -34.8310 -19.8553 -1.4404 -13.9450 13.0683 -6579.6142 -2021.8210 -197.6917 -172.9217 172.0706 85.3320 -25.6361 66.6930 24.8197 -1596.6908 -1227.4267 -431.3286 -51.7240 71.5369 9.2664 0 -918.5915242 4.636E-9 1.665E-5 -0.4381727,3.5532454,-3.1150727,-3.2940602,6.8982344,-4.5165381 C01 [X(C20H12O2)] 1.85828 0.1405618 -0.9091176 @ 0.000018124 -0.000010674 -0.000012470 -0.000030502 -0.000021527 0.000000905 0.000031589 -0.000035459 -0.000017970 0.000010433 0.000033648 -0.000007081 0.000004555 -0.000027893 -0.000001011 -0.000003748 0.000009700 0.000017214 -0.000028829 -0.000019138 -0.000004535 -0.000009923 0.000035916 -0.000006793 -0.000055288 0.000029061 0.000033375 -0.000013558 -0.000014943 0.000007500 -0.000001045 0.000017517 0.000018796 0.000013580 -0.000031931 0.000000660 0.000015137 0.000007879 0.000003685 0.000057873 0.000037532 0.000004298 -0.000009504 0.000005771 -0.000002469 0.000004433 0.000044143 -0.000003223 0.000003537 -0.000004473 -0.000003465 -0.000007162 -0.000034098 0.000001773 -0.000017747 0.000002259 -0.000009260 -0.000014866 -0.000023274 -0.000007624 0.000008793 -0.000017739 0.000003785 0.000002622 0.000007935 -0.000004302 -0.000005399 0.000012703 0.000007291 0.000012590 0.000007422 0.000001420 0.000007440 0.000008395 -0.000004448 0.000006904 -0.000006470 -0.000000348 0.000004261 -0.000001029 0.000002587 -0.000000757 -0.000000334 -0.000003734 -0.000007668 -0.000000740 -0.000006464 -0.000003381 0.000001619 -0.000007573 0.000005253 -0.000000528 0.000004841 0.000001051 -0.000001184 -0.000004448 0.000001130 -0.000003931 0.000001394 0.000000073 -0.000006136 -0.000002305 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,17,15,13,10,18,11,16,8,12,6,7,3,14,9,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s5;s1s3;s3;s9;s6;s6s10;s2s7s11;s7;s12;s8s15;s8s16;s12;s16;s19;s20s21;s3;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000149474 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,19,17,15,13,10,18,11,16,8,12,6,7,3,14,9,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s5;s1s3;s3;s9;s6;s6s10;s2s7s11;s7;s12;s8s15;s8s16;s12;s16;s19;s20s21;s3;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25541.inp" -scrdir="/scratch/" chk=000149474-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149474 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 16 16 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000083 0.000018 0.011891 0.002991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.661118e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1603.4725330815 244 576 244 74 74 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 34 34 34 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 0 272.21279999999985 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7.369564 4.371076 3.817657 2.488589 1.436999 4.959923 2.882051 5.761203 3.786040 6.672906 0.000000 4.112813 6.451866 2.504741 2.884159 2.492598 1.466815 4.285747 3.829588 3.770168 1.362284 5.014538 2.535985 0.000000 3.637078 1.265989 2.984257 2.530622 3.847075 5.035255 1.485455 4.337287 2.572071 4.429137 1.541049 6.312583 5.218277 0.000000 5.420868 2.846106 3.882572 2.474835 2.863198 4.298463 1.442250 2.455949 4.336562 5.015356 3.906088 5.157252 5.164796 2.506903 0.000000 7.302043 7.497591 5.248470 4.311832 2.869126 2.499296 5.144025 2.469184 6.592868 4.978678 7.267595 1.459191 3.856841 6.606545 4.924805 0.000000 6.211863 4.227613 4.383781 2.857979 2.501332 3.814393 2.453078 1.442534 5.177933 5.206840 5.047469 4.324119 4.987854 3.784473 1.382193 3.792692 0.000000 7.104213 6.484361 5.034555 3.783744 2.476196 2.865965 4.265992 1.412167 6.251703 5.170806 6.654648 2.487579 4.328519 5.749184 3.748263 1.416332 2.489205 0.000000 7.060451 8.677302 5.286483 5.038160 3.828987 2.529475 6.281538 4.321633 6.660418 4.352473 7.741570 1.441236 2.995462 7.563359 6.579903 2.482216 5.763859 3.781530 0.000000 8.674480 8.872804 6.651621 5.751702 4.309137 3.811045 6.550622 3.785037 8.010258 6.261581 8.707748 2.503565 5.037915 8.022826 6.211074 1.440154 4.972666 2.483707 2.836600 0.000000 8.434873 9.840259 6.642379 6.271479 4.959527 3.798957 7.430568 5.146443 8.025132 5.745125 9.061766 2.471790 4.387403 8.779689 7.543728 2.847390 6.556403 4.263701 1.392767 2.445864 0.000000 9.168469 9.932150 7.240762 6.579189 5.159780 4.311045 7.551560 4.932789 8.630737 6.581113 9.499157 2.874474 5.253008 8.987838 7.388128 2.463850 6.224412 3.755457 2.456758 1.390309 1.435730 0.000000 3.088050 4.439348 1.120259 2.130148 3.093364 3.458577 2.951666 4.325157 2.110843 2.125400 2.744659 4.808827 3.061378 3.240909 4.224888 5.659136 4.756041 5.442300 5.676249 7.029555 7.004236 7.604463 0.000000 2.617779 6.285403 2.226256 3.522488 3.973225 3.480302 4.707618 5.425782 2.753156 1.094641 4.219607 4.682233 2.148074 5.044287 5.970888 5.961449 6.258933 6.237787 5.018561 7.182872 6.394942 7.369487 2.678606 0.000000 3.056947 2.864824 2.877264 3.425532 4.835430 5.659577 3.124004 5.723951 2.133772 4.234109 1.112131 7.052923 5.371641 2.139986 4.382684 7.669408 5.504012 7.081277 8.083739 9.097649 9.404390 9.866147 2.602606 4.488497 0.000000 2.616177 2.602325 3.516166 3.931244 5.349756 6.205028 3.445544 6.178210 2.176582 4.728294 1.102099 7.608206 5.878923 2.173790 4.629768 8.200510 5.847268 7.560254 8.656722 9.637239 9.982665 10.431172 3.775105 4.879831 1.782854 0.000000 4.752516 7.510313 3.490903 3.971880 3.472590 2.212926 5.367484 4.698000 4.628790 2.116770 5.972036 2.766110 1.093452 6.273043 6.214637 4.208525 5.946705 4.960380 2.665993 5.166736 3.997540 5.091893 3.989161 2.459689 6.319088 6.778908 0.000000 5.995757 2.474077 4.728971 3.442617 3.956148 5.390979 2.173800 3.463018 4.929118 5.967757 4.192697 6.233027 6.217160 2.659227 1.094205 5.914343 2.171763 4.656096 7.661479 7.139257 8.593942 8.367452 5.007145 6.866699 4.637267 4.739637 7.274486 0.000000 7.273607 4.892683 5.478383 3.953594 3.487067 4.689188 3.453181 2.189120 6.246201 6.270969 6.023850 4.952344 5.959317 4.664207 2.158000 4.125081 1.095825 2.712207 6.359645 5.073347 6.969666 6.417851 5.816603 7.331804 6.462630 6.768948 6.866390 2.523412 0.000000 8.045225 6.924851 6.009001 4.663005 3.469901 3.962624 4.901774 2.169845 7.156597 6.242175 7.414535 3.479391 5.424286 6.353311 4.088456 2.173548 2.712107 1.096788 4.653865 2.703233 4.893167 4.088892 6.386436 7.314847 7.841246 8.285064 6.039460 4.818311 2.472239 0.000000 6.693884 8.879352 5.127167 5.200100 4.206860 2.780274 6.544676 4.989399 6.438498 3.960087 7.655398 2.200552 2.668716 7.696760 7.058143 3.480738 6.412448 4.679007 1.093600 3.929762 2.144633 3.440006 5.494805 4.423196 7.963239 8.538080 1.994500 8.151412 7.122805 5.625625 0.000000 9.447066 9.175542 7.399416 6.345664 4.930974 4.682384 6.959257 4.108755 8.717891 7.160548 9.280358 3.488985 5.998359 8.443502 6.398554 2.186420 5.065190 2.699616 3.932806 1.096239 3.446698 2.163988 7.763035 8.126083 9.677437 10.195587 6.208231 7.221501 4.926246 2.454255 5.025994 0.000000 9.082676 10.811264 7.411056 7.190892 5.938439 4.685629 8.406724 6.218830 8.770298 6.371692 9.891574 3.462324 5.033586 9.714570 8.593061 3.942670 7.637657 5.358984 2.159072 3.431649 1.095336 2.193105 7.747841 6.885465 10.212200 10.798202 4.441047 9.653151 8.064748 5.969340 2.464673 4.345115 0.000000 10.251940 10.956251 8.335141 7.656768 6.229442 5.406260 8.592503 5.906484 9.725095 7.658401 10.585438 3.969588 6.321128 10.041502 8.351479 3.459652 7.132939 4.643848 3.441207 2.162659 2.194794 1.095245 8.683267 8.420914 10.948740 11.516029 6.095261 9.296486 7.216138 4.791656 4.330944 2.502549 2.517021 0.000000 C20H12O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,17,15,13,10,18,11,16,8,12,6,7,3,14,9,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s5;s1s3;s3;s9;s6;s6s10;s2s7s11;s7;s12;s8s15;s8s16;s12;s16;s19;s20s21;s3;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6365183 0.1950396 0.1512177 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= 12246 NPrTT= 64044 LenC2= 10810 LenP2D= 35708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.71D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.275626672308 -918.361109828738 -0.085483156430 -918.429075393141 -0.067965564403 -916.486208253994 1.942867139147 -918.230488390114 -1.744280136120 -918.407150205410 -0.176661815296 -918.570591832735 -0.163441627325 -918.589209474547 -0.018617641812 -918.590899108812 -0.001689634264 -918.591350629744 -0.000451520933 -918.591371991793 -0.000021362049 -918.591377699291 -0.000005707498 -918.591513327428 -0.000135628137 -918.591512985947 0.000000341481 -918.591513525816 -0.000000539869 -918.591513679890 -0.000000154074 -918.591513729360 -0.000000049470 -918.591513734757 -0.000000005396 -918.591513734786 -0.000000000029 -918.591513734912 -0.000000000126 -918.591513734895 0.000000000016 -918.591513735 21 9.140424427403e+02 -5.344011426184e+03 1.907904936627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084165. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.67D+03 3.03D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 4.05D+02 3.00D+00. 102 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.34D+00 1.27D-01. 102 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.72D-03 3.11D-03. 88 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.43D-07 3.71D-05. 21 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.21D-11 3.37D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.19D-14 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.205 -13.970 252.818 -3.760 -3.307 93.516 916.945 -58.623 677.547 -9.804 -13.775 163.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3394.400S 2017-07-30T14:59:37.000+02:00 -18.77942 -18.76064 -10.01304 -10.00054 -9.95278 -9.94832 -9.94040 -9.93933 -9.93577 -9.93567 -9.93437 -9.93182 -9.92696 -9.92559 -9.92312 -9.92248 -9.92208 -9.92164 -9.92079 -9.92024 -9.92000 -9.91840 -0.97673 -0.95609 -0.83027 -0.80015 -0.77255 -0.76022 -0.72872 -0.71480 -0.69524 -0.68998 -0.67717 -0.64172 -0.60339 -0.58337 -0.57461 -0.55004 -0.54131 -0.52248 -0.49360 -0.48181 -0.47570 -0.46259 -0.44976 -0.44737 -0.43168 -0.42446 -0.41522 -0.40780 -0.39898 -0.39331 -0.38824 -0.38632 -0.37567 -0.36939 -0.36635 -0.36070 -0.35559 -0.35187 -0.33937 -0.33164 -0.32331 -0.32049 -0.31043 -0.30389 -0.29537 -0.28118 -0.24987 -0.24569 -0.23761 -0.22708 -0.20956 -0.18623 -0.12178 -0.08888 -0.08450 -0.05697 -0.05127 -0.03461 0.00701 0.02982 0.06904 0.08155 0.08861 0.09418 0.09796 0.10337 0.11151 0.11645 0.11916 0.12838 0.13218 0.13874 0.14089 0.15066 0.16068 0.16529 0.17296 0.17923 0.18412 0.19480 0.19743 0.20269 0.20919 0.21675 0.22354 0.22695 0.23172 0.24444 0.24942 0.26057 0.26450 0.26496 0.27080 0.28141 0.28853 0.29164 0.29666 0.30336 0.30515 0.30921 0.31607 0.31845 0.31989 0.32743 0.33254 0.33658 0.34161 0.34879 0.35276 0.35722 0.36022 0.36217 0.36976 0.37700 0.38238 0.38594 0.38699 0.39696 0.39736 0.40611 0.41035 0.41601 0.42586 0.42761 0.43678 0.43997 0.45484 0.45763 0.46196 0.47260 0.47568 0.49364 0.49710 0.50342 0.51052 0.51395 0.51860 0.54003 0.54662 0.55570 0.57282 0.57361 0.58710 0.59737 0.60919 0.61322 0.62467 0.63034 0.64260 0.64848 0.66113 0.68368 0.68512 0.70739 0.72660 0.74349 0.76909 0.78047 0.79557 0.80723 0.82994 0.83722 0.84714 0.86646 0.87130 0.90393 0.91269 0.93693 0.94833 0.95835 0.95999 0.97451 0.98009 0.98735 0.98908 1.00782 1.01737 1.04473 1.05191 1.08929 1.10341 1.12244 1.13023 1.14767 1.17570 1.18537 1.20204 1.22444 1.24338 1.27053 1.28036 1.28999 1.35392 1.38041 1.39495 1.42403 1.45362 1.49879 1.64168 1.69441 22.23769 22.43170 22.47142 22.48848 22.51518 22.53326 22.55680 22.59972 22.61794 22.62850 22.64207 22.66163 22.67741 22.70937 22.73664 22.75254 22.75494 22.77810 22.78976 22.80917 41.51419 41.54804 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 O O C C C 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 -0.169984 -0.210403 -0.369461 0.233970 -0.044026 0.252623 0.155404 0.536334 0.195543 -0.230850 -0.639977 0.172229 -0.385423 0.034531 -0.410245 0.468957 -0.494506 -0.816235 -0.356069 -0.453442 -0.258553 -0.244143 0.265944 0.256818 0.259259 0.292917 0.229416 0.283055 0.251201 0.252049 0.227950 0.249127 0.232150 0.233841 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 O O C C C C C C C C C C C C C C C C C C C C -0.169984 -0.210403 -0.103517 0.233970 -0.044026 0.252623 0.155404 0.536334 0.195543 0.025968 -0.087801 0.172229 -0.156006 0.034531 -0.127190 0.468957 -0.243305 -0.564186 -0.128119 -0.204316 -0.026403 -0.010303 0.00000 1.87333439e+00 -1.78155630e-01 8.70659362e-01 4.10204898e+02 -1.39700509e+01 2.52817700e+02 -3.75982193e+00 -3.30718989e+00 9.35157729e+01 -10.3157 -0.0004 0.0003 0.0006 4.3309 7.3991 41.4657 51.2574 86.3003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3972 51.2545 86.2992 97.6334 135.1925 172.1584 204.7845 230.8063 267.6724 289.1961 301.1920 327.6134 363.5001 387.4212 407.1331 415.2463 446.1856 483.8738 487.2708 504.2622 513.1323 523.9328 535.4749 568.1914 588.8706 601.3736 631.3470 636.0742 672.2700 695.1948 715.0048 754.7014 757.1896 762.2467 789.1710 802.1438 832.0619 842.2661 843.3051 863.0430 872.8382 936.5747 939.0689 964.4806 970.5278 973.0771 993.8757 1003.6455 1007.1064 1023.8909 1046.4143 1077.3615 1097.9985 1109.0890 1141.7212 1161.3775 1172.0961 1178.7827 1181.1488 1199.8510 1214.7959 1254.6052 1257.7043 1267.7953 1285.8396 1300.7558 1334.6366 1351.7933 1381.5508 1406.2873 1409.3909 1414.5131 1426.9423 1445.4619 1452.9132 1483.8377 1525.7135 1555.0578 1577.1197 1585.6713 1608.0210 1629.9101 1649.6605 1652.1666 2857.3022 2964.2143 3089.5733 3124.0032 3126.6139 3133.8011 3137.2470 3145.8191 3155.5897 3166.4733 3167.6963 3174.1327 5.9121 7.5044 4.5674 4.0852 5.3702 5.9210 3.8283 4.9927 5.3769 7.4126 4.7826 4.5496 4.1415 6.7025 4.0282 5.5224 3.2562 4.6829 4.1214 5.8575 5.5976 3.5239 3.5805 6.3127 3.0523 6.1499 5.5257 4.1551 3.6919 4.7383 3.0334 3.7891 1.3841 2.7807 5.9625 2.4640 1.5115 3.5605 2.0974 4.7825 1.7069 2.4259 2.7505 1.4247 3.7601 1.5244 1.3580 1.3749 3.8988 2.4959 3.6081 2.1194 1.6788 2.2826 1.6666 1.5340 1.6043 1.1439 1.2813 1.4702 1.6200 1.6123 1.5586 2.3001 1.9895 3.3163 2.7648 3.0680 4.1223 2.2964 1.1540 2.5833 3.9793 5.0161 2.9712 3.3025 6.2532 8.8571 9.8295 5.7859 7.2246 6.2280 9.2354 8.2921 1.0775 1.0669 1.0925 1.0904 1.0876 1.0888 1.0884 1.0868 1.0939 1.0962 1.1000 1.0967 0.0060 0.0116 0.0200 0.0229 0.0578 0.1034 0.0946 0.1567 0.2270 0.3653 0.2556 0.2877 0.3224 0.5927 0.3934 0.5610 0.3819 0.6460 0.5765 0.8776 0.8684 0.5699 0.6049 1.2008 0.6236 1.3104 1.2977 0.9905 0.9831 1.3492 0.9137 1.2716 0.4676 0.9519 2.1879 0.9341 0.6166 1.4882 0.8788 2.0988 0.7661 1.2537 1.4291 0.7809 2.0867 0.8505 0.7904 0.8160 2.3299 1.5416 2.3278 1.4494 1.1925 1.6543 1.2800 1.2190 1.2986 0.9365 1.0532 1.2470 1.4085 1.4952 1.4526 2.1782 1.9381 3.3059 2.9016 3.3031 4.6358 2.6758 1.3505 3.0453 4.7739 6.1749 3.6955 4.2842 8.5763 12.6194 14.4050 8.5713 11.0064 9.7482 14.8080 13.3359 5.1830 5.5231 6.1440 6.2696 6.2640 6.2999 6.3114 6.3368 6.4178 6.4760 6.5034 6.5102 1.0372 0.5674 8.0759 0.0662 3.4491 0.5281 6.2343 0.7892 0.4608 0.9953 2.2736 3.1888 2.5441 21.4453 4.5466 0.4290 7.6637 10.3935 0.5314 1.2513 2.1224 2.0272 0.5586 2.2179 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