Gaussian 09 GINC-KIMIK2033 CBGUSER 000249148 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,12,13,10,11,6,7,15,16,19,14,8,5,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.3,16.3,17.3,19.1/rA:42OONN1C3CCC3CC3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s2s7;s14;s14;s4s9;s17;s18;s20s21;s6;s6;s7;s7;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s18;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31404.inp" -scrdir="/scratch/" chk=000249148.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000249148 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 16 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 15 41 16 42 5 6 7 19 10 11 15 23 24 16 25 26 9 12 13 14 19 27 12 28 13 29 30 31 17 18 32 33 34 35 20 36 21 37 22 38 22 39 40 1.4306 0.9778 1.4422 0.9754 1.4185 1.4824 1.4867 1.1549 1.4157 1.4158 1.5424 1.1142 1.1147 1.5399 1.1157 1.1123 1.5163 1.4012 1.4032 1.5201 1.4658 1.132 1.3922 1.0872 1.3906 1.0893 1.0905 1.0922 1.4042 1.4008 1.1068 1.1037 1.1026 1.1045 1.3965 1.0888 1.3987 1.09 1.3992 1.0891 1.3974 1.0895 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 5 5 6 3 3 10 3 3 3 15 15 23 3 3 3 16 16 25 9 9 12 8 8 8 14 14 19 5 5 12 5 5 13 8 8 10 8 8 11 9 9 17 1 1 1 6 6 32 2 2 2 7 7 34 14 14 20 14 14 21 17 17 22 18 18 22 20 20 21 1 2 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 41 42 6 7 7 10 11 11 15 23 24 23 24 24 16 25 26 25 26 26 12 13 13 14 19 27 19 27 27 12 28 28 13 29 29 10 30 30 11 31 31 17 18 18 6 32 33 32 33 33 7 34 35 34 35 35 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 110.6944 110.1775 118.8267 119.0214 114.2553 120.2928 120.8696 118.6505 113.2143 109.0732 108.9606 110.3474 109.5963 105.3401 108.2014 112.8452 111.5762 109.3463 109.5273 105.2909 120.0729 120.8235 119.103 111.0847 109.3914 109.1948 112.7482 107.6416 106.6169 120.3196 120.5141 119.1587 120.3026 120.687 119.0104 120.7904 120.1197 119.0896 120.833 119.6598 119.5072 118.2031 122.0611 119.7324 109.0526 103.0053 110.43 112.286 112.4308 109.2361 103.1353 109.6513 109.2658 112.302 112.3908 109.8594 120.0444 120.1665 119.7868 119.9442 120.722 119.3334 120.1959 119.8433 119.9608 120.3123 119.6612 120.0265 119.7689 120.0842 120.1469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 4 4 19 19 9 9 1 1 -1 -2 179.318 estimate D2E/DX2|estimate D2E/DX2 180.8654 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 41 41 41 42 42 42 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 3 3 11 11 3 3 10 10 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 19 19 27 27 5 5 28 28 5 5 29 29 9 9 18 18 9 9 17 17 14 14 36 36 14 14 37 37 17 17 38 38 18 18 39 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 15 15 15 16 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 32 33 7 34 35 10 11 10 11 15 23 24 15 23 24 16 25 26 16 25 26 12 28 12 28 13 29 13 29 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 14 19 27 14 19 27 10 30 10 30 11 31 11 31 17 18 17 18 17 18 8 30 8 30 8 31 8 31 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 73.2655 -167.2929 -50.7502 -176.6334 -56.8241 63.6358 22.9686 -162.0686 170.276 -14.7612 71.1299 -52.1422 -166.6465 -77.669 159.0589 44.5546 95.1155 -26.0114 -144.3271 -116.1508 122.7223 4.4066 174.7263 -4.2664 -0.3471 -179.3398 -174.7719 5.1961 0.272 -179.7599 176.2549 62.7489 -60.9195 -61.1781 -174.6842 61.6474 54.3865 -59.1196 177.212 -171.5756 70.4572 -54.0217 -48.3047 -166.2719 69.2492 66.5981 -51.3691 -175.848 128.6369 -106.259 10.0719 -51.6413 73.4628 -170.2063 179.637 -0.1627 -0.0896 -179.8892 -179.7108 0.3234 0.0137 -179.9521 -77.7947 101.5305 159.0081 -21.6667 41.7023 -138.9726 0.2597 -179.9386 179.266 -0.9323 -0.1085 179.8574 179.923 -0.1111 179.7165 0.2667 0.3751 -179.0747 -179.8257 0.4147 -0.5106 179.7298 -0.0152 -179.9917 179.4367 -0.5397 0.2881 -179.6932 -179.9489 0.0698 -0.209 179.8219 179.7674 -0.2016 0.0725 -179.9584 -179.9462 0.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12599 LenP2D= 39619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.48D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00116 0.00222 0.00251 0.00261 0.00381 0.00714 0.00786 0.01273 0.01431 0.01443 0.01869 0.01911 0.01973 0.02012 0.02059 0.02075 0.02089 0.02095 0.02105 0.02110 0.02116 0.02120 0.02123 0.02136 0.02173 0.02212 0.02331 0.04119 0.04375 0.04887 0.05327 0.05406 0.05500 0.05571 0.05697 0.05986 0.06140 0.06950 0.07411 0.09229 0.09344 0.10832 0.11075 0.11657 0.12894 0.13042 0.13229 0.13947 0.15664 0.15876 0.15956 0.15999 0.16001 0.16003 0.16007 0.16020 0.16050 0.16093 0.16987 0.19285 0.21390 0.21898 0.22004 0.22019 0.22057 0.22101 0.22910 0.23296 0.23432 0.23656 0.23925 0.24980 0.25096 0.26475 0.28351 0.28646 0.30193 0.30581 0.30882 0.32045 0.32210 0.32329 0.32421 0.32645 0.32967 0.33224 0.33279 0.33428 0.33740 0.34575 0.34762 0.34799 0.34824 0.34887 0.34925 0.34978 0.35030 0.35563 0.36322 0.38463 0.39266 0.39664 0.40224 0.40856 0.41729 0.43011 0.44365 0.44726 0.44834 0.45419 0.45768 0.45887 0.46796 0.47278 0.49357 0.51095 0.51833 0.52975 1.20716 RFO step: Lambda=-2.76229130D-09. 1 2 3 0.00205119 0.00000153 0.00000000 0.00000072 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.77808 1.87129 2.77721 1.86945 2.65489 2.78240 2.78279 2.25504 2.70281 2.70872 2.93041 2.09440 2.08863 2.91359 2.08673 2.08725 2.90712 2.66983 2.67629 2.92188 2.79957 2.09874 2.66171 2.06641 2.65408 2.06633 2.07441 2.07213 2.68031 2.67354 2.08303 2.09557 2.09959 2.09669 2.66565 2.07202 2.67369 2.07118 2.67450 2.07083 2.66865 2.07061 2.07052 1.91100 1.91820 2.12392 2.12209 2.03717 2.12245 2.11814 2.04260 1.97687 1.92526 1.90231 1.91982 1.87956 1.85537 1.96838 1.93818 1.90419 1.90488 1.88740 1.85679 2.10929 2.11735 2.05652 1.98280 1.92581 1.86831 1.95642 1.87352 1.84893 2.11191 2.10592 2.06528 2.11495 2.10227 2.06596 2.12145 2.08870 2.07297 2.11891 2.08758 2.07666 2.06396 2.13993 2.07892 1.93816 1.82762 1.94961 1.92061 1.93490 1.88939 1.83890 1.94351 1.94524 1.91631 1.92515 1.89454 2.10390 2.08559 2.09360 2.10022 2.09330 2.08967 2.09744 2.09065 2.09509 2.10040 2.08709 2.09569 2.08547 2.09880 2.09892 3.12610 3.14608 1.24831 -2.96258 -0.92154 3.11307 -1.09349 1.02491 -0.06507 3.07444 3.07565 -0.06803 1.49742 -0.66302 -2.69387 -1.64333 2.47941 0.44856 1.49416 -0.65028 -2.69140 -1.64827 2.49048 0.44935 3.13611 -0.01889 -0.00348 3.12470 -3.14143 -0.00156 -0.00184 3.13803 3.04366 1.02825 -1.06135 -1.07611 -3.09152 1.10206 0.93881 -1.07659 3.11699 3.12551 1.03083 -1.05626 -0.99476 -3.08944 1.10665 1.01826 -1.07641 3.11968 2.14511 -1.92403 0.08015 -1.00457 1.20947 -3.06953 3.13560 0.00642 0.00182 -3.12736 -3.14094 0.00986 -0.00720 -3.13958 -0.87927 2.29203 -3.07719 0.09411 1.18268 -1.92920 0.00352 3.13281 -3.12497 0.00432 0.00732 3.13976 -3.13258 -0.00014 -3.10938 0.04703 0.00356 -3.12321 3.11306 -0.03016 0.00142 3.14139 -0.00475 3.13971 3.12196 -0.01676 -0.00525 3.13812 3.13796 -0.00186 0.00092 -3.13874 3.13963 -0.00002 0.00406 -3.13948 -3.13932 0.00034 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00013 0.00011 0.00014 0.00012 0.00001 -0.00002 -0.00002 -0.00005 0.00003 0.00004 0.00003 0.00004 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00005 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00006 -0.00001 -0.00003 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00000 0.00000 0.00000 -0.00002 0.00008 0.00007 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00005 0.00000 2.77810 1.87129 2.77722 1.86945 2.65487 2.78238 2.78280 2.25503 2.70280 2.70872 2.93043 2.09440 2.08864 2.91360 2.08673 2.08725 2.90707 2.66982 2.67630 2.92193 2.79956 2.09875 2.66172 2.06641 2.65408 2.06633 2.07441 2.07214 2.68031 2.67354 2.08302 2.09556 2.09959 2.09669 2.66565 2.07202 2.67369 2.07119 2.67449 2.07083 2.66865 2.07061 2.07052 1.91096 1.91821 2.12392 2.12209 2.03717 2.12245 2.11813 2.04260 1.97695 1.92524 1.90232 1.91979 1.87954 1.85536 1.96838 1.93817 1.90421 1.90487 1.88739 1.85679 2.10930 2.11736 2.05651 1.98284 1.92588 1.86830 1.95640 1.87345 1.84893 2.11191 2.10592 2.06527 2.11495 2.10226 2.06597 2.12146 2.08870 2.07296 2.11891 2.08758 2.07665 2.06396 2.13993 2.07891 1.93812 1.82758 1.94961 1.92064 1.93494 1.88940 1.83890 1.94354 1.94521 1.91630 1.92515 1.89455 2.10391 2.08559 2.09359 2.10021 2.09331 2.08966 2.09744 2.09065 2.09509 2.10042 2.08709 2.09568 2.08546 2.09881 2.09891 3.12617 3.14608 1.24808 -2.96282 -0.92180 3.11404 -1.09252 1.02590 -0.06534 3.07411 3.07548 -0.06826 1.49756 -0.66287 -2.69370 -1.64329 2.47947 0.44864 1.49434 -0.65008 -2.69121 -1.64800 2.49078 0.44964 3.13599 -0.01902 -0.00355 3.12463 -3.14132 -0.00147 -0.00177 3.13807 3.04355 1.02819 -1.06147 -1.07623 -3.09159 1.10194 0.93866 -1.07670 3.11683 3.12560 1.03090 -1.05620 -0.99469 -3.08939 1.10669 1.01833 -1.07637 3.11971 2.14326 -1.92583 0.07837 -1.00618 1.20791 -3.07107 3.13585 0.00668 0.00184 -3.12733 -3.14119 0.00956 -0.00722 -3.13965 -0.87733 2.29426 -3.07535 0.09624 1.18458 -1.92701 0.00354 3.13283 -3.12493 0.00435 0.00729 3.13979 -3.13258 -0.00009 -3.10908 0.04734 0.00359 -3.12318 3.11274 -0.03056 0.00140 3.14128 -0.00475 3.13971 3.12195 -0.01677 -0.00525 3.13810 3.13804 -0.00179 0.00089 -3.13872 3.13960 -0.00001 0.00409 -3.13949 -3.13927 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.008094 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.647498e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 15 41 16 42 5 6 7 19 10 11 15 23 24 16 25 26 9 12 13 14 19 27 12 28 13 29 30 31 17 18 32 33 34 35 20 36 21 37 22 38 22 39 40 1.4701 0.9902 1.4696 0.9893 1.4049 1.4724 1.4726 1.1933 1.4303 1.4334 1.5507 1.1083 1.1053 1.5418 1.1043 1.1045 1.5384 1.4128 1.4162 1.5462 1.4815 1.1106 1.4085 1.0935 1.4045 1.0935 1.0977 1.0965 1.4184 1.4148 1.1023 1.1089 1.1111 1.1095 1.4106 1.0965 1.4149 1.096 1.4153 1.0958 1.4122 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 5 5 6 3 3 10 3 3 3 15 15 23 3 3 3 16 16 25 9 9 12 8 8 8 14 14 19 5 5 12 5 5 13 8 8 10 8 8 11 9 9 17 1 1 1 6 6 32 2 2 2 7 7 34 14 14 20 14 14 21 17 17 22 18 18 22 20 20 21 1 2 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 41 42 6 7 7 10 11 11 15 23 24 23 24 24 16 25 26 25 26 26 12 13 13 14 19 27 19 27 27 12 28 28 13 29 29 10 30 30 11 31 31 17 18 18 6 32 33 32 33 33 7 34 35 34 35 35 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 109.4922 109.9047 121.6919 121.5866 116.7215 121.6073 121.3602 117.0323 113.2665 110.3094 108.9945 109.9976 107.6909 106.3051 112.7798 111.0495 109.1018 109.1415 108.1403 106.3863 120.8533 121.3153 117.8298 113.6061 110.3408 107.0464 112.0947 107.3449 105.9359 121.0035 120.6602 118.3319 121.178 120.4511 118.3709 121.5504 119.6736 118.7723 121.4044 119.6095 118.984 118.2563 122.609 119.1132 111.0482 104.7149 111.7046 110.0429 110.8616 108.2539 105.3612 111.3548 111.454 109.7965 110.3029 108.549 120.5448 119.4955 119.9543 120.3336 119.9371 119.7292 120.1745 119.7856 120.0397 120.3443 119.5817 120.0739 119.4886 120.2523 120.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 4 19 9 1 -1 179.1125 -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 41 41 41 42 42 42 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 3 3 11 11 3 3 10 10 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 19 19 27 27 5 5 28 28 5 5 29 29 9 9 18 18 9 9 17 17 14 14 36 36 14 14 37 37 17 17 38 38 18 18 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 15 15 15 16 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 32 33 7 34 35 10 11 10 11 15 23 24 15 23 24 16 25 26 16 25 26 12 28 12 28 13 29 13 29 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 14 19 27 14 19 27 10 30 10 30 11 31 11 31 17 18 17 18 17 18 8 30 8 30 8 31 8 31 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 71.523 -169.7431 -52.8006 178.3658 -62.6524 58.7232 -3.7281 176.1523 176.2215 -3.8981 85.7958 -37.9881 -154.3473 -94.1561 142.0599 25.7008 85.6089 -37.2582 -154.206 -94.4392 142.6938 25.746 179.6857 -1.0824 -0.1996 179.0323 -179.9909 -0.0896 -0.1052 179.796 174.3888 58.9144 -60.8109 -61.6567 -177.1311 63.1435 53.7901 -61.6843 178.5904 179.0783 59.0624 -60.5194 -56.9958 -177.0116 63.4066 58.3423 -61.6736 178.7446 122.9055 -110.239 4.5922 -57.5578 69.2977 -175.8711 179.6566 0.3678 0.1041 -179.1846 -179.9626 0.5649 -0.4124 -179.8849 -50.3786 131.3238 -176.3103 5.3921 67.7627 -110.5349 0.2019 179.4969 -179.0474 0.2476 0.4194 179.8951 -179.4839 -0.0082 -178.1544 2.6945 0.2042 -178.9469 178.3649 -1.7279 0.0813 179.9885 -0.2724 179.8922 178.8749 -0.9605 -0.3006 179.8009 179.7921 -0.1064 0.0527 -179.8363 179.8876 -0.0013 0.2324 -179.8787 -179.8696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,20,21,17,18,12,13,10,11,6,7,15,16,19,14,8,5,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.3,16.3,17.3,19.1/rA:42OONN1C3CCC3CC3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s2s7;s14;s14;s4s9;s17;s18;s20s21;s6;s6;s7;s7;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s18;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.554232 0.000000 3.753520 3.651086 0.000000 8.807484 9.149954 7.102319 0.000000 4.478764 4.449285 1.418472 5.760824 0.000000 2.422020 4.664006 1.482436 7.880154 2.497490 0.000000 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1.538382 0.000000 4.609569 5.947283 2.475003 5.563014 1.430264 2.929329 3.829776 2.462208 3.871905 0.000000 6.025302 4.486727 2.474750 5.173634 1.433390 3.831418 2.923566 2.459914 3.873473 2.442089 0.000000 5.890850 6.950718 3.760629 4.469032 2.470816 4.337344 4.982022 1.412814 2.567475 1.408518 2.808108 0.000000 7.042418 5.760126 3.758682 3.979289 2.472165 4.984440 4.327629 1.416230 2.576252 2.811465 1.404481 2.422798 0.000000 9.491991 8.564020 6.604651 3.564972 5.241691 7.582868 7.348782 2.581156 1.546194 4.882550 4.484379 3.694860 3.163094 0.000000 1.470098 5.599474 2.525155 8.302916 3.343370 1.550708 3.402591 5.785033 7.219144 3.488219 4.640119 4.805567 5.687215 8.309894 0.000000 5.644917 1.469639 2.510754 8.614728 3.326110 3.391396 1.541806 5.757738 7.195625 4.620901 3.465798 5.664623 4.776625 7.527146 4.622715 0.000000 9.396665 8.344549 6.508010 4.932821 5.244395 7.385753 7.280119 3.054780 2.545371 4.880699 4.643325 3.863213 3.570429 1.418358 8.312172 7.228432 0.000000 10.764139 9.366061 7.744031 3.572877 6.398105 8.823925 8.337421 3.765588 2.598080 6.172013 5.448950 4.998474 4.087530 1.414775 9.525011 8.473751 2.442531 0.000000 8.977812 8.852913 6.492046 1.193316 5.128130 7.453884 7.256908 2.479070 1.481468 4.704359 4.449173 3.504710 3.160076 2.511703 7.733339 7.906252 3.816801 2.874080 0.000000 10.581218 8.958985 7.569123 5.990696 6.392720 8.471963 8.208653 4.408067 3.854767 6.156879 5.701914 5.234334 4.704349 2.456650 9.515159 7.933342 1.410599 2.823666 4.967950 0.000000 11.813175 9.913845 8.653968 4.933919 7.368173 9.750960 9.157459 4.927970 3.891559 7.224249 6.373543 6.121747 5.106646 2.454641 10.591610 9.079592 2.819468 1.414856 4.288524 2.442330 0.000000 11.736675 9.729922 8.582922 5.996648 7.372632 9.600200 9.105625 5.194332 4.387888 7.224481 6.490051 6.226126 5.372454 2.842804 10.593709 8.838392 2.449437 2.452528 5.162959 1.415285 1.412188 0.000000 2.765991 5.306092 2.128158 8.190354 2.699177 1.108307 3.363531 5.033619 6.461406 2.658712 4.081335 3.989766 5.042345 7.275312 2.192838 3.973955 6.943072 8.594611 7.356658 8.015392 9.482069 9.231433 0.000000 2.667285 4.179352 2.109228 9.178838 3.373336 1.105256 2.562503 6.163618 7.679686 3.957398 4.548229 5.354495 5.799615 8.436043 2.160543 3.138430 8.141679 9.658676 8.445787 9.129869 10.504370 10.271686 1.771371 0.000000 5.328167 2.597076 2.134481 7.288155 2.705087 3.369730 1.104251 5.034017 6.463510 4.087123 2.655568 5.046022 3.982557 7.110293 3.997993 2.170961 7.225137 7.965370 6.809655 8.162012 8.821860 8.917710 4.225805 3.589346 0.000000 4.176062 2.593120 2.110224 8.701081 3.372730 2.564517 1.104525 6.160644 7.677294 4.549276 3.951638 5.800830 5.345576 8.393069 3.147072 2.158138 8.339630 9.394316 8.159168 9.290133 10.245738 10.204592 3.589507 2.318706 1.768478 0.000000 8.392991 9.015076 6.241881 3.163699 4.863093 6.928036 7.298710 2.145170 1.110603 4.001640 4.604368 2.594498 3.451700 2.155929 7.342852 7.826115 2.859795 3.224677 2.081267 4.167672 4.429208 4.812270 6.529874 7.927493 7.160088 8.207535 0.000000 3.830430 6.401751 2.736256 6.384903 2.199202 2.595859 4.202824 3.435800 4.721674 1.093497 3.447147 2.154428 3.904312 5.770457 2.957642 5.044550 5.680786 7.102666 5.553922 6.943257 8.148925 8.086452 2.090770 3.639773 4.645372 4.717607 4.647371 0.000000 6.452605 3.688459 2.730820 5.780079 2.199756 4.197959 2.582889 3.434975 4.727127 3.445345 1.093456 3.901077 2.151211 5.158359 5.052613 2.937894 5.306382 5.950258 5.171810 6.200290 6.756952 6.875007 4.635093 4.709907 2.071501 3.623843 5.560365 4.373727 0.000000 6.177633 7.972440 4.635358 4.655416 3.454852 4.959803 5.948833 2.176377 2.769620 2.162724 3.905726 1.097731 3.423149 3.943062 5.275513 6.646435 4.093922 5.253970 3.702447 5.466008 6.383824 6.478396 4.451667 5.995745 6.072587 6.698287 2.331676 2.455842 4.998771 0.000000 8.054265 6.037439 4.633065 3.784115 3.456540 5.949992 4.949140 2.177760 2.781121 3.907926 2.160427 3.421075 1.096525 2.993943 6.666275 5.248527 3.573422 3.568419 3.101308 4.507407 4.500979 4.910756 6.067709 6.695637 4.440595 5.984270 3.833177 5.000834 2.455406 4.336816 0.000000 2.049260 5.279221 2.784981 8.557530 3.750967 2.188925 3.206887 6.281976 7.731157 4.189529 4.851209 5.475581 5.988809 8.826610 1.102290 4.557305 8.922784 9.957058 8.099682 10.113350 11.036747 11.114096 3.104172 2.504794 3.649122 2.692949 7.968492 3.860130 5.064299 6.050748 6.871342 0.000000 2.143990 6.243495 2.814797 7.462116 3.164512 2.204352 3.898309 5.172083 6.513810 2.985268 4.424770 4.139370 5.261206 7.727573 1.108926 5.203759 7.857006 8.930638 6.937875 9.138564 10.077633 10.176886 2.566569 3.093429 4.289047 3.859763 6.566861 2.437907 5.008742 4.507511 6.265388 1.791791 0.000000 5.331912 2.140901 2.769183 9.341227 3.735081 3.188175 2.184478 6.258312 7.710861 4.831621 4.173969 5.968155 5.453692 8.030589 4.548922 1.111053 7.576784 9.072676 8.553926 8.252058 9.641104 9.271370 3.615036 2.675044 3.091680 2.503966 8.227005 5.055085 3.850810 6.852717 6.032515 4.623280 5.264725 0.000000 6.298483 2.140951 2.787560 8.018226 3.129037 3.876659 2.189828 5.122829 6.470843 4.385391 2.944109 5.216095 4.091009 6.636679 5.193679 1.109521 6.282450 7.540424 7.250671 6.905986 8.063956 7.780929 4.251078 3.845549 2.537351 3.086173 7.153118 4.982085 2.409654 6.223658 4.465499 5.262942 5.602054 1.802716 0.000000 8.517693 7.906726 5.818400 5.349834 4.612423 6.553938 6.715629 2.788455 2.721433 4.126464 4.280324 3.229187 3.431122 2.178390 7.517408 6.677583 1.096467 3.435352 4.168396 2.176366 3.915826 3.442335 6.015651 7.300148 6.806616 7.736491 2.839591 4.821719 5.048537 3.426602 3.748732 8.206751 7.102890 6.904479 5.798985 0.000000 11.038095 9.747479 8.087868 2.849954 6.734231 9.200368 8.645433 4.061345 2.817355 6.523350 5.741541 5.330956 4.353795 2.179572 9.758955 8.924072 3.438560 1.096024 2.493998 3.919670 2.177404 3.442319 9.056457 10.078496 8.161667 9.665853 3.468671 7.464480 6.212417 5.576211 3.758867 10.117760 9.095610 9.603779 8.049367 4.344273 0.000000 10.705848 9.033276 7.776069 7.009097 6.713165 8.579655 8.412728 5.071383 4.718960 6.485145 6.152171 5.706908 5.337555 3.446741 9.728825 7.982874 2.174028 3.919486 5.942816 1.095834 3.437078 2.180976 8.044441 9.148412 8.489685 9.474072 4.932677 7.179830 6.623380 5.915202 5.246517 10.376895 9.442418 8.173214 6.955379 2.502489 5.015497 0.000000 12.793644 10.660680 9.579344 5.344825 8.302629 10.726651 10.003648 5.860215 4.771189 8.213014 7.229437 7.105270 5.958099 3.443344 11.538442 9.920235 3.915167 2.175560 4.910354 3.437694 1.095720 2.178462 10.505160 11.475749 9.591396 11.088438 5.321693 9.160160 7.529141 7.370638 5.235535 11.933207 11.010951 10.536264 8.900031 5.011506 2.499294 4.346217 0.000000 12.666330 10.354019 9.463789 7.016609 8.308572 10.480592 9.918122 6.255243 5.483449 8.212140 7.410721 7.263690 6.359696 3.938474 11.540565 9.523838 3.442938 3.446042 6.229913 2.183122 2.180404 1.095671 10.098742 11.093343 9.747009 11.019697 5.882935 9.059761 7.716257 7.514785 5.853891 12.059051 11.170911 9.927222 8.438994 4.348125 4.347158 2.515868 2.513392 0.000000 0.990243 7.165661 4.136954 9.544367 4.800607 2.768975 5.153250 6.904734 8.219066 4.472138 6.217386 5.666329 7.112085 9.302916 2.028121 6.091012 9.141330 10.624384 8.887291 10.325540 11.660140 11.531452 2.638571 3.075887 5.906474 4.876131 8.092463 3.536408 6.775282 5.800490 8.169932 2.880144 2.378409 5.705344 6.626633 8.210141 10.943590 10.409388 12.670384 12.457581 0.000000 7.354588 0.989270 4.505842 10.041983 5.267164 5.308310 3.278097 7.436226 8.767453 6.603202 5.094465 7.547679 6.281194 8.885979 6.438798 2.031860 8.555530 9.643603 9.404375 9.026610 10.059764 9.775049 5.920251 4.836308 3.511628 3.517337 9.511122 7.073546 4.278845 8.564023 6.476607 6.184528 7.103530 2.437266 2.414183 8.143693 10.092476 9.013755 10.785301 10.308245 7.888737 0.000000 0.4342202 0.1219785 0.1090075 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12432 LenP2D= 39042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.04D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.187802660221 -956.252301286353 -0.064498626132 -956.448510495332 -0.196209208978 -955.745148787173 0.703361708159 -956.450990685834 -0.705841898661 -956.533010997646 -0.082020311812 -956.533980114036 -0.000969116390 -956.534109851272 -0.000129737236 -956.534123196137 -0.000013344866 -956.534217256389 -0.000094060251 -956.534215932729 0.000001323660 -956.534217885088 -0.000001952360 -956.534217872502 0.000000012586 -956.534217909507 -0.000000037005 -956.534217917821 -0.000000008315 -956.534217918367 -0.000000000546 -956.534217918387 -0.000000000020 -956.534217918383 0.000000000004 -956.534217918 18 9.525446503658e+02 -5.551774456668e+03 1.980675468538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.76117899e-01 1.31800724e+00 -1.98168592e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 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 1 1 1 1 1 1 1 1 -0.024255751 -0.011595198 -0.003613047 -0.006389568 0.007106812 0.018653335 -0.008089346 -0.010476490 0.013632932 0.011659154 -0.042759841 0.074899439 -0.016212825 0.009065227 -0.007272087 0.005420275 0.008585146 -0.005718314 0.005497079 0.001636786 -0.008925853 0.001219068 -0.003853413 -0.003872255 0.005653126 -0.010978194 -0.011056937 -0.004065200 -0.001663985 -0.002235082 -0.002545959 0.005315022 0.003860763 0.001522085 -0.004010941 -0.002196173 0.005711518 0.001283748 0.004909970 0.001206133 -0.007205094 0.000503902 0.001507576 0.006009038 0.005472986 -0.001288700 -0.002156960 0.007652648 -0.002201028 -0.001706009 -0.003283856 -0.000510097 -0.000986177 0.006654974 -0.007630753 0.036477612 -0.067497470 0.000441616 0.003143976 -0.010050561 0.004393134 0.005171840 0.007872219 0.006655057 0.008085231 -0.001149520 -0.003409652 0.000560130 0.004037362 0.004228478 -0.003849206 0.003906929 -0.001431242 0.000834489 -0.006582691 0.004804331 0.000087211 -0.004800772 -0.004240508 0.008161394 0.010043758 -0.001287201 -0.002157667 -0.002428516 0.000157854 0.002305183 0.000598260 0.002064519 -0.003556189 -0.001975328 0.001165109 0.001573834 0.001294808 0.006265782 0.003321307 -0.001084608 0.005801973 0.002750995 0.002322751 -0.000608343 -0.005611897 -0.006654386 0.002873163 -0.006447004 -0.004322021 -0.002658908 -0.003008014 -0.003682239 -0.000466776 -0.003218375 0.003195955 0.000825089 0.001429770 -0.004314214 0.002094527 0.001927186 0.003211971 0.003288954 0.003722930 -0.000852603 0.002754181 -0.005900100 -0.007786217 0.000082078 0.012585888 -0.001370211 0.074899439 0.011873617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.550370471269 -956.550382448290 -0.000011977021 -956.550381974275 0.000000474015 -956.550382623569 -0.000000649294 -956.550382635990 -0.000000012421 -956.550382645076 -0.000000009086 -956.550382646002 -0.000000000927 -956.550382646030 -0.000000000027 -956.550382646042 -0.000000000013 -956.550382646 9 9.516672495340e+02 -5.499246896169e+03 1.954845134890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771904 -18.771733 -14.032890 -14.010462 -9.958771 -9.957598 -9.956495 -9.953885 -9.945501 -9.944979 -9.941783 -9.929026 -9.917855 -9.913686 -9.912509 -9.911601 -9.911238 -9.910884 -9.910039 -9.909909 -9.908484 -9.906687 -0.938068 -0.937433 -0.879028 -0.835375 -0.793458 -0.777473 -0.737132 -0.709012 -0.692248 -0.679980 -0.679662 -0.661292 -0.633110 -0.591286 -0.576586 -0.556600 -0.553729 -0.540769 -0.522248 -0.494739 -0.477037 -0.475901 -0.464804 -0.461747 -0.439341 -0.430903 -0.425456 -0.418906 -0.414230 -0.398938 -0.396142 -0.391054 -0.386450 -0.380669 -0.378390 -0.372964 -0.365861 -0.347212 -0.339720 -0.338087 -0.327889 -0.325613 -0.315712 -0.308042 -0.304605 -0.297630 -0.294684 -0.289535 -0.286930 -0.284311 -0.262083 -0.235228 -0.234466 -0.231754 -0.229655 -0.225419 -0.173152 -0.049815 -0.046425 -0.040668 -0.032818 -0.005678 0.000884 0.014440 0.025035 0.065705 0.073287 0.076994 0.084521 0.091869 0.096593 0.099981 0.102151 0.106786 0.111640 0.120098 0.121197 0.127552 0.130215 0.131963 0.135855 0.137975 0.142650 0.151309 0.160515 0.162839 0.168642 0.172392 0.181155 0.191333 0.192477 0.193826 0.200840 0.205829 0.211582 0.215633 0.233719 0.238581 0.241002 0.254270 0.256802 0.259617 0.265623 0.272710 0.277445 0.287998 0.292852 0.300557 0.302037 0.306336 0.313507 0.320136 0.322580 0.326885 0.335196 0.339031 0.341734 0.349757 0.358253 0.360712 0.367899 0.369238 0.373810 0.378371 0.381312 0.387640 0.398840 0.404174 0.408263 0.412502 0.420010 0.423642 0.427345 0.433398 0.435491 0.449574 0.453659 0.459798 0.464508 0.472814 0.477195 0.490921 0.492108 0.496172 0.505313 0.515633 0.538618 0.559404 0.573269 0.576914 0.603734 0.613120 0.615586 0.620653 0.626682 0.634400 0.644649 0.647356 0.652020 0.657576 0.673708 0.682536 0.701916 0.716177 0.732149 0.749502 0.759685 0.771880 0.781204 0.810033 0.814799 0.842244 0.861571 0.867256 0.872971 0.880866 0.891099 0.906407 0.923008 0.932734 0.943074 0.951910 0.959643 0.967124 0.996711 1.000163 1.005932 1.018272 1.025600 1.032216 1.049863 1.057479 1.064809 1.091059 1.093417 1.104501 1.111083 1.125868 1.149267 1.160679 1.184290 1.194517 1.199341 1.221856 1.262499 1.310141 1.331289 1.355338 1.417831 1.427254 1.464862 1.485737 1.511431 1.564713 1.626660 1.634817 22.279918 22.365125 22.479277 22.486004 22.535837 22.553431 22.553884 22.574151 22.579711 22.588265 22.621771 22.633161 22.645085 22.680152 22.704873 22.743590 22.772615 22.791869 31.499608 31.552886 41.462467 41.464858 29.119225 29.119156 22.047089 22.047736 15.956271 15.957198 15.959916 15.959698 15.957682 15.948201 15.957551 15.955311 15.955000 15.954497 15.955701 15.955569 15.956270 15.954566 15.954049 15.954499 15.954357 15.954268 2.530986 2.546042 1.832112 2.153598 1.536084 1.510316 1.545031 1.534408 1.638073 1.607788 1.620124 1.658258 1.725608 1.531871 1.583755 1.416336 1.456311 1.516165 1.427459 1.150526 1.161296 1.322713 1.509283 1.333066 1.337145 1.330633 1.234917 1.257525 1.409235 1.370152 1.368623 1.282375 1.389312 1.293982 1.192655 1.341427 1.405389 1.369345 1.224738 1.352108 1.206179 1.069207 1.424340 1.446657 1.407223 1.867099 2.005651 1.686864 1.693159 1.537760 1.492205 2.043104 1.441426 1.183469 1.896597 1.239435 1.652668 1.336944 1.395998 1.461249 1.611927 1.792765 1.816510 1.527612 1.419291 1.240386 1.506301 1.376641 1.369575 1.547887 1.211445 1.189899 1.553834 1.366095 1.495202 1.686539 1.464039 1.173519 1.434032 1.261764 1.481735 1.691054 1.311523 1.306206 1.300950 1.405165 1.391875 1.489649 1.644729 1.362487 1.390125 1.466001 1.327482 1.177147 1.183896 1.241317 1.451015 1.284216 1.285079 1.501268 1.184179 1.645897 1.323587 1.564102 1.370413 1.683612 1.512302 1.856706 1.501818 1.839962 1.568716 1.516224 1.422044 1.647022 1.708070 1.694770 1.624198 2.053617 1.780838 1.648039 1.955184 1.644313 1.694650 1.834241 1.856641 1.673402 1.922423 1.994797 1.805097 2.033350 1.831516 1.936804 1.771516 2.095533 2.052415 2.129937 1.993122 1.851964 2.047440 1.866749 1.833355 2.063929 1.946929 2.041419 1.691771 1.786663 1.924587 2.300672 2.217871 2.438795 2.114551 2.358007 2.082430 3.137928 2.609902 2.504854 2.333091 2.257703 2.322797 2.058464 2.018171 1.952759 2.344256 2.719585 2.387441 2.450824 2.442061 2.545803 2.389829 3.542434 2.917611 2.493542 3.066714 2.860199 2.752768 2.859576 2.960986 2.931554 2.869938 2.888788 2.933835 2.902256 2.746306 2.972292 2.902577 3.057118 2.858070 2.812130 2.822611 2.966755 3.096779 2.985700 2.813831 2.697186 2.700281 2.901697 2.749986 2.684909 2.838974 2.702835 2.661832 2.680613 2.818058 2.676326 2.814935 2.906680 3.309158 3.058169 3.074446 3.126347 2.995594 2.903560 3.072200 4.190539 4.627148 4.466181 57.410860 57.406738 57.408496 57.405759 57.416503 57.407332 57.407304 57.398357 57.392128 57.405415 57.386812 57.401152 57.394195 57.397029 57.383789 57.401344 57.380044 57.385861 80.060357 80.069850 105.852666 105.852192 9.516672495340D+02 PT9114.800S Sun Feb 4 00:46:54 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N 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 H H H H H H H H -0.420324 -0.442437 -0.166758 0.017832 0.467504 -0.460289 -0.408992 0.536046 -0.423793 -0.378474 -0.375931 -0.504189 -0.383861 0.473666 -0.335058 -0.343678 -0.411600 -0.398804 -0.222481 -0.230636 -0.241411 -0.245020 0.208357 0.245509 0.240056 0.244341 0.251091 0.221462 0.245430 0.232037 0.247053 0.226876 0.225886 0.203635 0.226360 0.239075 0.258628 0.230056 0.232712 0.234161 0.338224 0.347737 0.00000 -9.95760 -9.95649 -9.95388 -9.94550 -9.94498 -9.94178 -9.92903 -9.91786 -9.91369 -9.91251 -9.91160 -9.91124 -9.91088 -9.91004 -9.90991 -9.90848 -9.90669 -0.93807 -0.93743 -0.87903 -0.83537 -0.79346 -0.77747 -0.73713 -0.70901 -0.69225 -0.67998 -0.67966 -0.66129 -0.63311 -0.59129 -0.57659 -0.55660 -0.55373 -0.54077 -0.52225 -0.49474 -0.47704 -0.47590 -0.46480 -0.46175 -0.43934 -0.43090 -0.42546 -0.41891 -0.41423 -0.39894 -0.39614 -0.39105 -0.38645 -0.38067 -0.37839 -0.37296 -0.36586 -0.34721 -0.33972 -0.33809 -0.32789 -0.32561 -0.31571 -0.30804 -0.30461 -0.29763 -0.29468 -0.28954 -0.28693 -0.28431 -0.26208 -0.23523 -0.23447 -0.23175 -0.22965 -0.22542 -0.17315 -0.04982 -0.04643 -0.04067 -0.03282 -0.00568 0.00088 0.01444 0.02503 0.06571 0.07329 0.07699 0.08452 0.09187 0.09659 0.09998 0.10215 0.10679 0.11164 0.12010 0.12120 0.12755 0.13021 0.13196 0.13586 0.13798 0.14265 0.15131 0.16052 0.16284 0.16864 0.17239 0.18115 0.19133 0.19248 0.19383 0.20084 0.20583 0.21158 0.21563 0.23372 0.23858 0.24100 0.25427 0.25680 0.25962 0.26562 0.27271 0.27744 0.28800 0.29285 0.30056 0.30204 0.30634 0.31351 0.32014 0.32258 0.32688 0.33520 0.33903 0.34173 0.34976 0.35825 0.36071 0.36790 0.36924 0.37381 0.37837 0.38131 0.38764 0.39884 0.40417 0.40826 0.41250 0.42001 0.42364 0.42734 0.43340 0.43549 0.44957 0.45366 0.45980 0.46451 0.47281 0.47719 0.49092 0.49211 0.49617 0.50531 0.51563 0.53862 0.55940 0.57327 0.57691 0.60373 0.61312 0.61559 0.62065 0.62668 0.63440 0.64465 0.64736 0.65202 0.65758 0.67371 0.68254 0.70192 0.71618 0.73215 0.74950 0.75969 0.77188 0.78120 0.81003 0.81480 0.84224 0.86157 0.86726 0.87297 0.88087 0.89110 0.90641 0.92301 0.93273 0.94307 0.95191 0.95964 0.96712 0.99671 1.00016 1.00593 1.01827 1.02560 1.03222 1.04986 1.05748 1.06481 1.09106 1.09342 1.10450 1.11108 1.12587 1.14927 1.16068 1.18429 1.19452 1.19934 1.22186 1.26250 1.31014 1.33129 1.35534 1.41783 1.42725 1.46486 1.48574 1.51143 1.56471 1.62666 1.63482 22.27992 22.36513 22.47928 22.48600 22.53584 22.55343 22.55388 22.57415 22.57971 22.58826 22.62177 22.63316 22.64508 22.68015 22.70487 22.74359 22.77262 22.79187 31.49961 31.55289 41.46247 41.46486 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 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37 38 39 40 41 42 O O N N 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 H H H H H H H H -0.430499 -0.446544 -0.160410 -0.016952 0.430837 -0.442574 -0.422714 0.526062 -0.371338 -0.364380 -0.360734 -0.487870 -0.389536 0.402981 -0.328102 -0.326705 -0.379880 -0.400034 -0.204215 -0.229513 -0.225603 -0.244993 0.214834 0.244883 0.244083 0.246989 0.260021 0.219693 0.235608 0.228213 0.241480 0.227453 0.218978 0.197173 0.220985 0.243730 0.254190 0.226538 0.229305 0.230285 0.337338 0.350935 0.00000 -3.31324827e-01 1.24880666e+00 -2.12621018e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8421 3.1741 -5.4043 6.3238 -142.8220 -122.2156 -136.0356 3.7782 0.1578 8.3320 -9.1309 11.4754 -2.3445 3.7782 0.1578 8.3320 215.6247 50.2024 -53.1068 -18.4839 84.9581 -33.0994 -21.8283 11.1513 -58.8369 25.8647 -11028.3651 -1854.1742 -1117.6170 -45.7944 -90.3390 -168.8503 97.4762 -180.8868 134.9248 -2023.0577 -1850.5039 -590.2070 -30.0058 -29.5123 195.9142 0 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AuxInfo=1/0/N:22,20,21,17,18,12,13,10,11,6,7,15,16,19,14,8,5,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.3,16.3,17.3,19.1/rA:42OONN1C3CCC3CC3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s2s7;s14;s14;s4s9;s17;s18;s20s21;s6;s6;s7;s7;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s18;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249148 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,12,13,10,11,6,7,15,16,19,14,8,5,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.3,16.3,17.3,19.1/rA:42OONN1C3CCC3CC3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s2s7;s14;s14;s4s9;s17;s18;s20s21;s6;s6;s7;s7;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s18;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32552.inp" -scrdir="/scratch/" chk=000249148-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 000249148 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 16 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000068 0.000021 0.084303 0.026640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.373314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.1841242344 260 608 260 79 79 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,20,21,17,18,12,13,10,11,6,7,15,16,19,14,8,5,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.3,16.3,17.3,19.1/rA:42OONN1C3CCC3CC3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s2s7;s14;s14;s4s9;s17;s18;s20s21;s6;s6;s7;s7;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s18;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.581986 0.000000 3.805677 3.735751 0.000000 9.570054 9.446413 7.194896 0.000000 4.666242 4.576975 1.404908 5.898369 0.000000 2.490663 4.580894 1.472383 8.180566 2.512991 0.000000 4.610801 2.395306 1.472591 7.859803 2.511885 2.507256 0.000000 7.013555 6.899867 4.289472 3.512613 2.884573 5.217564 5.212067 0.000000 8.399945 8.287659 5.827842 2.674699 4.422938 6.720188 6.716336 1.538382 0.000000 4.609569 5.947283 2.475003 5.563015 1.430264 2.929328 3.829776 2.462208 3.871906 0.000000 6.025302 4.486727 2.474750 5.173635 1.433390 3.831417 2.923566 2.459914 3.873474 2.442089 0.000000 5.890849 6.950718 3.760629 4.469032 2.470816 4.337343 4.982021 1.412813 2.567475 1.408518 2.808108 0.000000 7.042418 5.760127 3.758683 3.979289 2.472165 4.984440 4.327629 1.416229 2.576252 2.811465 1.404482 2.422797 0.000000 9.491991 8.564020 6.604651 3.564971 5.241691 7.582867 7.348782 2.581156 1.546193 4.882550 4.484379 3.694860 3.163093 0.000000 1.470099 5.599474 2.525154 8.302916 3.343369 1.550707 3.402591 5.785032 7.219143 3.488218 4.640118 4.805566 5.687215 8.309894 0.000000 5.644917 1.469639 2.510754 8.614728 3.326109 3.391396 1.541806 5.757737 7.195624 4.620900 3.465797 5.664622 4.776625 7.527145 4.622715 0.000000 9.396664 8.344548 6.508010 4.932821 5.244394 7.385753 7.280119 3.054780 2.545371 4.880699 4.643325 3.863213 3.570429 1.418359 8.312172 7.228431 0.000000 10.764139 9.366061 7.744031 3.572877 6.398105 8.823924 8.337421 3.765588 2.598080 6.172013 5.448950 4.998475 4.087529 1.414775 9.525010 8.473750 2.442532 0.000000 8.977813 8.852913 6.492047 1.193315 5.128131 7.453884 7.256908 2.479071 1.481469 4.704360 4.449174 3.504711 3.160076 2.511703 7.733339 7.906252 3.816802 2.874080 0.000000 10.581218 8.958986 7.569123 5.990696 6.392721 8.471963 8.208653 4.408067 3.854767 6.156880 5.701915 5.234335 4.704350 2.456650 9.515158 7.933342 1.410600 2.823667 4.967951 0.000000 11.813175 9.913846 8.653968 4.933919 7.368173 9.750960 9.157459 4.927970 3.891559 7.224250 6.373544 6.121747 5.106646 2.454641 10.591609 9.079591 2.819468 1.414856 4.288525 2.442330 0.000000 11.736675 9.729922 8.582922 5.996648 7.372632 9.600199 9.105625 5.194332 4.387888 7.224481 6.490051 6.226126 5.372454 2.842804 10.593708 8.838392 2.449437 2.452529 5.162960 1.415284 1.412188 0.000000 2.765991 5.306093 2.128159 8.190354 2.699177 1.108308 3.363532 5.033618 6.461405 2.658711 4.081334 3.989765 5.042345 7.275312 2.192838 3.973956 6.943071 8.594611 7.356659 8.015392 9.482069 9.231432 0.000000 2.667285 4.179352 2.109228 9.178839 3.373336 1.105256 2.562503 6.163618 7.679687 3.957398 4.548229 5.354495 5.799615 8.436043 2.160543 3.138431 8.141679 9.658676 8.445787 9.129870 10.504371 10.271686 1.771372 0.000000 5.328167 2.597077 2.134481 7.288155 2.705086 3.369730 1.104251 5.034016 6.463510 4.087123 2.655567 5.046021 3.982557 7.110292 3.997993 2.170961 7.225136 7.965369 6.809655 8.162012 8.821860 8.917709 4.225806 3.589346 0.000000 4.176062 2.593120 2.110224 8.701082 3.372730 2.564517 1.104526 6.160644 7.677294 4.549275 3.951638 5.800830 5.345576 8.393070 3.147072 2.158138 8.339630 9.394316 8.159169 9.290133 10.245738 10.204592 3.589508 2.318706 1.768478 0.000000 8.392991 9.015076 6.241881 3.163698 4.863092 6.928035 7.298710 2.145170 1.110603 4.001640 4.604368 2.594498 3.451699 2.155929 7.342852 7.826115 2.859796 3.224678 2.081267 4.167673 4.429209 4.812271 6.529873 7.927493 7.160087 8.207535 0.000000 3.830430 6.401752 2.736257 6.384903 2.199203 2.595859 4.202825 3.435800 4.721673 1.093497 3.447147 2.154428 3.904312 5.770457 2.957642 5.044550 5.680786 7.102666 5.553923 6.943258 8.148925 8.086452 2.090770 3.639773 4.645371 4.717608 4.647370 0.000000 6.452606 3.688459 2.730821 5.780079 2.199756 4.197959 2.582889 3.434975 4.727127 3.445345 1.093456 3.901076 2.151211 5.158359 5.052613 2.937894 5.306382 5.950258 5.171811 6.200290 6.756952 6.875007 4.635094 4.709907 2.071501 3.623843 5.560365 4.373728 0.000000 6.177632 7.972440 4.635358 4.655416 3.454852 4.959802 5.948833 2.176377 2.769620 2.162724 3.905726 1.097731 3.423149 3.943062 5.275512 6.646434 4.093922 5.253970 3.702448 5.466008 6.383824 6.478397 4.451666 5.995745 6.072587 6.698287 2.331676 2.455842 4.998772 0.000000 8.054264 6.037438 4.633065 3.784116 3.456539 5.949992 4.949140 2.177760 2.781122 3.907926 2.160427 3.421075 1.096525 2.993944 6.666275 5.248526 3.573423 3.568419 3.101309 4.507408 4.500980 4.910756 6.067709 6.695637 4.440594 5.984270 3.833177 5.000834 2.455406 4.336817 0.000000 2.049260 5.279221 2.784981 8.557531 3.750968 2.188925 3.206887 6.281976 7.731157 4.189529 4.851209 5.475581 5.988809 8.826610 1.102291 4.557305 8.922784 9.957058 8.099683 10.113351 11.036747 11.114096 3.104173 2.504794 3.649122 2.692949 7.968492 3.860131 5.064300 6.050748 6.871342 0.000000 2.143990 6.243496 2.814797 7.462116 3.164513 2.204352 3.898309 5.172083 6.513810 2.985268 4.424770 4.139370 5.261207 7.727573 1.108926 5.203759 7.857006 8.930638 6.937876 9.138565 10.077634 10.176886 2.566569 3.093429 4.289047 3.859763 6.566861 2.437907 5.008743 4.507511 6.265388 1.791791 0.000000 5.331912 2.140901 2.769184 9.341227 3.735081 3.188175 2.184479 6.258312 7.710861 4.831621 4.173969 5.968155 5.453693 8.030590 4.548921 1.111054 7.576784 9.072676 8.553927 8.252058 9.641105 9.271370 3.615036 2.675044 3.091681 2.503966 8.227005 5.055086 3.850811 6.852717 6.032515 4.623280 5.264726 0.000000 6.298483 2.140951 2.787560 8.018226 3.129037 3.876659 2.189828 5.122828 6.470842 4.385390 2.944108 5.216094 4.091009 6.636679 5.193679 1.109521 6.282449 7.540424 7.250671 6.905986 8.063955 7.780929 4.251078 3.845549 2.537351 3.086173 7.153118 4.982085 2.409653 6.223658 4.465499 5.262942 5.602055 1.802717 0.000000 8.517693 7.906726 5.818400 5.349834 4.612423 6.553939 6.715629 2.788455 2.721432 4.126464 4.280325 3.229187 3.431121 2.178391 7.517408 6.677583 1.096466 3.435352 4.168397 2.176366 3.915826 3.442335 6.015651 7.300148 6.806616 7.736491 2.839592 4.821719 5.048537 3.426602 3.748732 8.206752 7.102890 6.904480 5.798985 0.000000 11.038094 9.747479 8.087868 2.849953 6.734231 9.200367 8.645433 4.061345 2.817356 6.523351 5.741541 5.330956 4.353794 2.179572 9.758955 8.924071 3.438560 1.096023 2.493997 3.919671 2.177405 3.442319 9.056456 10.078496 8.161666 9.665853 3.468671 7.464480 6.212417 5.576212 3.758867 10.117760 9.095610 9.603779 8.049366 4.344272 0.000000 10.705848 9.033276 7.776070 7.009097 6.713165 8.579656 8.412728 5.071383 4.718960 6.485145 6.152172 5.706908 5.337556 3.446742 9.728824 7.982874 2.174028 3.919487 5.942817 1.095833 3.437078 2.180976 8.044441 9.148413 8.489685 9.474072 4.932678 7.179830 6.623381 5.915202 5.246518 10.376895 9.442418 8.173215 6.955379 2.502489 5.015498 0.000000 12.793643 10.660679 9.579344 5.344824 8.302629 10.726651 10.003647 5.860214 4.771189 8.213014 7.229437 7.105270 5.958098 3.443344 11.538441 9.920234 3.915167 2.175560 4.910354 3.437694 1.095719 2.178462 10.505159 11.475749 9.591395 11.088437 5.321693 9.160159 7.529140 7.370638 5.235535 11.933207 11.010951 10.536263 8.900030 5.011505 2.499294 4.346217 0.000000 12.666330 10.354019 9.463790 7.016609 8.308572 10.480592 9.918122 6.255243 5.483449 8.212140 7.410722 7.263690 6.359697 3.938475 11.540565 9.523838 3.442939 3.446043 6.229914 2.183122 2.180404 1.095671 10.098742 11.093344 9.747009 11.019698 5.882935 9.059761 7.716258 7.514786 5.853892 12.059051 11.170912 9.927223 8.438994 4.348125 4.347159 2.515868 2.513392 0.000000 0.990242 7.165661 4.136954 9.544367 4.800607 2.768975 5.153249 6.904733 8.219066 4.472138 6.217385 5.666329 7.112085 9.302916 2.028121 6.091012 9.141329 10.624384 8.887291 10.325541 11.660140 11.531451 2.638570 3.075886 5.906474 4.876131 8.092463 3.536408 6.775282 5.800490 8.169932 2.880144 2.378409 5.705344 6.626633 8.210141 10.943590 10.409388 12.670384 12.457581 0.000000 7.354588 0.989270 4.505843 10.041983 5.267164 5.308310 3.278097 7.436225 8.767453 6.603201 5.094465 7.547679 6.281194 8.885979 6.438798 2.031860 8.555530 9.643603 9.404376 9.026610 10.059764 9.775049 5.920252 4.836308 3.511629 3.517337 9.511122 7.073546 4.278845 8.564023 6.476607 6.184528 7.103530 2.437266 2.414183 8.143693 10.092475 9.013755 10.785301 10.308245 7.888737 0.000000 C18H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,20,21,17,18,12,13,10,11,6,7,15,16,19,14,8,5,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.3,16.3,17.3,19.1/rA:42OONN1C3CCC3CC3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s2s7;s14;s14;s4s9;s17;s18;s20s21;s6;s6;s7;s7;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s18;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4342202 0.1219785 0.1090075 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= 14878 NPrTT= 75988 LenC2= 12432 LenP2D= 39042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.04D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.222411211480 -956.267760067586 -0.045348856105 -956.446322875841 -0.178562808256 -955.749256819378 0.697066056463 -956.475861426002 -0.726604606624 -956.548773478304 -0.072912052302 -956.549989153607 -0.001215675303 -956.550199037511 -0.000209883904 -956.550225766549 -0.000026729038 -956.550231828895 -0.000006062346 -956.550378258583 -0.000146429688 -956.550378546029 -0.000000287446 -956.550378476390 0.000000069640 -956.550378620392 -0.000000144002 -956.550378647767 -0.000000027375 -956.550378648719 -0.000000000953 -956.550378648786 -0.000000000067 -956.550378648838 -0.000000000051 -956.550378649 18 9.516672441389e+02 -5.499246932556e+03 1.954845185533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541490. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.05D+02 1.11D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.22D+02 2.66D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 7.39D-01 5.55D-02. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.72D-04 1.30D-03. 81 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 6.75D-08 2.49D-05. 10 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 5.27D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.80D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 598 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.725 6.789 188.015 19.080 -5.247 173.738 461.824 8.101 331.065 58.084 -1.587 350.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3970.800S Sun Feb 4 01:03:45 2018 -18.77191 -18.77173 -14.03289 -14.01046 -9.95877 -9.95760 -9.95649 -9.95388 -9.94550 -9.94498 -9.94178 -9.92903 -9.91785 -9.91368 -9.91251 -9.91160 -9.91124 -9.91089 -9.91004 -9.90991 -9.90848 -9.90668 -0.93807 -0.93743 -0.87903 -0.83537 -0.79346 -0.77748 -0.73713 -0.70901 -0.69225 -0.67998 -0.67966 -0.66129 -0.63311 -0.59129 -0.57659 -0.55660 -0.55373 -0.54077 -0.52225 -0.49474 -0.47704 -0.47590 -0.46480 -0.46175 -0.43934 -0.43090 -0.42546 -0.41891 -0.41423 -0.39894 -0.39614 -0.39105 -0.38645 -0.38067 -0.37839 -0.37296 -0.36586 -0.34721 -0.33972 -0.33809 -0.32789 -0.32561 -0.31571 -0.30804 -0.30460 -0.29763 -0.29468 -0.28953 -0.28693 -0.28431 -0.26208 -0.23523 -0.23447 -0.23175 -0.22965 -0.22542 -0.17315 -0.04981 -0.04643 -0.04067 -0.03282 -0.00567 0.00089 0.01444 0.02504 0.06571 0.07329 0.07699 0.08452 0.09187 0.09658 0.09998 0.10216 0.10679 0.11164 0.12010 0.12120 0.12755 0.13022 0.13196 0.13586 0.13798 0.14265 0.15131 0.16052 0.16284 0.16864 0.17239 0.18116 0.19134 0.19247 0.19383 0.20084 0.20583 0.21158 0.21563 0.23372 0.23859 0.24100 0.25427 0.25680 0.25962 0.26562 0.27271 0.27745 0.28801 0.29285 0.30056 0.30204 0.30633 0.31351 0.32014 0.32258 0.32689 0.33520 0.33903 0.34174 0.34976 0.35825 0.36071 0.36790 0.36925 0.37382 0.37837 0.38131 0.38762 0.39884 0.40418 0.40826 0.41250 0.42001 0.42363 0.42735 0.43340 0.43550 0.44958 0.45367 0.45980 0.46451 0.47281 0.47720 0.49092 0.49210 0.49618 0.50532 0.51564 0.53862 0.55940 0.57328 0.57692 0.60374 0.61313 0.61559 0.62066 0.62668 0.63440 0.64466 0.64735 0.65202 0.65757 0.67371 0.68254 0.70191 0.71618 0.73215 0.74951 0.75969 0.77187 0.78121 0.81003 0.81480 0.84225 0.86157 0.86726 0.87297 0.88086 0.89110 0.90641 0.92301 0.93273 0.94307 0.95191 0.95964 0.96712 0.99671 1.00016 1.00593 1.01828 1.02560 1.03222 1.04987 1.05749 1.06481 1.09106 1.09341 1.10450 1.11109 1.12587 1.14927 1.16068 1.18429 1.19452 1.19934 1.22185 1.26250 1.31015 1.33129 1.35534 1.41784 1.42726 1.46487 1.48574 1.51144 1.56470 1.62666 1.63482 22.27992 22.36512 22.47928 22.48600 22.53584 22.55343 22.55388 22.57415 22.57971 22.58827 22.62177 22.63316 22.64509 22.68015 22.70487 22.74359 22.77261 22.79187 31.49961 31.55289 41.46247 41.46486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N 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 H H H H H H H H -0.430505 -0.446545 -0.160405 -0.016954 0.430876 -0.442603 -0.422644 0.526186 -0.371283 -0.364422 -0.360719 -0.487877 -0.389648 0.402990 -0.328060 -0.326704 -0.379911 -0.400059 -0.204231 -0.229530 -0.225587 -0.244991 0.214853 0.244874 0.244065 0.246965 0.259999 0.219692 0.235592 0.228210 0.241484 0.227448 0.218960 0.197165 0.220974 0.243734 0.254199 0.226548 0.229301 0.230289 0.337339 0.350934 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 N N C C C C C C C C C C C C C C C C C C -0.093166 -0.095610 -0.160405 -0.016954 0.430876 0.017124 0.068386 0.526186 -0.111284 -0.144730 -0.125127 -0.259667 -0.148163 0.402990 0.118348 0.091435 -0.136178 -0.145860 -0.204231 -0.002981 0.003714 -0.014703 0.00000 -3.98629325e-01 1.27775006e+00 -2.09731541e+00 2.87725387e+02 6.78857580e+00 1.88014621e+02 1.90798947e+01 -5.24692136e+00 1.73738253e+02 -9.2422 -3.2261 -0.0006 0.0002 0.0003 4.6736 14.8707 23.1356 28.7603 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2870 22.7676 28.5019 39.8829 50.4076 60.1297 68.6955 90.6591 106.8341 120.1419 128.4423 154.2176 181.0277 220.9622 243.0129 254.8087 273.1779 287.3504 295.9187 309.6732 329.3919 342.2094 383.5356 395.8420 403.4328 418.8512 435.8034 472.7569 478.3575 534.8233 585.7616 597.9023 617.1841 629.3369 647.1305 702.3091 723.0368 731.4201 760.0530 795.4058 802.4656 812.5180 818.1668 826.2327 850.3065 856.7347 929.3383 930.9049 952.0916 956.5673 964.2147 971.5072 980.9902 984.0647 991.2929 998.0774 998.2286 1000.4411 1024.6695 1029.1111 1045.9466 1088.0981 1099.8273 1131.1901 1155.3882 1173.2522 1180.5049 1190.9677 1193.8663 1197.5332 1207.3781 1213.3135 1228.0658 1230.9122 1259.1216 1281.5140 1293.9296 1299.3826 1324.9087 1328.8739 1341.8312 1352.2372 1377.2263 1380.5734 1382.5110 1392.0222 1413.5885 1433.3419 1438.5363 1471.9753 1481.6715 1482.5024 1488.1342 1501.6895 1521.1866 1568.7366 1594.7671 1613.1945 1630.3185 2187.9023 2949.1819 2967.7160 2979.4635 2985.7262 3003.1929 3017.0397 3048.4835 3076.0770 3088.0142 3113.7035 3122.3902 3128.6804 3128.8930 3139.2849 3149.0115 3157.9091 3164.9710 3166.0511 3566.4381 3581.5546 6.1783 4.2721 5.0716 5.4146 6.4681 5.6603 4.0331 5.9913 2.2301 6.0498 2.3982 5.0806 4.0375 3.9485 3.8398 1.1248 1.9528 1.8161 3.4902 6.1523 4.9770 4.7568 4.0146 3.7318 2.8279 3.1413 5.5364 4.4498 3.6577 2.6012 4.5563 4.4186 6.3983 6.2191 5.8886 2.3251 2.0840 3.1756 3.1061 1.4183 1.1542 1.6333 2.3756 1.3386 3.6305 1.2938 1.4543 1.4809 1.4892 2.7778 4.5086 3.6474 1.4039 5.1580 6.0740 1.4719 2.4147 2.9443 4.1090 2.2083 1.5466 1.5910 1.5259 1.5698 1.4770 1.0531 2.3191 1.3394 1.2621 1.3910 1.2265 1.1880 2.2884 2.0205 1.4107 1.3320 1.1822 1.1634 1.3033 1.3517 1.2718 1.2534 2.5229 1.8493 6.4543 2.0644 1.4046 3.4131 2.2470 1.0849 1.0827 2.2277 1.0859 1.1469 2.5899 6.6945 6.2695 6.0012 6.3375 12.5855 1.0561 1.0811 1.0631 1.0676 1.1058 1.0605 1.0968 1.1049 1.1011 1.0893 1.0853 1.0886 1.0880 1.0920 1.0962 1.0928 1.1015 1.0937 1.0665 1.0668 0.0004 0.0013 0.0024 0.0051 0.0097 0.0121 0.0112 0.0290 0.0150 0.0514 0.0233 0.0712 0.0780 0.1136 0.1336 0.0430 0.0859 0.0883 0.1801 0.3476 0.3182 0.3282 0.3479 0.3445 0.2712 0.3247 0.6195 0.5860 0.4931 0.4384 0.9211 0.9307 1.4360 1.4513 1.4529 0.6757 0.6419 1.0009 1.0572 0.5287 0.4379 0.6353 0.9369 0.5384 1.5466 0.5595 0.7400 0.7561 0.7954 1.4976 2.4697 2.0283 0.7960 2.9429 3.5167 0.8639 1.4177 1.7363 2.5419 1.3780 0.9969 1.1098 1.0875 1.1835 1.1617 0.8541 1.9042 1.1193 1.0598 1.1753 1.0534 1.0305 2.0334 1.8037 1.3177 1.2889 1.1661 1.1573 1.3480 1.4064 1.3492 1.3504 2.8194 2.0767 7.2684 2.3569 1.6536 4.1314 2.7396 1.3850 1.4004 2.8847 1.4169 1.5238 3.5310 9.7066 9.3946 9.2016 9.9245 35.4958 5.4119 5.6100 5.5605 5.6074 5.8761 5.6873 6.0055 6.1596 6.1862 6.2223 6.2341 6.2782 6.2754 6.3407 6.4047 6.4209 6.5011 6.4592 7.9922 8.0626 0.1588 0.0453 0.0048 0.2409 3.4133 0.0481 0.6723 2.6908 17.5613 4.7787 1.7873 3.0931 1.1053 8.8608 3.5913 142.8656 61.4906 68.6166 5.4669 21.0915 14.0495 9.2926 0.8925 10.8437 0.2208 2.8734 1.4965 1.0399 9.1877 17.5424 13.9733 7.2289 0.0804 5.4051 3.9567 26.5436 57.9935 23.1060 5.1813 23.9916 11.7037 40.5563 9.8065 7.2163 4.7108 0.2619 2.5410 2.3430 3.6156 85.6014 117.6203 8.0119 0.0906 55.3492 0.9782 0.4220 0.8905 8.6848 10.1663 9.9128 25.5731 5.7102 0.4908 2.3342 31.2945 0.0230 14.5728 66.9579 15.1673 6.6290 33.5020 1.0080 9.4488 29.2884 3.9264 16.6352 1.5474 3.3822 0.6534 3.3782 7.7972 40.6524 13.7664 13.4435 0.5563 80.2704 1.8883 4.1143 13.3585 8.1586 9.4685 27.2353 17.8918 7.4169 254.6486 6.6149 1.0391 9.2183 212.2847 13.1165 49.3305 5.2980 15.4543 70.2420 41.4400 34.5720 14.4016 27.9790 32.0014 15.5225 2.7998 7.9062 4.2289 12.5196 30.2282 30.3432 26.6944 11.2648 11.3883 5.6055 8 8 7 7 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 1 1 1 1 1 1 1 1 -0.04 -0.08 0.27 0.05 0.06 -0.13 0.00 0.01 -0.02 -0.05 -0.20 -0.17 0.00 0.01 -0.04 -0.04 -0.05 0.07 0.03 0.04 -0.05 0.00 0.00 -0.09 0.00 -0.01 -0.10 -0.02 -0.02 -0.02 0.02 0.03 -0.09 -0.02 -0.02 -0.04 0.02 0.03 -0.12 0.01 0.02 0.00 0.01 -0.02 0.17 0.01 0.02 -0.11 0.07 0.05 0.01 -0.05 0.02 0.08 -0.03 -0.11 -0.13 0.07 0.09 0.10 -0.04 0.05 0.17 0.02 0.09 0.18 -0.08 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