Gaussian 09 GINC-KIMIK2077 CBGUSER 000103606 EM64L-G09RevD.01 29-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 188.13789999999995 0 1 AuxInfo=1/0/N:13,14,15,9,8,10,6,7,11,4,3,5,12,1,2/E:(2,3)(14,15)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s10;s1s2s11;s11;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14906.inp" -scrdir="/scratch/" chk=000103606.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 000103606 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 12 14 12 15 5 6 8 16 6 7 9 17 7 10 18 19 20 21 22 9 23 24 25 26 11 27 28 12 13 29 30 31 32 33 34 35 36 37 38 39 1.4351 1.4213 1.4326 1.421 1.5472 1.532 1.5382 1.0922 1.5286 1.5404 1.5386 1.0917 1.5428 1.5227 1.0976 1.0952 1.0952 1.0949 1.0963 1.5354 1.0967 1.0923 1.0947 1.0958 1.5427 1.0959 1.0983 1.5504 1.5353 1.0949 1.098 1.0951 1.0946 1.0943 1.0942 1.0938 1.0934 1.094 1.0945 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 12 12 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 19 4 4 4 5 5 21 3 3 3 9 9 23 4 4 4 8 8 25 5 5 5 11 11 27 10 10 10 12 12 13 1 1 1 2 2 11 11 11 11 31 31 32 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 6 8 16 8 16 16 7 9 17 9 17 17 7 10 18 10 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 13 29 13 29 29 2 11 30 11 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.4068 113.0885 100.7916 111.7507 113.8436 101.0178 114.4455 113.6263 102.2082 101.8234 115.7288 108.6642 113.5892 113.6024 102.6458 115.7941 108.6983 113.5503 106.4667 109.1339 93.3733 113.4035 113.3032 113.2809 113.2585 109.5376 102.9046 112.1749 110.4058 113.4031 109.928 107.9813 102.9939 110.176 114.1882 109.6005 112.6521 107.1908 102.9653 112.5461 110.931 112.066 110.1109 108.1872 113.5719 111.014 107.7366 109.6978 109.1188 105.338 110.3003 111.4634 107.3212 111.2683 108.9202 107.412 110.7698 108.468 108.4644 109.9931 109.1938 109.9296 111.4095 111.6002 111.3284 107.7958 108.1181 106.3597 110.6486 110.8284 108.2004 110.2629 108.5236 108.2915 107.7398 111.6332 111.043 108.12 107.2419 110.8659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 14 14 14 12 12 12 15 15 15 12 12 12 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 7 7 7 17 17 17 3 3 3 10 10 10 18 18 18 3 3 3 7 7 7 18 18 18 3 3 3 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 10 10 10 13 13 13 29 29 29 10 10 10 12 12 12 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 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 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 14 14 14 12 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 11 30 34 35 36 1 11 30 37 38 39 7 10 18 7 10 18 7 10 18 4 19 20 4 19 20 4 19 20 9 23 24 9 23 24 9 23 24 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 25 26 8 25 26 8 25 26 4 21 22 4 21 22 4 21 22 11 27 28 11 27 28 11 27 28 4 25 26 4 25 26 4 25 26 12 13 29 12 13 29 12 13 29 1 2 30 1 2 30 1 2 30 31 32 33 31 32 33 31 32 33 60.8028 -178.3875 -59.0211 57.1271 -65.5119 175.8965 -179.6643 60.4344 -60.2782 161.8723 43.3075 -80.9651 -38.5721 -162.8521 73.9244 68.0176 -56.2624 -179.4859 -161.5851 74.1349 -49.0886 57.6991 -59.4901 174.8341 -57.2262 -174.4153 59.9088 -179.7065 63.1044 -62.5715 -68.9008 174.2545 53.5752 37.542 -79.3028 160.018 160.5899 43.7451 -76.9341 -56.1129 61.179 -173.2854 56.2093 173.5012 -60.9632 179.9173 -62.7908 62.7448 33.6397 155.8764 -83.6389 -73.4792 48.7575 169.2422 159.0292 -78.7341 41.7506 -34.5632 -155.426 83.2002 72.8195 -48.0434 -169.4171 -159.6964 79.4408 -41.933 3.0612 -118.3439 120.6777 128.8125 7.4074 -113.5711 -111.0761 127.5187 6.5403 -62.5644 61.5987 176.4563 179.0184 -56.8186 58.0391 60.4302 -175.4068 -60.5491 -1.8715 119.3188 -120.2109 115.3811 -123.4286 -2.9584 -125.3726 -4.1822 116.288 178.3282 -57.5455 59.805 53.4551 177.5814 -65.0681 -61.4716 62.6548 -179.9948 61.9808 -176.7301 -56.4616 -62.2579 59.0312 179.2997 179.5211 -59.1898 61.0787 -52.6638 -173.2153 68.1119 70.9148 -49.6367 -168.3095 -169.9592 69.4893 -49.1836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47358 LenC2= 8917 LenP2D= 29349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.14D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00269 0.00315 0.00326 0.00424 0.00492 0.00632 0.00815 0.01248 0.01406 0.01668 0.02122 0.02527 0.02747 0.03204 0.03331 0.03383 0.03983 0.04074 0.04337 0.04514 0.04630 0.04785 0.04851 0.04978 0.05154 0.05267 0.05314 0.05485 0.05515 0.05557 0.05605 0.05643 0.05910 0.06172 0.06377 0.06778 0.06851 0.06907 0.07315 0.07400 0.07702 0.08772 0.09009 0.09712 0.09826 0.09842 0.10133 0.10376 0.10597 0.10680 0.11422 0.12479 0.13695 0.15087 0.15953 0.15979 0.16000 0.16002 0.16019 0.16030 0.16098 0.16240 0.16863 0.17083 0.17350 0.19363 0.20550 0.22544 0.23800 0.24303 0.24743 0.25513 0.25577 0.25912 0.26684 0.28195 0.28345 0.28653 0.28900 0.29056 0.29904 0.30806 0.33440 0.33915 0.34032 0.34049 0.34068 0.34110 0.34139 0.34173 0.34214 0.34221 0.34248 0.34263 0.34288 0.34295 0.34311 0.34323 0.34360 0.34369 0.34412 0.34428 0.34558 0.34582 0.34623 0.35159 0.37668 0.40397 0.41577 0.42571 RFO step: Lambda=-6.26733792D-08. 1 2 0.00072604 0.00000077 0.00000072 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.71206 2.77388 2.79673 2.76221 2.96209 2.94281 2.94648 2.08587 2.94409 2.94616 2.94595 2.08425 2.98351 2.91724 2.09511 2.08915 2.08920 2.09146 2.08932 2.97793 2.09003 2.08711 2.08912 2.08969 2.93306 2.09996 2.09304 2.91583 2.91994 2.09966 2.12275 2.08586 2.08624 2.08771 2.09991 2.08659 2.08040 2.08188 2.10096 2.09736 1.98478 1.98040 1.75939 1.93282 1.98221 1.76455 2.01899 1.98310 1.77348 1.77020 2.02924 1.88893 1.99075 1.98660 1.78645 2.04283 1.86710 1.98247 1.89367 1.88365 1.64612 1.97477 1.97704 1.97629 1.97627 1.90449 1.80934 1.94547 1.94232 1.94938 1.94339 1.87515 1.80114 1.92172 1.97042 1.93834 1.96529 1.86799 1.79873 1.94638 1.93772 1.96430 1.94062 1.87698 2.00282 1.90449 1.90524 1.90651 1.88957 1.84899 1.91994 1.97683 1.88660 1.93669 1.84694 1.89129 1.87850 1.89418 1.92590 1.95812 1.87688 1.92978 1.92796 1.92392 1.93987 1.88347 1.89578 1.89144 1.93542 1.93320 1.84661 1.90978 1.91244 1.92570 1.85171 1.94771 1.95845 1.90744 1.90081 1.89650 1.10339 -3.05686 -0.93984 1.00535 -1.11860 3.07764 -2.69166 1.50892 -0.61675 3.02822 0.95224 -1.18109 -0.66576 -2.84521 1.32364 1.19080 -0.98865 -3.10298 -2.83650 1.26723 -0.84710 1.00314 -1.04846 3.05541 -0.98451 -3.03611 1.06776 -3.13463 1.09696 -1.08236 -1.22452 2.98850 0.90203 0.62862 -1.44155 2.75516 2.80326 0.73309 -1.35338 -0.96753 1.08281 -3.02043 0.97939 3.02973 -1.07351 -3.13948 -1.08914 1.09081 0.57543 2.67487 -1.51530 -1.27978 0.81966 2.91268 2.77303 -1.41072 0.68230 -0.61042 -2.72171 1.46864 1.24706 -0.86423 -2.95707 -2.80338 1.36852 -0.72432 0.05448 -2.04230 2.14447 2.27324 0.17646 -1.91995 -1.91530 2.27111 0.17469 -1.01366 1.13208 -3.13785 -3.09090 -0.94516 1.06810 1.09197 -3.04548 -1.03222 -0.01108 2.08796 -2.08812 2.04748 -2.13666 -0.02955 -2.14108 -0.04204 2.06507 3.00612 -1.09858 0.99723 0.86146 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-0.00018 -0.00009 -0.00017 -0.00016 0.00045 0.00043 0.00042 0.00037 0.00034 0.00033 0.00031 0.00029 0.00028 0.00009 0.00005 0.00019 0.00012 0.00007 0.00022 0.00007 0.00003 0.00018 -0.00054 -0.00040 -0.00055 -0.00058 -0.00044 -0.00059 -0.00051 -0.00037 -0.00053 2.71221 2.77409 2.79662 2.76251 2.96209 2.94273 2.94651 2.08585 2.94405 2.94614 2.94597 2.08425 2.98346 2.91729 2.09514 2.08915 2.08920 2.09147 2.08930 2.97793 2.09002 2.08712 2.08913 2.08967 2.93303 2.09994 2.09302 2.91577 2.91991 2.09968 2.12279 2.08588 2.08624 2.08767 2.09989 2.08658 2.08034 2.08181 2.10097 2.09732 1.98458 1.98031 1.75940 1.93281 1.98222 1.76454 2.01900 1.98309 1.77347 1.77021 2.02920 1.88887 1.99080 1.98664 1.78645 2.04289 1.86702 1.98246 1.89371 1.88364 1.64615 1.97477 1.97705 1.97628 1.97625 1.90448 1.80936 1.94538 1.94247 1.94922 1.94350 1.87513 1.80113 1.92172 1.97044 1.93836 1.96524 1.86801 1.79874 1.94633 1.93776 1.96425 1.94064 1.87700 2.00277 1.90453 1.90518 1.90659 1.88953 1.84902 1.91992 1.97682 1.88657 1.93669 1.84699 1.89130 1.87841 1.89412 1.92589 1.95830 1.87695 1.92968 1.92793 1.92388 1.93987 1.88339 1.89578 1.89159 1.93528 1.93306 1.84652 1.90987 1.91258 1.92585 1.85156 1.94757 1.95840 1.90763 1.90103 1.89644 1.10417 -3.05596 -0.93911 1.00726 -1.11660 3.07958 -2.69231 1.50830 -0.61741 3.02940 0.95336 -1.17977 -0.66570 -2.84517 1.32372 1.19084 -0.98863 -3.10292 -2.83647 1.26724 -0.84705 1.00310 -1.04851 3.05537 -0.98454 -3.03614 1.06773 -3.13464 1.09694 -1.08237 -1.22445 2.98855 0.90203 0.62869 -1.44149 2.75517 2.80333 0.73315 -1.35337 -0.96751 1.08284 -3.02044 0.97935 3.02970 -1.07358 -3.13949 -1.08913 1.09077 0.57543 2.67464 -1.51551 -1.27976 0.81945 2.91249 2.77300 -1.41097 0.68207 -0.61031 -2.72153 1.46880 1.24714 -0.86408 -2.95694 -2.80325 1.36872 -0.72414 0.05444 -2.04216 2.14467 2.27326 0.17667 -1.91969 -1.91527 2.27132 0.17496 -1.01352 1.13233 -3.13758 -3.09079 -0.94495 1.06833 1.09204 -3.04530 -1.03202 -0.01119 2.08777 -2.08830 2.04738 -2.13685 -0.02973 -2.14117 -0.04220 2.06491 3.00657 -1.09815 0.99765 0.86183 3.04030 -1.14708 -1.14406 1.03441 3.13021 1.18425 -3.02558 -0.93027 -1.01710 1.05625 -3.13163 -3.06507 -0.99172 1.10359 -0.96805 -3.04787 1.13762 1.20132 -0.87851 -2.97620 -3.06116 1.14220 -0.95549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000011 0.005710 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222503e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 12 14 12 15 5 6 8 16 6 7 9 17 7 10 18 19 20 21 22 9 23 24 25 26 11 27 28 12 13 29 30 31 32 33 34 35 36 37 38 39 1.4352 1.4679 1.48 1.4617 1.5675 1.5573 1.5592 1.1038 1.5579 1.559 1.5589 1.1029 1.5788 1.5437 1.1087 1.1055 1.1056 1.1068 1.1056 1.5759 1.106 1.1045 1.1055 1.1058 1.5521 1.1113 1.1076 1.543 1.5452 1.1111 1.1233 1.1038 1.104 1.1048 1.1112 1.1042 1.1009 1.1017 1.1118 1.1099 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 12 12 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 19 4 4 4 5 5 21 3 3 3 9 9 23 4 4 4 8 8 25 5 5 5 11 11 27 10 10 10 12 12 13 1 1 1 2 2 11 11 11 11 31 31 32 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 6 8 16 8 16 16 7 9 17 9 17 17 7 10 18 10 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 13 29 13 29 29 2 11 30 11 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.7196 113.4687 100.8056 110.7425 113.5722 101.1013 115.6797 113.623 101.613 101.4252 116.2669 108.2279 114.0618 113.824 102.3559 117.0455 106.9767 113.5874 108.499 107.9252 94.3155 113.1459 113.276 113.2334 113.232 109.1191 103.6675 111.4671 111.2866 111.6915 111.3483 107.4382 103.1979 110.1066 112.8967 111.0586 112.6029 107.0277 103.0594 111.5196 111.023 112.5458 111.1895 107.5429 114.7533 109.1191 109.162 109.2348 108.2645 105.9396 110.0046 113.2642 108.0942 110.9642 105.8221 108.3628 107.6302 108.5287 110.3458 112.192 107.5373 110.5681 110.464 110.2327 111.1463 107.9148 108.6199 108.3715 110.8916 110.7641 105.8029 109.4222 109.5749 110.3343 106.0949 111.5954 112.2109 109.2885 108.9084 108.6612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 14 12 12 12 15 15 15 12 12 12 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 7 7 7 17 17 17 3 3 3 10 10 10 18 18 18 3 3 3 7 7 7 18 18 18 3 3 3 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 10 10 10 13 13 13 29 29 29 10 10 10 12 12 12 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 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 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 14 14 14 12 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 11 30 34 35 36 1 11 30 37 38 39 7 10 18 7 10 18 7 10 18 4 19 20 4 19 20 4 19 20 9 23 24 9 23 24 9 23 24 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 25 26 8 25 26 8 25 26 4 21 22 4 21 22 4 21 22 11 27 28 11 27 28 11 27 28 4 25 26 4 25 26 4 25 26 12 13 29 12 13 29 12 13 29 1 2 30 1 2 30 1 2 30 31 32 33 31 32 33 31 32 63.2198 -175.1453 -53.849 57.6023 -64.0909 176.3355 -154.2209 86.4545 -35.3373 173.5044 54.5595 -67.6714 -38.1451 -163.0186 75.8392 68.2278 -56.6456 -177.7878 -162.5197 72.6069 -48.5353 57.4756 -60.0722 175.0621 -56.4085 -173.9562 61.178 -179.6013 62.8509 -62.0148 -70.1596 171.2286 51.6824 36.0173 -82.5945 157.8593 160.6151 42.0032 -77.5429 -55.4354 62.0404 -173.0581 56.1151 173.591 -61.5076 -179.8788 -62.403 62.4985 32.9695 153.2586 -86.8203 -73.3259 46.9631 166.8843 158.8828 -80.8282 39.093 -34.9746 -155.9425 84.1466 71.4513 -49.5167 -169.4275 -160.6216 78.4104 -41.5004 3.1216 -117.015 122.8694 130.2471 10.1104 -110.0052 -109.7386 130.1248 10.0091 -58.0785 64.8632 -179.7856 -177.0956 -54.1538 61.1973 62.5654 -174.4929 -59.1418 -0.6351 119.6311 -119.6406 117.3122 -122.4216 -1.6933 -122.6748 -2.4086 118.3197 172.2378 -62.9439 57.1373 49.3582 174.1765 -65.7422 -65.5677 59.2507 179.3319 67.8475 -173.3557 -53.3119 -58.2824 60.5144 -179.4418 -175.6198 -56.8231 63.2208 -55.434 -174.6073 65.2126 68.8639 -50.3095 -170.4896 -175.362 65.4646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,9,8,10,6,7,11,4,3,5,12,1,2/E:(2,3)(14,15)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s10;s1s2s11;s11;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360082 0.000000 5.364401 5.430217 0.000000 6.511961 7.182701 2.226954 0.000000 4.338931 5.005386 1.547197 2.411279 0.000000 6.648786 6.913224 1.532014 1.528614 2.372450 0.000000 5.299200 6.336225 2.412272 1.540361 1.542762 2.388558 0.000000 5.734680 5.728907 1.538170 2.405109 2.554130 2.369336 2.953607 0.000000 6.476439 6.913858 2.405274 1.538570 2.964956 2.380681 2.501356 1.535367 0.000000 2.923813 3.798402 2.600521 3.613296 1.522694 3.784247 2.564360 3.077689 3.692773 0.000000 2.423420 2.444323 3.168118 4.815934 2.564621 4.575891 3.948932 3.746240 4.788501 1.542696 0.000000 1.435135 1.432568 4.572105 6.052399 3.918249 6.009148 5.101915 4.819842 5.814921 2.538347 1.550385 0.000000 2.941094 2.936306 3.735520 5.413225 3.035050 4.912257 4.461365 4.757846 5.749064 2.543655 1.535257 2.547058 0.000000 1.421291 2.824600 6.672029 7.756210 5.690907 7.985425 6.551995 6.868394 7.585439 4.220050 3.720647 2.373753 4.261735 0.000000 3.641593 1.421018 5.268766 7.223752 5.259063 6.781969 6.657760 5.420322 6.784930 4.274644 2.881312 2.380789 3.489997 4.137238 0.000000 5.432681 5.081859 1.092162 3.263839 2.225489 2.219172 3.395552 2.214795 3.383887 3.026212 3.046535 4.491473 3.390472 6.741746 4.748407 0.000000 7.440370 8.240993 3.270060 1.091650 3.385618 2.230960 2.215905 3.380797 2.214467 4.592347 5.859603 7.075984 6.385568 8.664766 8.313056 4.257330 0.000000 4.504262 5.179681 2.165003 3.054420 1.097554 2.693944 2.131825 3.491208 3.911725 2.149142 2.806120 4.234360 2.673795 5.913976 5.522583 2.489309 3.881498 0.000000 6.860223 7.213729 2.208961 2.204442 2.619524 1.095220 2.655143 3.379740 3.387338 4.131300 4.850757 6.353473 4.851711 8.249784 7.184624 2.635576 2.646809 2.482767 0.000000 7.546345 7.583198 2.207737 2.204167 3.384034 1.095217 3.393762 2.621573 2.644061 4.701668 5.364362 6.776113 5.741090 8.857817 7.269574 2.630975 2.646215 3.724783 1.789217 0.000000 5.079563 6.371165 3.177222 2.201056 2.218288 3.348045 1.094904 3.309578 2.680858 2.619923 4.150749 5.022385 4.882391 6.189632 6.800399 4.179127 2.710516 2.940100 3.733792 4.265954 0.000000 5.731141 6.932733 3.164598 2.179943 2.175985 2.826942 1.096293 3.959721 3.457667 3.245921 4.545509 5.725398 4.737941 7.005304 7.364671 4.020467 2.467763 2.230807 2.669067 3.848735 1.772506 0.000000 6.580684 6.246349 2.175377 3.114294 3.502464 2.761683 3.940081 1.096668 2.165576 4.058349 4.474132 5.523669 5.424089 7.679821 5.698551 2.472759 3.953700 4.317371 3.788039 2.571765 4.361609 4.883991 0.000000 5.061442 5.010095 2.221663 3.210854 2.811805 3.355871 3.371945 1.092263 2.200488 2.748002 3.294703 4.084037 4.565446 6.069737 4.721718 2.723259 4.198639 3.821825 4.289417 3.704240 3.452647 4.438162 1.761755 0.000000 6.239687 6.909095 3.165426 2.203863 3.319008 3.342398 2.680967 2.195088 1.094657 3.680990 4.912889 5.703591 6.025297 7.220322 6.905913 4.162177 2.718442 4.347156 4.263862 3.724286 2.394245 3.667495 2.933960 2.368427 0.000000 7.524704 7.818819 3.155251 2.184597 3.970113 2.820551 3.461840 2.171405 1.095765 4.759597 5.764726 6.789289 6.710218 8.608815 7.555107 4.002322 2.475494 4.846429 3.843922 2.656901 3.667953 4.305125 2.280646 2.904392 1.774190 0.000000 3.220101 4.039444 2.886844 3.633878 2.171693 4.070189 2.806148 2.775467 3.298314 1.095858 2.172663 2.719281 3.488748 4.287823 4.397841 3.451625 4.593459 3.068205 4.647950 4.871097 2.543056 3.696920 3.766197 2.164646 3.045058 4.335813 0.000000 2.580453 4.106805 3.513918 4.115902 2.131651 4.475562 2.765404 4.047722 4.395109 1.098341 2.167070 2.775809 2.797935 3.840457 4.881737 3.988660 4.955889 2.453201 4.660701 5.481518 2.605378 3.175911 5.077788 3.732524 4.229746 5.489593 1.744708 0.000000 3.363821 2.682139 2.794736 4.745270 2.776970 4.302048 4.216442 3.231208 4.523833 2.141170 1.094935 2.168745 2.135872 4.527025 2.532481 2.440137 5.831184 3.140755 4.708060 4.908830 4.531773 4.934791 3.745519 2.797582 4.794811 5.377974 2.501353 3.050398 0.000000 2.064762 2.071713 4.689963 6.011660 4.175774 6.137044 5.187130 4.578968 5.518557 2.749464 2.183963 1.097961 3.496237 2.608907 2.639347 4.740261 7.022550 4.734680 6.647860 6.833858 4.949767 5.955209 5.255833 3.670656 5.268418 6.440936 2.472036 3.091094 2.510203 0.000000 2.732316 3.451594 4.333512 5.665036 3.287023 5.345786 4.486280 5.391067 6.166335 2.751857 2.187192 2.898384 1.095138 4.036792 4.307055 4.184160 6.547800 2.777394 5.165036 6.283917 4.814536 4.570067 6.179018 5.208204 6.340428 7.186115 3.757620 2.560716 3.057530 3.880172 0.000000 3.209060 2.550631 4.582027 6.417395 4.074775 5.807310 5.536154 5.534469 6.661287 3.501735 2.189134 2.733406 1.094561 4.316106 3.046893 4.048780 7.410785 3.716866 5.745066 6.545647 5.945737 5.824629 6.077365 5.269521 6.952652 7.581579 4.332126 3.765171 2.552685 3.755850 1.769208 0.000000 3.983161 3.864902 3.248945 4.986707 2.782984 4.241924 4.219037 4.510246 5.487105 2.871943 2.185577 3.498490 1.094342 5.335450 4.136130 2.773104 5.919582 2.193820 4.044737 5.019434 4.865422 4.409718 5.085101 4.566579 5.945738 6.371534 3.863713 3.273344 2.418724 4.335086 1.772652 1.752262 0.000000 2.077089 3.180484 6.776116 7.758347 5.900786 8.108967 6.656006 6.724483 7.391672 4.380530 4.040425 2.622274 4.898996 1.094243 4.272337 6.925674 8.657677 6.309414 8.505684 8.926286 6.172937 7.233106 7.507441 5.820930 6.916372 8.366127 4.168020 4.111734 4.708184 2.376474 4.806929 5.025980 5.929634 0.000000 2.078913 2.545049 7.209362 8.512268 6.343655 8.586070 7.358054 7.458701 8.326281 4.913450 4.100708 2.690278 4.455050 1.093759 3.847277 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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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13231 0.85942 0.94047 0.90307 1.11807 1.06249 1.26339 0.28614 0.27752 0.42071 1.13227 0.85947 0.93734 0.88944 1.17277 0.95871 1.32512 0.38465 0.12623 0.45217 1.17432 0.81407 0.72466 0.56936 0.86707 0.89571 0.86365 0.06853 0.15661 0.06910 1.17433 0.81411 0.72807 0.54594 0.90325 0.86825 0.85133 0.18504 0.05507 -0.00552 1.17428 0.81404 0.72131 0.57463 0.87454 0.85057 0.91110 -0.03035 0.00184 0.11690 1.17428 0.81412 0.72374 0.63344 0.87780 0.89067 0.90674 0.12567 0.18884 0.20798 1.17426 0.81414 0.72195 0.64671 0.86607 0.89189 0.91794 0.09980 0.16698 0.27613 1.17426 0.81420 0.72331 0.61611 0.90046 0.90194 0.87495 0.18565 0.20217 0.11002 1.17427 0.81421 0.72512 0.61035 0.89281 0.89064 0.88954 0.18373 0.16664 0.13268 1.17425 0.81408 0.72104 0.67917 0.87466 0.90467 0.90266 0.09733 0.20641 0.20771 1.17428 0.81400 0.72330 0.58165 0.86535 0.90860 0.86284 0.01520 0.11548 -0.01926 1.17453 0.81394 0.75489 0.55309 0.82803 0.71304 0.94826 0.05637 -0.01389 0.18785 1.17419 0.81427 0.72341 0.70591 0.92954 0.93524 0.86368 0.21557 0.27633 0.14444 1.17428 0.81430 0.75004 0.64774 0.80751 0.96207 0.90044 0.10522 0.20371 0.15426 1.17428 0.81433 0.74868 0.65433 0.96161 0.75292 0.95521 0.22284 0.07524 0.18358 0.52567 0.22619 0.52507 0.23484 0.52547 0.22199 0.51984 0.25015 0.51982 0.25082 0.52052 0.26434 0.52186 0.24465 0.52033 0.25601 0.52230 0.25973 0.52059 0.26809 0.52131 0.24583 0.52143 0.27897 0.51592 0.23117 0.52528 0.23655 0.52557 0.28854 0.51262 0.24468 0.51338 0.25329 0.51735 0.26775 0.52037 0.28666 0.51610 0.24295 0.51832 0.25389 0.51768 0.24720 0.51889 0.27904 0.52051 0.26002 0.4783 -1.3337 1.4667 2.0393 -95.6497 -90.0060 -92.7105 0.6656 -5.9305 0.2417 -2.8610 2.7827 0.0783 0.6656 -5.9305 0.2417 0.2018 -5.0159 -1.1256 -17.2215 5.6445 17.4130 -1.9151 4.0568 1.9837 -4.8286 -4192.4447 -831.2333 -600.7197 -74.5021 -50.7893 12.3384 -3.3786 -10.1853 -1.9056 -765.1682 -804.3811 -241.9482 3.1994 -8.6775 0.2827 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 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,9,8,10,6,7,11,4,3,5,12,1,2/E:(2,3)(14,15)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s10;s1s2s11;s11;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352995 0.000000 5.439671 5.476771 0.000000 6.657183 7.266976 2.284165 0.000000 4.440383 5.100397 1.567473 2.467072 0.000000 6.768142 7.003752 1.557268 1.557948 2.407760 0.000000 5.449327 6.442646 2.451265 1.559043 1.578805 2.415719 0.000000 5.764514 5.670198 1.559209 2.454340 2.572799 2.406503 2.979247 0.000000 6.578709 6.914323 2.456915 1.558928 3.016199 2.412398 2.526131 1.575854 0.000000 2.980462 3.861057 2.653416 3.693861 1.543737 3.848862 2.612715 3.126277 3.778133 0.000000 2.418249 2.509221 3.209617 4.898473 2.607429 4.649063 4.017032 3.751087 4.843819 1.552111 0.000000 1.435162 1.479967 4.574099 6.085524 3.940612 6.042556 5.139273 4.753941 5.799264 2.535437 1.542992 0.000000 2.895046 3.010222 3.856068 5.607338 3.171639 5.092922 4.641941 4.834124 5.894833 2.586711 1.545165 2.544485 0.000000 1.467873 2.864844 6.757151 7.874523 5.796076 8.105672 6.676614 6.880590 7.647329 4.280458 3.767567 2.430880 4.291221 0.000000 3.633861 1.461699 5.629873 7.508997 5.628968 7.185618 6.954335 5.532903 6.897907 4.534498 3.255363 2.459654 4.009038 3.976754 0.000000 5.478630 5.128929 1.103792 3.335925 2.249251 2.265651 3.447539 2.242497 3.446677 3.070969 3.082483 4.495033 3.485505 6.819534 5.207839 0.000000 7.607819 8.341272 3.337796 1.102940 3.452983 2.272570 2.247058 3.445109 2.244051 4.681552 5.955151 7.122752 6.601507 8.798866 8.601369 4.341748 0.000000 4.625824 5.326071 2.168175 3.124324 1.108683 2.727034 2.198309 3.508686 3.972185 2.160052 2.855665 4.290823 2.832138 6.060765 6.013745 2.483595 3.968574 0.000000 7.004090 7.360206 2.236230 2.237915 2.658310 1.105532 2.689939 3.423627 3.428596 4.192643 4.941898 6.421068 5.062240 8.406817 7.697132 2.683592 2.690811 2.520686 0.000000 7.658294 7.653097 2.237857 2.237919 3.428224 1.105559 3.430834 2.671756 2.681231 4.779005 5.439427 6.803821 5.915308 8.970478 7.654478 2.680653 2.691358 3.760870 1.801416 0.000000 5.208355 6.418875 3.198459 2.217758 2.238123 3.374161 1.106752 3.300400 2.680026 2.642649 4.179817 5.014046 5.021248 6.272102 6.940888 4.209772 2.751492 3.005087 3.777852 4.299972 0.000000 5.903119 7.096546 3.237816 2.214619 2.232916 2.896027 1.105621 4.011882 3.495416 3.288407 4.640331 5.795787 4.966448 7.154052 7.753959 4.113463 2.504739 2.340216 2.752685 3.925853 1.783450 0.000000 6.566973 6.122516 2.200000 3.196542 3.529812 2.831784 3.989806 1.105995 2.226895 4.098632 4.453152 5.418467 5.471224 7.648637 5.750500 2.492588 4.058712 4.339349 3.863330 2.663052 4.372828 4.969144 0.000000 5.025234 4.882333 2.234046 3.248443 2.794067 3.389543 3.367322 1.104450 2.245214 2.750945 3.245290 3.957129 4.568822 6.013671 4.694041 2.743147 4.252723 3.804563 4.324140 3.763440 3.402676 4.449733 1.777199 0.000000 6.354289 6.907229 3.229389 2.217382 3.376342 3.380044 2.699244 2.245311 1.105515 3.776028 4.974832 5.692172 6.168437 7.277323 6.931396 4.237423 2.732524 4.417598 4.308726 3.769703 2.379758 3.679879 2.997346 2.424600 0.000000 7.627541 7.808584 3.217410 2.211325 4.033014 2.864038 3.497581 2.228430 1.105818 4.855726 5.828741 6.774379 6.866365 8.667169 7.648209 4.078420 2.507774 4.917572 3.895760 2.705521 3.680605 4.355871 2.373162 2.976632 1.783807 0.000000 3.256016 4.052949 2.944959 3.679997 2.177557 4.123489 2.804550 2.826569 3.360040 1.111251 2.186403 2.684131 3.531664 4.299279 4.492935 3.517816 4.643789 3.078595 4.697879 4.944926 2.489996 3.684007 3.814547 2.182401 3.110610 4.411836 0.000000 2.669570 4.193982 3.581794 4.234206 2.175397 4.560920 2.859406 4.126386 4.524291 1.107591 2.171026 2.799586 2.809330 3.926331 5.120897 4.033901 5.086417 2.476091 4.734652 5.579160 2.706025 3.242134 5.147047 3.764082 4.375914 5.628401 1.771343 0.000000 3.345811 2.683472 2.826913 4.814590 2.818457 4.367134 4.275003 3.212348 4.556695 2.171355 1.111091 2.133123 2.168817 4.552907 2.920100 2.476356 5.913024 3.188501 4.796964 4.973075 4.543840 5.030726 3.691915 2.731546 4.835200 5.418288 2.535395 3.078993 0.000000 2.107736 2.110456 4.665912 5.977887 4.160960 6.124055 5.157292 4.474044 5.437484 2.737584 2.204658 1.123313 3.524951 2.661451 2.522824 4.740385 6.994434 4.760257 6.669203 6.819229 4.861117 5.950809 5.119019 3.511946 5.183432 6.360070 2.406971 3.113351 2.501185 0.000000 2.648118 3.496286 4.510250 5.935554 3.485546 5.601022 4.745600 5.515853 6.373666 2.811036 2.190539 2.869991 1.103791 4.015390 4.719785 4.324214 6.848551 3.023816 5.458858 6.531068 5.029241 4.885622 6.277773 5.239668 6.536768 7.406071 3.800397 2.581612 3.091719 3.878230 0.000000 3.138923 2.595275 4.668593 6.586828 4.195489 5.967168 5.704900 5.555390 6.760336 3.535381 2.187742 2.718133 1.103992 4.335004 3.579971 4.111964 7.607540 3.877510 5.954578 6.691889 6.067356 6.061775 6.054736 5.214956 7.049387 7.686041 4.352675 3.787805 2.542150 3.771393 1.785168 0.000000 3.947072 3.960386 3.389758 5.192012 2.904868 4.441632 4.387105 4.626442 5.660672 2.898259 2.199926 3.506424 1.104766 5.371567 4.757085 2.897891 6.144063 2.310526 4.262957 5.221864 4.994299 4.620587 5.190012 4.615931 6.111344 6.564284 3.914829 3.247886 2.485891 4.373665 1.793757 1.791123 0.000000 2.133729 3.278668 6.818266 7.777302 5.936265 8.158388 6.669685 6.694649 7.371137 4.394468 4.091265 2.702431 4.938184 1.111223 4.068559 6.988614 8.676865 6.387072 8.585493 8.978137 6.126740 7.253111 7.450070 5.740055 6.878574 8.344091 4.127020 4.134769 4.753583 2.446257 4.779534 5.074280 5.973141 0.000000 2.126750 2.566753 7.295099 8.634501 6.476368 8.720109 7.506768 7.430420 8.353996 4.990349 4.169266 2.746648 4.545855 1.104177 3.610763 7.206289 9.608484 6.688160 9.019769 9.529422 7.186448 8.012783 8.092049 6.543639 8.056839 9.341719 5.055591 4.772672 4.810856 3.070399 4.388835 4.314174 5.648851 1.808325 0.000000 2.060772 3.842064 7.387931 8.327929 6.256957 8.636777 7.006661 7.611440 8.244201 4.798182 4.474582 3.335481 4.791058 1.100898 5.042538 7.512636 9.183279 6.423086 8.846145 9.570201 6.559507 7.341986 8.455622 6.804584 7.830170 9.298227 4.900171 4.205575 5.384311 3.636200 4.270116 4.902502 5.842925 1.807355 1.809975 0.000000 4.357446 2.059887 6.588628 8.548417 6.625492 8.135403 7.999841 6.543919 7.951131 5.558423 4.189477 3.372235 4.682138 4.511502 1.101685 6.060692 9.646171 6.921359 8.602988 8.564526 8.018372 8.767078 6.677546 5.741855 8.015911 8.670141 5.578655 6.093604 3.862124 3.537813 5.367452 4.029498 5.418736 4.692704 3.892732 5.532163 0.000000 3.829674 2.137484 5.902861 7.567844 5.891999 7.440081 7.050966 5.530540 6.781309 4.710055 3.704994 2.708698 4.740454 3.924564 1.111778 5.650508 8.630538 6.443542 8.065744 7.892294 6.883566 7.925961 5.760657 4.562149 6.667884 7.495992 4.406165 5.284075 3.406193 2.296364 5.370183 4.484437 5.516596 3.711281 3.657311 5.025068 1.805254 0.000000 4.170562 2.143570 4.908495 6.913211 5.172844 6.439600 6.541754 4.820619 6.288752 4.334030 3.075973 2.818315 3.844833 4.794585 1.109873 4.378320 8.011125 5.566722 6.978580 6.804830 6.661813 7.375519 4.899445 4.103991 6.471624 6.962816 4.334295 5.109058 2.389485 2.891678 4.743427 3.493928 4.366359 4.882268 4.566847 5.839153 1.799443 1.804858 0.000000 1.1194284 0.2824951 0.2678573 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= 196 196 196 197 197 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 9591 NPrTT= 47358 LenC2= 8884 LenP2D= 29066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.22D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.931097930708 -659.020496346544 -0.089398415837 -659.286193027564 -0.265696681020 -659.289375101524 -0.003182073960 -659.293157885987 -0.003782784463 -659.293296950473 -0.000139064486 -659.293307767095 -0.000010816622 -659.293564377005 -0.000256609909 -659.293564882034 -0.000000505029 -659.293564889297 -0.000000007263 -659.293565038430 -0.000000149133 -659.293565040076 -0.000000001646 -659.293565040295 -0.000000000219 -659.293565040301 -0.000000000006 -659.293565040316 -0.000000000015 -659.293565040 15 6.568577659002e+02 -3.754017871348e+03 1.328871712639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88191663e-01 -5.24724433e-01 5.77024598e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016597295 -0.009501129 -0.016001005 -0.027775120 0.012626615 -0.006233969 -0.007102442 -0.010733548 -0.009165193 0.013446957 0.012815188 0.004852209 -0.005811099 -0.002378473 0.004384394 0.004675470 -0.003462621 -0.004917177 0.008153877 0.005314309 -0.000740495 -0.006818812 -0.009060981 0.001253488 0.007699752 0.004885274 0.007334860 -0.006564683 0.002733282 -0.006697865 0.001217427 0.016323290 -0.001375977 0.026582408 0.006443935 -0.015065293 -0.001967398 -0.001839194 -0.002276542 -0.017690329 0.008389253 0.004292002 -0.006883706 -0.015506316 0.000693971 -0.005201370 -0.005777851 -0.003039566 0.006883970 0.003891167 0.000491517 -0.003861482 -0.003518045 -0.005597104 0.000760836 0.001034125 -0.006166483 0.004538234 -0.004744301 0.000035055 -0.001941774 0.003760171 0.005321167 0.002137433 0.006151407 -0.002801190 -0.000987164 -0.006948931 -0.000242082 -0.007225661 0.000060324 0.002621654 0.000229165 0.005777502 0.004197524 0.006112216 -0.000231962 0.003642736 0.003040160 -0.001364915 0.008874404 -0.004974368 0.004864518 -0.001065211 0.000235407 -0.007119056 0.005362684 0.002111339 -0.003329394 0.015891193 -0.001763824 0.005362882 -0.000695539 -0.007067041 -0.002487056 -0.000204282 0.006478387 -0.001697291 -0.002576481 -0.001422483 -0.001803778 0.011886764 -0.006827368 -0.005022991 0.000961799 0.001439282 0.006090855 -0.002358157 -0.006382430 -0.001988590 0.000329049 0.007054230 -0.002654058 0.008646468 0.008874709 -0.005353617 -0.003853329 0.027775120 0.007454629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.308360001347 -659.308367424051 -0.000007422704 -659.308367197043 0.000000227008 -659.308367519370 -0.000000322327 -659.308367521289 -0.000000001919 -659.308367522105 -0.000000000816 -659.308367522123 -0.000000000017 -659.308367522 7 6.558491698865e+02 -3.715548553044e+03 1.310363622872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761648 -18.757808 -9.986515 -9.937087 -9.928836 -9.895511 -9.890727 -9.889739 -9.887869 -9.883454 -9.882785 -9.880736 -9.879756 -9.878521 -9.864147 -0.958237 -0.903519 -0.782156 -0.721851 -0.668163 -0.647146 -0.634566 -0.622329 -0.612153 -0.587500 -0.560377 -0.521357 -0.498179 -0.480228 -0.457823 -0.448642 -0.443734 -0.439536 -0.413985 -0.410048 -0.397971 -0.382095 -0.378430 -0.369011 -0.365282 -0.354461 -0.341882 -0.336627 -0.322016 -0.309831 -0.305013 -0.297389 -0.294540 -0.286248 -0.284756 -0.280755 -0.273769 -0.268213 -0.259959 -0.252431 -0.249737 -0.238247 -0.213391 -0.202048 0.051811 0.065421 0.081300 0.081640 0.093158 0.099763 0.106032 0.110047 0.112897 0.120504 0.127636 0.132323 0.137159 0.140542 0.143810 0.152844 0.154323 0.163293 0.165812 0.169456 0.172390 0.180990 0.185213 0.185587 0.187698 0.193003 0.195974 0.205808 0.208620 0.212942 0.219033 0.227183 0.232363 0.239389 0.240179 0.246498 0.250046 0.256167 0.264535 0.273187 0.280166 0.285727 0.296900 0.301359 0.308651 0.313854 0.316542 0.325524 0.330617 0.338221 0.347208 0.353715 0.373167 0.376801 0.396474 0.406224 0.415583 0.429705 0.434773 0.441315 0.454968 0.457767 0.461932 0.478068 0.484376 0.492407 0.497137 0.505785 0.508258 0.532167 0.545508 0.547022 0.561793 0.567562 0.619332 0.663460 0.685827 0.716746 0.723453 0.730964 0.773418 0.799054 0.846063 0.866576 0.888064 0.894327 0.908240 0.931521 0.953769 0.956110 0.988121 0.994495 1.004826 1.022030 1.029598 1.041895 1.050732 1.060515 1.067583 1.071907 1.090585 1.105847 1.108482 1.119343 1.153157 1.156741 1.176786 1.177177 1.192358 1.209053 1.214974 1.220578 1.245200 1.260191 1.277489 1.320622 1.334769 1.346668 1.407902 1.456484 1.481581 1.594815 1.700226 1.805434 22.450965 22.499265 22.526380 22.551561 22.600546 22.620001 22.636198 22.650481 22.680535 22.687406 22.688933 22.711215 22.728107 41.544319 41.569375 29.117239 29.117694 15.960881 15.958859 15.958491 15.957375 15.959134 15.958627 15.958616 15.958262 15.958286 15.957013 15.956925 15.957548 15.956613 2.387591 2.639361 1.256845 1.424458 1.459329 1.446013 1.509373 1.390100 1.623192 1.405931 1.552368 1.424807 1.410024 1.333557 1.298479 1.286285 0.996189 1.464099 0.982834 1.140575 1.105833 1.123825 1.093696 1.241935 1.150669 1.216081 1.084556 1.063524 1.206515 1.169669 1.164188 1.290005 1.202770 1.253107 1.387272 1.368912 1.413400 1.590053 1.981480 1.463051 1.440066 1.349385 2.233785 2.207836 1.703210 1.897726 1.175106 1.048635 1.137382 1.167083 1.241830 1.310460 1.263348 1.190823 1.150693 1.300995 1.143515 1.360071 1.262347 1.271086 1.209660 1.236053 1.290187 1.262963 1.077001 1.421233 1.276780 1.337860 1.096255 1.314156 1.184408 1.355322 1.426810 1.504990 1.437958 1.601041 1.413733 1.431026 1.330027 1.448378 1.781325 1.415695 1.404244 1.592821 1.577555 1.449919 1.322410 1.516519 1.418309 1.393142 1.477781 1.554770 1.468455 1.947279 1.684601 1.951495 1.909649 1.808749 1.504978 1.848722 1.607650 1.778266 2.278744 2.265880 2.807417 2.875655 2.159695 2.257041 1.894832 2.337789 1.740187 1.987951 1.861720 2.016701 2.033971 2.063244 1.748929 1.842616 2.060001 1.533864 1.836384 1.953547 2.150372 2.317917 2.489392 2.557537 2.695630 2.943811 2.913714 2.880291 3.011903 2.869702 2.906755 2.940018 3.037546 2.702064 2.856862 3.128053 2.755459 2.819573 2.921556 2.748399 2.690924 2.880781 2.724899 2.688682 2.723376 2.730733 2.700224 2.628869 2.715217 2.675787 2.832175 2.707485 2.842945 2.964876 2.784831 2.796758 2.832578 2.840176 2.892865 2.819815 2.959554 2.890400 3.008356 3.123881 5.339443 5.200742 57.406274 57.411363 57.392346 57.402231 57.416752 57.411576 57.410319 57.405770 57.388726 57.375939 57.376910 57.383727 57.378616 105.843259 105.846820 6.558491698865D+02 PT3041.200S 2017-07-29T14:41:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.263574 -0.238170 -0.203080 -0.119883 -0.008864 -0.543272 -0.575860 -0.503048 -0.479996 -0.581975 -0.041455 -0.016094 -0.782592 -0.519573 -0.543020 0.248141 0.240084 0.252543 0.230008 0.229362 0.215143 0.233483 0.223663 0.217970 0.211314 0.232860 0.199601 0.252919 0.238164 0.185894 0.242703 0.233331 0.214904 0.192962 0.240947 0.227789 0.235123 0.202070 0.219476 0.00000 -9.89551 -9.89073 -9.88974 -9.88787 -9.88345 -9.88278 -9.88074 -9.87976 -9.87852 -9.86415 -0.95824 -0.90352 -0.78216 -0.72185 -0.66816 -0.64715 -0.63457 -0.62233 -0.61215 -0.58750 -0.56038 -0.52136 -0.49818 -0.48023 -0.45782 -0.44864 -0.44373 -0.43954 -0.41399 -0.41005 -0.39797 -0.38210 -0.37843 -0.36901 -0.36528 -0.35446 -0.34188 -0.33663 -0.32202 -0.30983 -0.30501 -0.29739 -0.29454 -0.28625 -0.28476 -0.28076 -0.27377 -0.26821 -0.25996 -0.25243 -0.24974 -0.23825 -0.21339 -0.20205 0.05181 0.06542 0.08130 0.08164 0.09316 0.09976 0.10603 0.11005 0.11290 0.12050 0.12764 0.13232 0.13716 0.14054 0.14381 0.15284 0.15432 0.16329 0.16581 0.16946 0.17239 0.18099 0.18521 0.18559 0.18770 0.19300 0.19597 0.20581 0.20862 0.21294 0.21903 0.22718 0.23236 0.23939 0.24018 0.24650 0.25005 0.25617 0.26453 0.27319 0.28017 0.28573 0.29690 0.30136 0.30865 0.31385 0.31654 0.32552 0.33062 0.33822 0.34721 0.35372 0.37317 0.37680 0.39647 0.40622 0.41558 0.42970 0.43477 0.44131 0.45497 0.45777 0.46193 0.47807 0.48438 0.49241 0.49714 0.50579 0.50826 0.53217 0.54551 0.54702 0.56179 0.56756 0.61933 0.66346 0.68583 0.71675 0.72345 0.73096 0.77342 0.79905 0.84606 0.86658 0.88806 0.89433 0.90824 0.93152 0.95377 0.95611 0.98812 0.99449 1.00483 1.02203 1.02960 1.04190 1.05073 1.06051 1.06758 1.07191 1.09058 1.10585 1.10848 1.11934 1.15316 1.15674 1.17679 1.17718 1.19236 1.20905 1.21497 1.22058 1.24520 1.26019 1.27749 1.32062 1.33477 1.34667 1.40790 1.45648 1.48158 1.59482 1.70023 1.80543 22.45096 22.49926 22.52638 22.55156 22.60055 22.62000 22.63620 22.65048 22.68053 22.68741 22.68893 22.71122 22.72811 41.54432 41.56937 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 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0.24421 0.51697 0.26729 0.51528 0.31624 0.50905 0.25703 0.50826 0.25381 0.51295 0.28043 0.51287 0.29527 0.51051 0.24824 0.51448 0.25644 0.51337 0.25058 0.51219 0.29045 0.51359 0.27855 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276657 -0.272281 -0.198553 -0.122003 -0.010840 -0.512867 -0.540290 -0.475850 -0.461497 -0.540711 -0.040482 0.012301 -0.751380 -0.502954 -0.518290 0.236700 0.227322 0.234230 0.221154 0.220151 0.201139 0.227195 0.216848 0.206916 0.201500 0.224182 0.184883 0.243972 0.215746 0.168483 0.233913 0.237935 0.206623 0.191861 0.241242 0.229080 0.236057 0.197360 0.207861 0.00000 1.17042542e-01 -4.10158705e-01 8.25393531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2975 -1.0425 2.0979 2.3615 -93.6139 -90.4299 -93.1513 0.6811 -8.2695 -0.6084 -1.2155 1.9685 -0.7529 0.6811 -8.2695 -0.6084 -13.9513 -2.8331 6.6543 -17.3135 6.0537 28.7669 -4.1669 4.6826 5.8038 -1.0590 -4289.2641 -827.7221 -658.0320 -83.3526 -71.9340 -16.3934 20.6346 -4.3815 28.8778 -789.9410 -837.9962 -252.8198 1.9204 -12.4550 -7.1135 0 -659.3083675 6.706E-9 2.566E-5 -0.903713,1.4634964,-0.5597834,0.5063633,-6.1481593,-0.4523033 C01 [X(C13H24O2)] 0.1170425 -0.4101587 0.8253935 @ 0.000082361 -0.000001265 -0.000062173 -0.000040621 0.000073716 -0.000050318 0.000016827 0.000010121 -0.000023230 0.000004708 0.000005777 0.000000282 0.000009112 0.000011310 0.000014042 -0.000023914 0.000008216 0.000015177 -0.000002020 -0.000009057 -0.000030013 0.000012124 0.000002974 0.000006887 -0.000007991 0.000004392 -0.000000378 -0.000012240 -0.000007048 0.000015502 -0.000003807 -0.000005609 0.000021419 0.000011556 -0.000016698 0.000000900 0.000009557 -0.000014631 -0.000006562 -0.000111983 0.000024424 0.000088541 0.000022934 -0.000144346 0.000069884 0.000006792 0.000006085 0.000005478 -0.000004984 0.000003126 -0.000004503 0.000001105 -0.000000989 -0.000002379 0.000000521 0.000002277 0.000002110 0.000001783 0.000013141 0.000000087 -0.000003412 -0.000000343 0.000000820 -0.000010422 0.000005558 0.000009339 0.000002354 0.000008220 0.000001596 0.000006302 0.000002613 0.000001118 -0.000001322 0.000005524 -0.000001685 -0.000004741 0.000012196 -0.000004799 -0.000001012 0.000006859 -0.000012168 0.000000882 -0.000003794 -0.000002686 0.000001762 0.000004842 -0.000003705 -0.000003195 -0.000001548 -0.000009288 -0.000006528 -0.000006651 -0.000000705 0.000001665 -0.000000914 0.000003611 -0.000003366 0.000005870 0.000008505 0.000012007 -0.000001843 -0.000021084 0.000017858 -0.000015918 -0.000006789 0.000002916 -0.000024281 -0.000009115 0.000012908 0.000014229 -0.000007249 0.000004922 0.000006401 -0.000010311 -0.000001398 0.000017065 0.000003839 188.13789999999995 AuxInfo=1/0/N:13,14,15,9,8,10,6,7,11,4,3,5,12,1,2/E:(2,3)(14,15)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s10;s1s2s11;s11;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000103606 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:13,14,15,9,8,10,6,7,11,4,3,5,12,1,2/E:(2,3)(14,15)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s10;s1s2s11;s11;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22647.inp" -scrdir="/scratch/" chk=000103606-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103606 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 (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| 0.000467 0.000126 0.088430 0.027743 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.414960e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.0273984736 198 456 198 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,9,8,10,6,7,11,4,3,5,12,1,2/E:(2,3)(14,15)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s10;s1s2s11;s11;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352994 0.000000 5.439672 5.476771 0.000000 6.657183 7.266976 2.284165 0.000000 4.440383 5.100396 1.567473 2.467072 0.000000 6.768143 7.003753 1.557268 1.557948 2.407760 0.000000 5.449327 6.442646 2.451265 1.559042 1.578805 2.415719 0.000000 5.764514 5.670198 1.559209 2.454341 2.572799 2.406503 2.979248 0.000000 6.578709 6.914324 2.456915 1.558928 3.016199 2.412398 2.526131 1.575855 0.000000 2.980463 3.861057 2.653416 3.693860 1.543737 3.848862 2.612714 3.126277 3.778133 0.000000 2.418249 2.509221 3.209618 4.898472 2.607429 4.649063 4.017032 3.751087 4.843819 1.552111 0.000000 1.435162 1.479966 4.574099 6.085524 3.940612 6.042556 5.139273 4.753941 5.799264 2.535437 1.542991 0.000000 2.895046 3.010222 3.856069 5.607338 3.171639 5.092922 4.641941 4.834125 5.894833 2.586711 1.545165 2.544485 0.000000 1.467872 2.864844 6.757151 7.874522 5.796075 8.105672 6.676613 6.880590 7.647328 4.280458 3.767566 2.430879 4.291221 0.000000 3.633861 1.461700 5.629873 7.508996 5.628967 7.185618 6.954335 5.532903 6.897907 4.534497 3.255363 2.459654 4.009038 3.976753 0.000000 5.478631 5.128930 1.103792 3.335924 2.249251 2.265651 3.447539 2.242497 3.446677 3.070969 3.082484 4.495033 3.485506 6.819534 5.207839 0.000000 7.607820 8.341273 3.337796 1.102941 3.452984 2.272571 2.247058 3.445110 2.244050 4.681552 5.955151 7.122752 6.601508 8.798866 8.601369 4.341748 0.000000 4.625825 5.326071 2.168176 3.124323 1.108684 2.727033 2.198309 3.508687 3.972185 2.160053 2.855666 4.290824 2.832138 6.060765 6.013745 2.483595 3.968574 0.000000 7.004091 7.360206 2.236230 2.237915 2.658311 1.105532 2.689939 3.423627 3.428596 4.192643 4.941899 6.421068 5.062241 8.406817 7.697132 2.683592 2.690812 2.520685 0.000000 7.658295 7.653098 2.237857 2.237919 3.428224 1.105559 3.430834 2.671756 2.681231 4.779005 5.439428 6.803821 5.915309 8.970478 7.654478 2.680653 2.691358 3.760870 1.801416 0.000000 5.208355 6.418876 3.198460 2.217757 2.238123 3.374161 1.106752 3.300401 2.680027 2.642649 4.179817 5.014046 5.021248 6.272102 6.940888 4.209772 2.751492 3.005087 3.777852 4.299973 0.000000 5.903119 7.096546 3.237816 2.214618 2.232916 2.896027 1.105620 4.011882 3.495415 3.288406 4.640331 5.795787 4.966448 7.154052 7.753959 4.113463 2.504739 2.340216 2.752685 3.925853 1.783449 0.000000 6.566973 6.122517 2.199999 3.196541 3.529811 2.831784 3.989805 1.105994 2.226895 4.098632 4.453152 5.418467 5.471225 7.648637 5.750500 2.492587 4.058712 4.339349 3.863329 2.663052 4.372828 4.969143 0.000000 5.025234 4.882333 2.234045 3.248443 2.794067 3.389543 3.367322 1.104450 2.245214 2.750945 3.245291 3.957130 4.568823 6.013671 4.694041 2.743147 4.252723 3.804563 4.324140 3.763440 3.402677 4.449732 1.777199 0.000000 6.354289 6.907229 3.229389 2.217383 3.376341 3.380044 2.699244 2.245312 1.105515 3.776028 4.974832 5.692172 6.168437 7.277322 6.931395 4.237423 2.732524 4.417598 4.308726 3.769703 2.379758 3.679879 2.997346 2.424599 0.000000 7.627541 7.808585 3.217410 2.211325 4.033013 2.864038 3.497581 2.228430 1.105818 4.855726 5.828741 6.774378 6.866365 8.667169 7.648209 4.078420 2.507773 4.917572 3.895760 2.705521 3.680605 4.355870 2.373163 2.976632 1.783807 0.000000 3.256016 4.052949 2.944960 3.679996 2.177557 4.123489 2.804550 2.826569 3.360041 1.111252 2.186403 2.684131 3.531665 4.299278 4.492935 3.517816 4.643789 3.078596 4.697880 4.944927 2.489997 3.684007 3.814547 2.182401 3.110610 4.411836 0.000000 2.669571 4.193982 3.581794 4.234206 2.175396 4.560920 2.859405 4.126386 4.524291 1.107591 2.171026 2.799586 2.809329 3.926331 5.120897 4.033901 5.086417 2.476091 4.734652 5.579160 2.706025 3.242134 5.147047 3.764083 4.375914 5.628401 1.771343 0.000000 3.345811 2.683473 2.826913 4.814589 2.818456 4.367134 4.275003 3.212348 4.556696 2.171355 1.111091 2.133123 2.168817 4.552907 2.920099 2.476357 5.913025 3.188502 4.796964 4.973075 4.543840 5.030726 3.691915 2.731546 4.835200 5.418288 2.535395 3.078993 0.000000 2.107736 2.110456 4.665912 5.977887 4.160959 6.124055 5.157292 4.474043 5.437484 2.737584 2.204658 1.123313 3.524951 2.661450 2.522824 4.740386 6.994434 4.760258 6.669204 6.819230 4.861117 5.950809 5.119019 3.511946 5.183432 6.360070 2.406971 3.113352 2.501184 0.000000 2.648119 3.496286 4.510251 5.935553 3.485546 5.601022 4.745600 5.515854 6.373666 2.811036 2.190540 2.869992 1.103791 4.015390 4.719786 4.324215 6.848551 3.023816 5.458859 6.531068 5.029241 4.885622 6.277773 5.239669 6.536768 7.406071 3.800398 2.581612 3.091720 3.878230 0.000000 3.138924 2.595275 4.668594 6.586828 4.195489 5.967168 5.704900 5.555390 6.760336 3.535381 2.187742 2.718132 1.103992 4.335004 3.579971 4.111965 7.607540 3.877511 5.954578 6.691890 6.067356 6.061775 6.054736 5.214956 7.049387 7.686041 4.352675 3.787805 2.542150 3.771393 1.785168 0.000000 3.947072 3.960385 3.389759 5.192011 2.904868 4.441632 4.387105 4.626442 5.660672 2.898259 2.199926 3.506423 1.104765 5.371566 4.757084 2.897891 6.144064 2.310526 4.262957 5.221865 4.994299 4.620587 5.190012 4.615931 6.111344 6.564284 3.914829 3.247885 2.485891 4.373664 1.793756 1.791122 0.000000 2.133728 3.278668 6.818266 7.777302 5.936264 8.158387 6.669685 6.694649 7.371137 4.394468 4.091264 2.702431 4.938184 1.111223 4.068559 6.988614 8.676865 6.387073 8.585493 8.978137 6.126740 7.253110 7.450070 5.740055 6.878573 8.344091 4.127020 4.134770 4.753582 2.446257 4.779534 5.074280 5.973140 0.000000 2.126749 2.566753 7.295099 8.634500 6.476367 8.720109 7.506768 7.430420 8.353996 4.990349 4.169266 2.746648 4.545855 1.104177 3.610764 7.206290 9.608485 6.688161 9.019769 9.529423 7.186448 8.012783 8.092050 6.543639 8.056839 9.341719 5.055591 4.772672 4.810856 3.070400 4.388835 4.314174 5.648850 1.808325 0.000000 2.060772 3.842064 7.387931 8.327929 6.256957 8.636777 7.006661 7.611440 8.244201 4.798182 4.474582 3.335482 4.791058 1.100899 5.042539 7.512637 9.183279 6.423087 8.846146 9.570202 6.559507 7.341986 8.455622 6.804585 7.830170 9.298227 4.900171 4.205575 5.384312 3.636200 4.270116 4.902502 5.842924 1.807356 1.809975 0.000000 4.357446 2.059888 6.588628 8.548417 6.625491 8.135404 7.999841 6.543920 7.951132 5.558423 4.189477 3.372235 4.682139 4.511502 1.101685 6.060692 9.646171 6.921360 8.602989 8.564526 8.018372 8.767078 6.677546 5.741856 8.015911 8.670141 5.578655 6.093605 3.862124 3.537813 5.367453 4.029498 5.418736 4.692704 3.892733 5.532164 0.000000 3.829674 2.137485 5.902861 7.567843 5.891998 7.440081 7.050966 5.530541 6.781310 4.710055 3.704994 2.708699 4.740454 3.924564 1.111778 5.650509 8.630538 6.443543 8.065745 7.892294 6.883567 7.925961 5.760658 4.562150 6.667884 7.495992 4.406164 5.284076 3.406193 2.296364 5.370184 4.484438 5.516596 3.711281 3.657312 5.025069 1.805254 0.000000 4.170562 2.143571 4.908496 6.913211 5.172844 6.439601 6.541755 4.820619 6.288753 4.334030 3.075973 2.818315 3.844834 4.794584 1.109872 4.378321 8.011126 5.566723 6.978580 6.804831 6.661814 7.375519 4.899445 4.103992 6.471625 6.962817 4.334295 5.109059 2.389486 2.891678 4.743428 3.493928 4.366359 4.882268 4.566847 5.839154 1.799443 1.804858 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,9,8,10,6,7,11,4,3,5,12,1,2/E:(2,3)(14,15)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s10;s1s2s11;s11;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1194284 0.2824951 0.2678573 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= 9591 NPrTT= 47358 LenC2= 8884 LenP2D= 29066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.22D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.972073253992 -659.052982165571 -0.080908911579 -659.299568898339 -0.246586732768 -659.303122524987 -0.003553626648 -659.307847165433 -0.004724640446 -659.308021237042 -0.000174071609 -659.308030986838 -0.000009749796 -659.308309447686 -0.000278460848 -659.308309861960 -0.000000414273 -659.308309852112 0.000000009847 -659.308309912179 -0.000000060066 -659.308309915345 -0.000000003166 -659.308309915420 -0.000000000075 -659.308309915427 -0.000000000008 -659.308309915 14 6.558494275264e+02 -3.715548866130e+03 1.310363730215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026022. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.22D+02 1.75D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 1.23D+01 5.64D-01. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 2.93D-02 2.16D-02. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 4.74D-06 2.51D-04. 49 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 1.83D-10 9.59D-07. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 8.65D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 520 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.958 -0.042 136.261 0.701 0.494 126.153 220.171 -0.007 225.093 0.226 0.145 211.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2450S 2017-07-29T14:52:40.000+02:00 -18.76164 -18.75782 -9.98651 -9.93708 -9.92884 -9.89551 -9.89073 -9.88973 -9.88786 -9.88344 -9.88279 -9.88073 -9.87975 -9.87852 -9.86415 -0.95824 -0.90352 -0.78215 -0.72185 -0.66816 -0.64713 -0.63457 -0.62233 -0.61215 -0.58750 -0.56038 -0.52136 -0.49818 -0.48022 -0.45782 -0.44864 -0.44373 -0.43953 -0.41397 -0.41005 -0.39797 -0.38209 -0.37843 -0.36901 -0.36529 -0.35446 -0.34187 -0.33663 -0.32202 -0.30984 -0.30501 -0.29739 -0.29454 -0.28625 -0.28476 -0.28075 -0.27377 -0.26821 -0.25996 -0.25243 -0.24973 -0.23824 -0.21339 -0.20205 0.05182 0.06543 0.08130 0.08163 0.09316 0.09977 0.10603 0.11005 0.11289 0.12050 0.12764 0.13232 0.13716 0.14056 0.14381 0.15285 0.15433 0.16332 0.16581 0.16945 0.17240 0.18099 0.18522 0.18557 0.18766 0.19300 0.19598 0.20581 0.20862 0.21295 0.21903 0.22719 0.23237 0.23938 0.24020 0.24650 0.25004 0.25616 0.26458 0.27318 0.28017 0.28572 0.29691 0.30137 0.30866 0.31387 0.31655 0.32553 0.33064 0.33822 0.34721 0.35372 0.37317 0.37685 0.39648 0.40621 0.41556 0.42973 0.43479 0.44132 0.45497 0.45777 0.46194 0.47806 0.48440 0.49243 0.49719 0.50587 0.50828 0.53216 0.54553 0.54704 0.56179 0.56756 0.61938 0.66347 0.68579 0.71675 0.72347 0.73096 0.77342 0.79905 0.84604 0.86657 0.88807 0.89431 0.90824 0.93151 0.95380 0.95612 0.98810 0.99451 1.00483 1.02204 1.02961 1.04191 1.05074 1.06053 1.06757 1.07191 1.09058 1.10584 1.10848 1.11934 1.15314 1.15674 1.17680 1.17717 1.19236 1.20907 1.21498 1.22057 1.24520 1.26020 1.27750 1.32063 1.33476 1.34667 1.40789 1.45648 1.48159 1.59481 1.70022 1.80546 22.45097 22.49927 22.52639 22.55156 22.60055 22.62000 22.63620 22.65048 22.68054 22.68740 22.68894 22.71122 22.72811 41.54431 41.56938 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276741 -0.272399 -0.198448 -0.121811 -0.011454 -0.512926 -0.540279 -0.475337 -0.461926 -0.540215 -0.040466 0.012498 -0.751558 -0.503119 -0.518091 0.236711 0.227317 0.234390 0.221141 0.220181 0.201171 0.227190 0.216739 0.206740 0.201616 0.224238 0.184735 0.243956 0.215655 0.168509 0.233959 0.237925 0.206655 0.191899 0.241272 0.229114 0.236021 0.197333 0.207804 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 O O C C C C C C C C C C C C C -0.276741 -0.272399 0.038263 0.105506 0.222936 -0.071604 -0.111918 -0.051858 -0.036073 -0.111525 0.175189 0.181008 -0.073019 0.159166 0.123068 0.00000 1.01958941e-01 5.79250328e-01 -7.18982817e-01 1.59957642e+02 -4.18688681e-02 1.36261392e+02 7.00784205e-01 4.93997130e-01 1.26152995e+02 -11.3936 -3.3719 -0.0003 0.0005 0.0007 12.3629 26.9709 43.9710 60.6203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1412 43.6605 60.3909 63.9209 93.0348 105.9971 136.9990 157.5780 166.6408 178.5869 208.2170 226.3148 266.4375 289.9102 303.8579 322.1484 374.6029 384.2442 436.8576 475.9633 504.4911 512.5188 539.6321 640.1075 714.5017 752.0066 787.4829 800.3534 827.8345 834.9627 873.0391 887.6553 889.5314 904.4984 924.7166 936.2843 951.2416 959.2787 960.9020 973.5273 1009.9969 1011.3505 1028.5989 1038.1052 1049.4094 1081.5668 1094.2282 1107.1236 1111.5950 1114.1700 1115.3498 1123.1791 1136.3779 1147.0668 1163.1012 1169.7711 1174.7086 1203.8705 1231.1390 1234.4433 1244.9424 1260.5215 1267.9406 1280.4046 1293.3848 1299.1224 1303.5367 1309.5783 1321.4031 1331.7194 1341.0828 1347.5638 1360.6404 1382.7973 1427.3880 1435.2969 1452.1275 1455.1675 1458.6846 1468.9949 1470.4776 1471.3747 1476.7606 1479.6978 1481.6115 1487.2149 1495.4690 2834.1615 2926.3541 2944.2190 2955.7758 2964.9593 2977.1524 2989.3024 2989.6204 2990.3423 2998.2956 3001.6423 3004.7754 3027.7367 3041.1556 3044.3886 3047.8773 3054.5118 3060.8064 3066.2496 3070.9435 3082.8562 3094.4635 3098.6240 3116.0547 3.1783 3.6525 3.2041 2.4315 2.8147 2.3162 1.6355 1.2157 1.7665 2.5858 1.2511 2.3870 3.1351 2.3184 2.7726 3.1120 2.1395 2.3403 1.7762 3.1876 3.7084 2.6604 4.2953 2.9589 3.1131 3.3319 2.7785 1.4471 2.2113 2.9593 2.9356 2.1974 2.9909 2.0977 2.5996 1.8838 1.8068 1.9128 1.8467 1.7690 2.3501 7.5863 1.4267 2.1387 2.2762 1.5894 1.6868 1.3450 1.2769 1.2196 1.1631 1.2846 1.9668 1.4945 1.6048 1.8868 2.1475 1.4300 1.4058 1.4943 1.4851 1.3407 1.3164 1.4236 1.4937 1.3789 1.5050 1.5839 1.4842 1.3200 1.4772 1.2541 1.4109 1.2338 1.1519 1.1340 1.0531 1.0865 1.0612 1.0822 1.0871 1.0574 1.0535 1.0755 1.0531 1.0616 1.0943 1.0821 1.0349 1.0400 1.0658 1.0804 1.0791 1.0568 1.0581 1.0424 1.0594 1.1013 1.0633 1.0969 1.0969 1.0937 1.1025 1.0919 1.0946 1.1027 1.1048 1.0994 1.0998 1.0971 1.1024 0.0012 0.0041 0.0069 0.0059 0.0144 0.0153 0.0181 0.0178 0.0289 0.0486 0.0320 0.0720 0.1311 0.1148 0.1508 0.1903 0.1769 0.2036 0.1997 0.4255 0.5561 0.4117 0.7369 0.7143 0.9364 1.1101 1.0152 0.5461 0.8928 1.2155 1.3183 1.0201 1.3944 1.0111 1.3097 0.9730 0.9632 1.0371 1.0046 0.9878 1.4125 4.5717 0.8894 1.3580 1.4769 1.0955 1.1899 0.9713 0.9296 0.8920 0.8525 0.9548 1.4964 1.1585 1.2791 1.5212 1.7460 1.2211 1.2554 1.3416 1.3561 1.2552 1.2469 1.3751 1.4723 1.3712 1.5067 1.6005 1.5269 1.3793 1.5653 1.3418 1.5390 1.3900 1.3828 1.3765 1.3083 1.3555 1.3304 1.3759 1.3849 1.3487 1.3536 1.3875 1.3620 1.3834 1.4419 5.1210 5.2214 5.3117 5.4864 5.5959 5.6355 5.5640 5.5721 5.4922 5.6114 5.8464 5.6562 5.9244 5.9771 5.9726 6.0345 6.0024 6.0421 6.1081 6.1389 6.1564 6.2050 6.2061 6.3069 0.6239 0.6525 0.3359 2.5949 2.7587 3.8795 0.4685 1.1634 0.8997 3.8760 2.0964 2.7637 7.5390 2.5037 1.0398 0.4176 1.2368 1.3306 0.2646 0.6988 7.5478 4.8897 0.7723 0.6557 2.5292 1.8128 1.9545 2.9530 7.3400 7.7559 33.2837 14.3334 16.4749 18.6370 1.1300 4.4464 8.1984 8.0931 7.6587 3.3412 8.8513 150.3626 0.5657 34.6181 78.2530 5.9526 8.4404 6.5141 3.9910 1.6045 2.9252 5.7122 16.8222 9.9341 3.0916 9.5941 14.9137 1.2569 3.6946 2.5264 1.1011 0.3112 3.1359 3.7560 1.5212 5.7657 0.4889 10.8099 1.5367 4.2601 6.1896 14.8705 5.6495 27.1413 7.4744 7.8272 9.7138 3.5389 8.2234 5.0522 11.5389 9.7291 12.4814 6.4951 12.0895 15.8420 7.2126 74.0558 67.1496 76.1955 20.1816 28.5726 23.4983 61.6871 15.8127 23.6790 52.7827 70.5676 62.3407 42.5694 48.7170 60.0563 18.7737 49.5877 15.8625 63.0007 95.0826 36.8585 25.2251 31.0640 24.2583 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.01 0.09 0.01 0.02 -0.03 0.00 -0.07 0.07 0.01 0.01 -0.01 -0.01 -0.05 -0.07 0.00 -0.11 0.06 0.00 0.00 -0.12 0.04 0.06 0.14 0.03 0.11 0.07 0.00 0.03 -0.10 0.01 0.03 -0.07 -0.02 -0.02 -0.02 0.08 0.07 -0.05 -0.08 -0.06 0.17 -0.02 -0.02 -0.15 0.00 -0.13 0.12 0.01 0.02 -0.04 -0.03 -0.14 -0.10 -0.02 -0.19 0.01 0.00 -0.11 0.15 0.01 0.09 -0.16 -0.02 -0.05 -0.19 0.06 0.05 0.24 0.05 0.14 0.12 0.03 0.19 0.03 0.04 0.12 0.13 0.02 0.07 -0.08 -0.03 0.03 -0.15 0.00 0.03 -0.12 -0.07 -0.09 -0.05 0.12 0.07 0.00 0.07 0.06 -0.04 0.09 0.13 -0.09 -0.13 -0.15 0.14 -0.05 -0.02 0.17 -0.09 -0.05 0.27 0.01 0.02 -0.13 -0.10 -0.11 -0.15 0.01 0.01 -0.26 -0.08 0.00 0.04 0.11 0.07 -0.05 -0.06 -0.01 0.02 -0.01 0.09 -0.02 0.02 -0.05 0.03 -0.03 0.08 -0.02 0.06 0.02 0.00 -0.13 0.00 0.02 -0.10 0.07 -0.01 0.02 -0.11 0.04 0.01 -0.11 0.03 0.04 -0.05 0.00 -0.03 -0.15 0.02 -0.09 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