Gaussian 09 GINC-KIMIK2020 CBGUSER 000249941 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,18,17,5,3,10,6,4,8,7,9,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,11.3,14.3,15.3,16.3/rA:44OOCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s1s7;s8s9;s7;s8s11;s4;s4;s6;s6;s1;s2s17;s3;s3;s4;s5;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26788.inp" -scrdir="/scratch/" chk=000249941.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 000249941 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 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 R44 1 1 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 9 17 18 44 4 7 19 20 13 14 21 6 8 22 23 15 16 24 9 11 10 12 10 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 39 18 40 41 42 43 1.3823 1.457 1.4293 1.0023 1.5484 1.4998 1.1125 1.1084 1.5329 1.5331 1.1206 1.5489 1.5037 1.109 1.1095 1.5322 1.5325 1.1209 1.4194 1.3948 1.4073 1.3995 1.3949 1.0839 1.4013 1.0905 1.0868 1.0966 1.0942 1.0951 1.094 1.0975 1.1032 1.0975 1.0944 1.0949 1.095 1.0974 1.094 1.5313 1.1041 1.1018 1.1073 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 4 4 4 7 7 19 3 3 3 13 13 14 6 6 6 8 8 22 5 5 5 15 15 16 3 3 9 5 5 10 1 1 7 8 8 9 7 7 12 8 8 11 4 4 4 28 28 29 4 4 4 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 1 18 18 40 2 2 2 17 17 42 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 44 7 19 20 19 20 20 13 14 21 14 21 21 8 22 23 22 23 23 15 16 24 16 24 24 9 11 11 10 12 12 7 10 10 9 25 25 12 26 26 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 41 40 41 41 17 42 43 42 43 43 118.46 109.1546 114.1893 108.5956 109.1742 109.2145 109.8745 105.4172 111.6625 111.613 106.7214 110.5365 108.0018 108.0996 113.9364 108.844 108.773 109.9898 109.8242 105.0889 111.5367 111.5493 106.6795 110.7933 108.0377 108.0308 120.8196 121.9589 117.2208 119.9228 120.4964 119.5757 113.2331 124.3653 122.3855 118.9733 119.5311 121.4924 121.3406 119.3974 119.2616 120.4996 120.0752 119.4249 111.3904 111.6086 111.2248 107.5679 107.2207 107.6108 111.5172 111.2401 111.1295 107.716 108.2896 106.7469 111.4189 111.6349 111.2991 107.3423 107.2685 107.6512 111.2372 111.344 111.6205 107.2554 107.6635 107.5042 102.2852 109.6078 108.6446 111.9577 113.0181 110.9141 110.5768 109.1842 103.5956 111.1721 111.8405 110.1985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 44 44 44 7 7 7 19 19 19 20 20 20 4 4 19 19 20 20 3 3 3 14 14 14 21 21 21 3 3 3 13 13 13 21 21 21 8 8 8 22 22 22 23 23 23 6 6 22 22 23 23 5 5 5 16 16 16 24 24 24 5 5 5 15 15 15 24 24 24 3 3 11 11 3 3 9 9 5 5 12 12 5 5 10 10 1 1 7 7 7 7 26 26 1 1 1 40 40 40 41 41 41 1 1 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 9 9 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 18 18 18 18 18 18 18 18 18 7 10 18 40 41 17 42 43 13 14 21 13 14 21 13 14 21 9 11 9 11 9 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 24 15 16 24 15 16 24 10 12 10 12 10 12 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 10 1 10 12 26 12 26 9 25 9 25 11 27 11 27 8 25 8 25 8 27 8 27 2 42 43 2 42 43 2 42 43 169.7996 -11.634 -168.2035 -49.2684 72.0724 -57.6016 65.0197 -177.5766 -69.3233 54.966 172.8669 168.5503 -67.1604 50.7405 54.0966 178.3859 -63.7132 -94.508 85.8041 27.2786 -152.4094 142.4511 -37.2368 64.0359 -56.2174 -176.4118 -60.855 178.8917 58.6974 -178.9258 60.821 -59.3734 170.2896 -69.4339 49.3584 -64.7915 55.4851 174.2774 53.2195 173.496 -67.7117 -62.1299 62.3538 -179.8888 174.7293 -60.7869 56.9705 60.743 -174.7733 -57.0159 -90.6119 90.2081 31.9028 -147.2772 147.0911 -32.0889 63.9404 -56.0629 -176.3777 -60.9663 179.0304 58.7156 -179.1217 60.875 -59.4397 176.6629 -63.7636 56.3848 -58.4376 61.136 -178.7156 59.722 179.2956 -60.5561 -1.8498 179.5516 177.8525 -0.7462 -179.5587 0.2241 0.7427 -179.4745 -179.2521 1.3882 -0.0645 -179.4242 179.2529 -0.9323 0.0701 179.8848 -178.0246 1.3221 0.4154 179.762 -0.4279 179.7562 179.789 -0.027 77.5433 -43.9104 -167.5613 -39.7214 -161.1751 75.174 -165.8406 72.7056 -50.9452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11640 LenP2D= 37075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.75D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00231 0.00295 0.00308 0.00335 0.00337 0.00341 0.00668 0.00737 0.00926 0.01090 0.01509 0.01551 0.01786 0.01952 0.02054 0.02078 0.02099 0.02114 0.02143 0.02573 0.03273 0.03362 0.03794 0.04488 0.04817 0.04830 0.04843 0.04973 0.05266 0.05285 0.05424 0.05461 0.05464 0.05475 0.05500 0.05532 0.05537 0.05549 0.05551 0.05680 0.05918 0.06048 0.09738 0.09883 0.10920 0.11830 0.13131 0.13232 0.13292 0.13647 0.15558 0.15935 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16047 0.16096 0.16132 0.16193 0.17133 0.17363 0.17617 0.18072 0.21274 0.22228 0.22497 0.22606 0.22836 0.23650 0.24595 0.24977 0.25261 0.27032 0.27952 0.28668 0.29140 0.29203 0.29234 0.29279 0.29993 0.31372 0.31504 0.32218 0.32438 0.32652 0.32698 0.32786 0.32830 0.32902 0.33096 0.33157 0.33269 0.33499 0.33762 0.33966 0.33985 0.34090 0.34178 0.34239 0.34255 0.34293 0.34328 0.34349 0.34388 0.34742 0.35158 0.35485 0.36465 0.38111 0.41301 0.41965 0.43751 0.45328 0.45779 0.46661 0.47315 0.49690 0.55868 RFO step: Lambda=-5.29869234D-07. 1 2 3 0.00180767 0.00000187 0.00000000 0.00000098 0.00000008 0.00000008 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 R44 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 2.66967 2.78559 2.76692 1.87561 2.96183 2.87740 2.08932 2.09400 2.92282 2.92238 2.09999 2.96323 2.87814 2.09442 2.09339 2.92210 2.92233 2.09974 2.69505 2.67488 2.68100 2.67576 2.67446 2.06843 2.66943 2.07214 2.07104 2.08837 2.09165 2.09021 2.09012 2.08874 2.09198 2.08889 2.09131 2.09017 2.09004 2.08877 2.09183 2.88684 2.09444 2.09744 2.09771 2.08461 2.06889 1.88008 2.02787 1.88568 1.87438 1.90674 1.89169 1.87155 1.96482 1.96349 1.84056 1.93287 1.87784 1.87770 2.01749 1.88083 1.87904 1.91108 1.90538 1.86389 1.95818 1.96176 1.84217 1.93613 1.88052 1.87901 2.13212 2.11492 2.03584 2.10566 2.11691 2.06057 2.02152 2.14129 2.12030 2.11064 2.06927 2.10327 2.13570 2.06321 2.08426 2.10326 2.08696 2.09295 1.93869 1.94405 1.92974 1.88363 1.88311 1.88232 1.93376 1.93756 1.93056 1.88627 1.88189 1.89204 1.93684 1.94322 1.93203 1.88267 1.88396 1.88286 1.93053 1.93630 1.94424 1.88256 1.88186 1.88610 1.83946 1.92000 1.92287 1.91968 1.94755 1.91323 1.94767 1.94231 1.84177 1.91016 1.91849 1.90201 -3.10556 0.02311 -3.08270 -1.01399 1.09720 -0.93207 1.20731 -3.01528 -1.05565 1.14302 -3.09834 3.07848 -1.00603 1.03579 1.06482 -3.01970 -0.97787 -1.67290 1.49614 0.46514 -2.64901 2.49903 -0.61512 1.14224 -0.95811 -3.05079 -1.07287 3.10996 1.01728 -3.12054 1.06229 -1.03039 3.11938 -1.06776 1.03342 -0.94796 1.14808 -3.03392 1.09979 -3.08735 -0.98617 -1.09346 1.10285 -3.13687 3.04605 -1.04082 1.00265 1.04138 -3.04549 -1.00202 -1.54601 1.58519 0.58157 -2.57042 2.61641 -0.53558 1.11997 -0.97736 -3.07169 -1.09023 3.09562 1.00129 3.14030 1.04296 -1.05137 3.06429 -1.13047 0.97154 -1.01067 1.07776 -3.10342 1.04291 3.13134 -1.04984 0.00769 -3.12116 3.12300 -0.00584 3.12725 -0.00883 0.01166 -3.12442 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-0.00219 -0.00261 -0.00262 -0.00197 -0.00225 -0.00226 -0.00161 2.66982 2.78610 2.76720 1.87569 2.96210 2.87751 2.08906 2.09408 2.92296 2.92222 2.09996 2.96313 2.87820 2.09439 2.09339 2.92217 2.92240 2.09970 2.69491 2.67497 2.68092 2.67599 2.67436 2.06860 2.66934 2.07220 2.07104 2.08842 2.09163 2.09029 2.09015 2.08891 2.09197 2.08894 2.09135 2.09021 2.09009 2.08880 2.09187 2.88656 2.09441 2.09742 2.09763 2.08474 2.06813 1.87999 2.02778 1.88554 1.87435 1.90691 1.89163 1.87173 1.96517 1.96403 1.84053 1.93282 1.87742 1.87722 2.01766 1.88097 1.87890 1.91099 1.90509 1.86411 1.95818 1.96203 1.84204 1.93610 1.88048 1.87891 2.13213 2.11487 2.03587 2.10560 2.11706 2.06048 2.02152 2.14129 2.12030 2.11073 2.06921 2.10324 2.13568 2.06318 2.08431 2.10325 2.08715 2.09278 1.93844 1.94388 1.92991 1.88393 1.88302 1.88236 1.93369 1.93771 1.93048 1.88637 1.88215 1.89168 1.93675 1.94314 1.93202 1.88276 1.88404 1.88286 1.93046 1.93622 1.94420 1.88264 1.88186 1.88623 1.83997 1.91948 1.92322 1.91991 1.94725 1.91298 1.94835 1.94190 1.84227 1.91027 1.91787 1.90174 -3.10353 0.02450 -3.08347 -1.01447 1.09630 -0.92944 1.21026 -3.01257 -1.05473 1.14460 -3.09708 3.07936 -1.00449 1.03701 1.06557 -3.01828 -0.97677 -1.67292 1.49650 0.46500 -2.64877 2.49916 -0.61460 1.14142 -0.95904 -3.05177 -1.07465 3.10808 1.01534 -3.12147 1.06126 -1.03148 3.11682 -1.07014 1.03063 -0.94966 1.14656 -3.03585 1.09728 -3.08969 -0.98891 -1.09290 1.10359 -3.13619 3.04651 -1.04018 1.00323 1.04158 -3.04511 -1.00170 -1.54630 1.58498 0.58150 -2.57040 2.61640 -0.53550 1.11985 -0.97749 -3.07177 -1.09070 3.09515 1.00086 3.13999 1.04265 -1.05163 3.06412 -1.13063 0.97144 -1.01065 1.07779 -3.10332 1.04280 3.13124 -1.04987 0.00700 -3.12121 3.12196 -0.00625 3.12748 -0.00840 0.01225 -3.12363 3.13020 -0.01222 -0.00141 3.13936 -3.12435 0.01369 0.00719 -3.13795 -3.12620 0.01624 0.00108 -3.13967 -0.01308 3.13207 3.12274 -0.01529 1.15626 -1.00144 -3.08914 -0.91246 -3.07015 1.12533 -3.03935 1.08614 -1.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000033 0.008273 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.556926e-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 R41 R42 R43 R44 1 1 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 9 17 18 44 4 7 19 20 13 14 21 6 8 22 23 15 16 24 9 11 10 12 10 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 39 18 40 41 42 43 1.4127 1.4741 1.4642 0.9925 1.5673 1.5227 1.1056 1.1081 1.5467 1.5465 1.1113 1.5681 1.523 1.1083 1.1078 1.5463 1.5464 1.1111 1.4262 1.4155 1.4187 1.416 1.4153 1.0946 1.4126 1.0965 1.0959 1.1051 1.1069 1.1061 1.106 1.1053 1.107 1.1054 1.1067 1.1061 1.106 1.1053 1.1069 1.5276 1.1083 1.1099 1.1101 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 9 18 4 4 4 7 7 19 3 3 3 13 13 14 6 6 6 8 8 22 5 5 5 15 15 16 3 3 9 5 5 10 1 1 7 8 8 9 7 7 12 8 8 11 4 4 4 28 28 29 4 4 4 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 1 18 18 40 2 2 2 17 17 42 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 44 7 19 20 19 20 20 13 14 21 14 21 21 8 22 23 22 23 23 15 16 24 16 24 24 9 11 11 10 12 12 7 10 10 9 25 25 12 26 26 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 41 40 41 41 17 42 43 42 43 43 118.5389 107.7207 116.1885 108.0417 107.3943 109.2483 108.3856 107.2319 112.5758 112.5 105.4565 110.7452 107.5924 107.5844 115.5938 107.7637 107.6612 109.497 109.17 106.7931 112.1953 112.4004 105.5486 110.9322 107.7458 107.6595 122.1615 121.1762 116.6448 120.6454 121.2902 118.0619 115.8245 122.687 121.4843 120.9308 118.5606 120.5086 122.3667 118.2131 119.4195 120.508 119.5743 119.9175 111.0786 111.3859 110.5658 107.9238 107.8942 107.849 110.7961 111.0138 110.6127 108.0753 107.8246 108.406 110.9729 111.3381 110.6971 107.8691 107.9428 107.8797 110.6113 110.9418 111.3969 107.8625 107.8227 108.0658 105.3932 110.0081 110.1721 109.9897 111.5866 109.6199 111.5935 111.2863 105.5256 109.4442 109.9217 108.9771 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 17 17 9 9 9 44 44 44 7 7 7 19 19 19 20 20 20 4 4 19 19 20 20 3 3 3 14 14 14 21 21 21 3 3 3 13 13 13 21 21 21 8 8 8 22 22 22 23 23 23 6 6 22 22 23 23 5 5 5 16 16 16 24 24 24 5 5 5 15 15 15 24 24 24 3 3 11 11 3 3 9 9 5 5 12 12 5 5 10 10 1 1 7 7 7 7 26 26 1 1 1 40 40 40 41 41 1 1 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 9 9 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 18 18 18 18 18 18 18 18 7 10 18 40 41 17 42 43 13 14 21 13 14 21 13 14 21 9 11 9 11 9 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 24 15 16 24 15 16 24 10 12 10 12 10 12 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 10 1 10 12 26 12 26 9 25 9 25 11 27 11 27 8 25 8 25 8 27 8 27 2 42 43 2 42 43 2 42 -177.9355 1.3242 -176.6258 -58.0971 62.865 -53.4034 69.1736 -172.7627 -60.4843 65.4904 -177.5216 176.3838 -57.6415 59.3465 61.0095 -173.0158 -56.0278 -95.8502 85.7225 26.6503 -151.777 143.1838 -35.2435 65.4456 -54.8958 -174.7974 -61.4711 178.1875 58.2859 -178.7939 60.8647 -59.0369 178.7273 -61.1783 59.2104 -54.3141 65.7802 -173.8311 63.0135 -176.8921 -56.5034 -62.6509 63.1885 -179.7295 174.5259 -59.6347 57.4474 59.6668 -174.4939 -57.4118 -88.5796 90.8246 33.3214 -147.2745 149.9094 -30.6864 64.1698 -55.9985 -175.9949 -62.4655 177.3662 57.3698 179.9257 59.7574 -60.239 175.5711 -64.771 55.665 -57.907 61.7509 -177.8131 59.7544 179.4123 -60.1516 0.4403 -178.8291 178.9349 -0.3345 179.1784 -0.5058 0.6679 -179.0162 179.3433 -0.686 -0.0797 179.891 -179.0176 0.7954 0.4015 -179.7855 -179.1647 0.8651 0.0539 -179.9163 -0.7213 179.4664 178.9592 -0.8532 66.4104 -57.2156 -176.8691 -52.1306 -175.7566 64.59 -174.0133 62.3608 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.1699999999999 AuxInfo=1/0/N:15,16,13,14,12,11,18,17,5,3,10,6,4,8,7,9,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,11.3,14.3,15.3,16.3/rA:44OOCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s1s7;s8s9;s7;s8s11;s4;s4;s6;s6;s1;s2s17;s3;s3;s4;s5;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913503 0.000000 2.733460 4.698234 0.000000 3.507224 4.588703 1.548358 0.000000 4.975756 7.257798 5.840333 6.620191 0.000000 5.718017 8.180634 6.636219 7.651256 1.548861 0.000000 2.339520 4.857096 1.499791 2.559268 4.340692 5.177939 0.000000 3.713104 6.191731 4.336760 5.166179 1.503708 2.559295 2.837099 0.000000 1.382264 4.091648 2.538802 3.455344 3.794049 4.626019 1.419427 2.414153 0.000000 2.456284 4.893453 3.833414 4.684100 2.520465 3.400110 2.466113 1.407273 1.394949 0.000000 3.615866 6.147509 2.531679 3.376697 3.811019 4.639326 1.394805 2.431627 2.402390 2.805330 0.000000 4.151639 6.719023 3.822191 4.621354 2.521038 3.398455 2.437679 1.399489 2.773742 2.425518 1.401288 0.000000 4.721004 5.928456 2.549399 1.532889 6.738082 7.846224 3.157682 5.379151 4.290474 5.279282 3.349145 4.534944 0.000000 3.145017 3.485909 2.548855 1.533135 6.458150 7.640390 3.017335 5.119027 3.327349 4.419891 3.975385 4.925933 2.519747 0.000000 6.268608 8.976247 6.617513 7.732339 2.547335 1.532187 5.255711 3.081378 5.080164 4.130946 4.455698 3.304826 7.774238 8.015249 0.000000 5.254995 7.649362 6.621256 7.769989 2.547783 1.532499 5.266796 3.083996 4.450572 3.306695 5.096363 4.126537 8.247632 7.701955 2.522552 0.000000 1.457028 2.434433 4.171403 4.760631 5.236774 5.931074 3.685387 4.281494 2.439899 2.877482 4.835378 5.079237 5.976677 4.043198 6.771976 5.255336 0.000000 2.327512 1.429344 4.629165 4.983324 6.754992 7.448361 4.613396 5.735364 3.638193 4.348083 5.918372 6.391065 6.381612 4.178904 8.237699 6.709245 1.531307 0.000000 2.311199 4.111798 1.112483 2.175686 6.288452 6.970693 2.141312 4.811022 2.652845 4.030613 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2.490422 4.172229 0.000000 5.319306 6.763087 2.786535 2.186889 7.158359 8.129445 3.517667 5.794374 4.827320 5.822032 3.505420 4.768207 1.094226 3.483664 7.852320 8.558057 6.674927 7.092128 3.745815 2.521634 2.514351 7.738275 7.197719 9.091473 6.820373 2.866497 5.159648 1.767575 0.000000 5.479638 6.226559 3.507079 2.182775 7.552444 8.750935 4.157610 6.253299 5.165366 6.127069 4.367200 5.460875 1.095119 2.769007 8.740359 9.188062 6.624328 6.889693 4.326073 3.743684 2.499637 7.918076 7.557022 9.637893 6.999173 4.030683 5.930708 1.764363 1.766836 0.000000 4.149858 3.852233 3.502846 2.185825 7.352257 8.607557 4.072424 6.073910 4.394398 5.416885 4.919648 5.851552 2.821965 1.094039 9.005728 8.718559 4.886695 4.818305 3.777588 4.338701 2.466235 7.390902 7.628617 9.474076 5.971762 5.157188 6.651769 3.209354 3.817603 2.627767 0.000000 3.084097 3.744573 2.887756 2.184948 5.588171 6.873029 2.789620 4.348038 2.933087 3.759283 3.542525 4.248992 2.745218 1.097454 7.338561 7.055651 3.871684 4.345685 3.350606 3.866118 3.088575 5.632704 5.880826 7.715324 4.363699 4.033629 5.092856 2.562979 3.768576 3.065033 1.769758 0.000000 2.520255 2.452509 2.730777 2.187923 6.583403 7.664770 3.203102 5.258216 3.146293 4.298567 4.404612 5.293667 3.486108 1.103220 8.144549 7.509560 3.240847 3.136540 2.582029 3.767874 2.560429 6.590748 7.098602 8.586874 4.735706 4.913653 6.268368 3.777103 4.342334 3.808822 1.780886 1.766134 0.000000 5.620871 8.442665 5.725918 6.926528 2.843234 2.186364 4.455054 2.799837 4.443030 3.742815 3.678156 2.760602 7.014642 7.351874 1.097474 2.794845 6.301333 7.697200 6.148435 5.723291 7.819730 3.861654 3.208817 3.091234 4.280871 4.182292 2.661114 6.350756 7.018035 8.028413 8.370552 6.783704 7.478054 0.000000 6.872341 9.539936 6.944586 7.927239 2.783051 2.186706 5.587809 3.404139 5.587133 4.664312 4.572033 3.348054 7.757563 8.244682 1.094375 3.485805 7.455375 8.927756 7.519537 6.983248 8.913183 3.775187 2.569590 2.515200 5.119451 4.966979 2.756703 6.916311 7.802178 8.671475 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0.23265 0.16140 1.17436 0.81418 0.72798 0.53427 0.88253 0.85617 0.86511 0.12465 0.00368 0.04674 1.17425 0.81412 0.72098 0.68960 0.87301 0.92344 0.88623 0.10006 0.27285 0.15714 1.17436 0.81420 0.72808 0.53124 0.87588 0.85937 0.86801 0.11015 0.00862 0.05206 1.17431 0.81388 0.75123 0.39656 0.90440 0.90000 0.81280 -0.07221 -0.14851 0.14801 1.17437 0.81389 0.75596 0.38209 0.88931 0.91673 0.79011 -0.11687 -0.27889 0.11133 1.17439 0.81375 0.77126 0.32265 0.84977 0.86521 0.84446 0.05736 -0.06976 0.17311 1.17425 0.81391 0.74190 0.55721 0.89494 0.93591 0.83795 0.13923 0.21336 0.28036 1.17436 0.81395 0.75183 0.53611 0.90534 0.93126 0.79443 0.05913 0.19112 0.24114 1.17432 0.81400 0.74722 0.54723 0.91103 0.92058 0.81264 0.16847 0.12968 0.23843 1.17423 0.81430 0.72608 0.68624 0.92510 0.87959 0.91787 0.23007 0.15161 0.22374 1.17424 0.81420 0.72756 0.70236 0.92994 0.88631 0.89791 0.23992 0.15127 0.17786 1.17423 0.81430 0.72602 0.68593 0.92524 0.89457 0.90247 0.23307 0.16766 0.19783 1.17423 0.81430 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:15,16,13,14,12,11,18,17,5,3,10,6,4,8,7,9,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,11.3,14.3,15.3,16.3/rA:44OOCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s1s7;s8s9;s7;s8s11;s4;s4;s6;s6;s1;s2s17;s3;s3;s4;s5;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892292 0.000000 2.852160 4.968059 0.000000 3.657081 5.035028 1.567331 0.000000 5.037874 7.371748 5.934660 6.792117 0.000000 5.793554 8.219932 6.747160 7.831826 1.568071 0.000000 2.405218 5.039699 1.522657 2.623255 4.412312 5.275107 0.000000 3.773796 6.322685 4.411751 5.306309 1.523046 2.615704 2.889324 0.000000 1.412729 4.182726 2.581528 3.552977 3.861746 4.712416 1.426160 2.465735 0.000000 2.481594 4.965163 3.883878 4.802663 2.556413 3.457112 2.478947 1.418724 1.415264 0.000000 3.687508 6.358997 2.559993 3.446181 3.859144 4.723810 1.415487 2.455843 2.418294 2.800703 0.000000 4.224278 6.907411 3.871743 4.723182 2.562168 3.483174 2.477876 1.415951 2.812495 2.430579 1.412600 0.000000 4.779369 6.307602 2.590384 1.546690 6.783619 7.930496 3.163908 5.397578 4.287731 5.269977 3.362962 4.543971 0.000000 3.307678 3.906932 2.589047 1.546459 6.888173 8.052806 3.209950 5.494927 3.564741 4.740144 4.230671 5.260180 2.545243 0.000000 6.385895 9.063935 6.752632 7.930342 2.584931 1.546309 5.388320 3.166482 5.194466 4.206865 4.582544 3.430293 7.913766 8.435950 0.000000 5.347256 7.610318 6.764826 7.975645 2.588139 1.546433 5.394305 3.175739 4.566017 3.399845 5.214062 4.243914 8.363383 8.096216 2.547773 0.000000 1.474068 2.474653 4.324227 5.043458 5.240465 5.872861 3.761037 4.301759 2.481630 2.883298 4.899159 5.126135 6.150593 4.425392 6.734878 5.157112 0.000000 2.387899 1.464189 4.910097 5.418081 6.765835 7.376557 4.778782 5.788555 3.726196 4.373763 6.073537 6.501757 6.725800 4.612013 8.206412 6.568845 1.527649 0.000000 2.448700 4.328452 1.105619 2.179975 6.384711 7.079614 2.156580 4.890604 2.701367 4.093521 3.412878 4.599045 3.522679 2.792214 7.173401 6.853395 3.827536 4.167513 0.000000 3.807359 6.000495 1.108097 2.173199 6.356358 7.029628 2.147258 4.863309 3.394092 4.568383 2.697757 4.078060 2.811740 3.515774 6.787984 7.116931 5.260094 5.854792 1.782173 0.000000 4.359659 5.429679 2.149372 1.111266 7.823135 8.786381 3.516669 6.318360 4.452634 5.774418 4.345787 5.691254 2.160126 2.159818 8.804886 8.858834 5.717750 5.861850 2.443408 2.411748 0.000000 5.068289 7.058467 6.396029 7.142851 1.108318 2.178914 4.895489 2.162133 4.089334 2.700786 4.577545 3.404545 7.217943 6.998030 3.517707 2.803591 5.003044 6.495686 6.756746 6.967237 8.199095 0.000000 5.851293 8.173520 6.391047 7.112409 1.107777 2.177161 4.895082 2.157520 4.587102 3.406855 4.082887 2.693949 6.860181 7.278053 2.798073 3.518552 6.177939 7.689735 6.988360 6.737694 8.162988 1.779040 0.000000 6.742540 9.017347 7.791328 8.807665 2.151174 1.111134 6.297699 3.513305 5.693586 4.365717 5.701297 4.384533 8.833852 8.957294 2.161726 2.160693 6.697668 8.194699 8.141869 8.095670 9.793027 2.429383 2.427294 0.000000 2.744975 4.773834 4.764785 5.633109 2.740696 3.483579 3.469542 2.166955 2.184929 1.094568 3.895265 3.419096 6.204369 5.343652 4.542640 3.112961 2.542897 4.060331 4.800343 5.519396 6.579861 2.490190 3.723645 4.246317 0.000000 4.562718 7.140810 2.742846 3.442600 4.732953 5.528083 2.161831 3.443770 3.412356 3.897152 1.096529 2.172443 3.037529 4.527278 5.143250 6.122470 5.869485 6.940509 3.735597 2.499343 4.193862 5.527635 4.784514 6.476749 4.991696 0.000000 5.319875 7.985450 4.737075 5.500772 2.769921 3.548782 3.461920 2.176650 3.908362 3.427709 2.177338 1.095945 5.068678 6.139650 3.194043 4.615956 6.199674 7.592157 5.546329 4.775917 6.436985 3.737874 2.498030 4.300920 4.328269 2.497865 0.000000 4.621670 6.315702 2.898076 2.200685 5.915898 7.157903 2.902821 4.622310 3.903012 4.646727 2.846576 3.796514 1.105119 2.817798 7.220419 7.712192 5.906271 6.678875 3.895023 3.259420 3.093225 6.323987 5.910492 7.995815 5.580721 2.679289 4.275774 0.000000 5.384503 7.165752 2.820273 2.205877 7.047996 8.066741 3.453106 5.673768 4.769742 5.718415 3.373282 4.611374 1.106852 3.517613 7.835133 8.560965 6.818465 7.446828 3.812097 2.591301 2.519489 7.627232 7.066402 8.993143 6.731734 2.715294 4.983273 1.788657 0.000000 5.567521 6.687079 3.547985 2.194908 7.674258 8.899393 4.200252 6.338895 5.211203 6.181983 4.425045 5.529274 1.106091 2.784728 8.933490 9.358258 6.869300 7.306354 4.353308 3.791849 2.494741 8.034313 7.694881 9.762061 7.056497 4.084099 6.003627 1.787706 1.788594 0.000000 4.357861 4.490428 3.550473 2.197596 7.724997 8.973524 4.217376 6.384773 4.611578 5.704396 5.090759 6.097517 2.757097 1.106042 9.369436 9.091835 5.364877 5.421648 3.801609 4.349818 2.524341 7.791789 8.023647 9.835033 6.279707 5.267061 6.895994 3.110475 3.780991 2.536851 0.000000 2.927206 3.741085 2.861065 2.199806 6.012179 7.261704 2.914427 4.708146 2.997802 3.962636 3.845450 4.638802 2.852311 1.105311 7.776224 7.360888 3.921678 4.371652 3.169760 3.878137 3.092151 6.033547 6.392497 8.104320 4.511438 4.337021 5.534080 2.678914 3.867650 3.210101 1.789876 0.000000 2.990545 3.073656 2.839988 2.196007 7.290968 8.343636 3.575327 5.899888 3.672592 4.929024 4.811001 5.830073 3.509454 1.107029 8.786304 8.180663 3.959401 3.829352 2.590546 3.801341 2.479084 7.340485 7.818678 9.273345 5.389715 5.203883 6.795677 3.854308 4.369502 3.775303 1.788419 1.794417 0.000000 5.747011 8.538835 5.859854 7.117463 2.879272 2.199215 4.591958 2.887900 4.557569 3.814955 3.814074 2.894358 7.168113 7.743725 1.105390 2.827620 6.265320 7.682199 6.268097 5.809661 7.927014 3.887921 3.221682 3.093721 4.334941 4.325783 2.807816 6.582087 7.025333 8.225866 8.707791 7.190786 8.067598 0.000000 7.001573 9.690943 7.086419 8.135180 2.820491 2.204802 5.726379 3.483907 5.706969 4.741135 4.702277 3.470405 7.905437 8.695753 1.106674 3.518634 7.459276 8.952016 7.649503 7.069112 9.033579 3.802428 2.580541 2.513371 5.181298 5.112046 2.898260 7.146924 7.771905 8.878187 9.555147 8.019261 9.170093 1.788111 0.000000 7.166726 9.817601 7.605264 8.864987 3.546053 2.196228 6.300226 4.193179 6.067074 5.099598 5.556489 4.487711 8.909468 9.398761 1.106072 2.782760 7.419780 8.850862 7.945543 7.581665 9.692707 4.351981 3.789672 2.506618 5.322106 6.075178 4.245913 8.262519 8.783743 9.949465 10.363110 8.769581 9.685365 1.788461 1.788782 0.000000 6.258585 8.489845 7.621972 8.910670 3.547369 2.195195 6.310433 4.202251 5.540040 4.456552 6.094961 5.142773 9.317380 9.097417 2.785689 1.106004 6.019642 7.353487 7.662658 7.885531 9.747511 3.792247 4.349762 2.500864 4.163765 6.932777 5.405249 8.701117 9.444931 10.338355 10.115065 8.404650 9.140951 3.168400 3.797171 2.562486 0.000000 4.515649 6.911082 5.878973 7.175899 2.887635 2.198884 4.604456 2.904830 3.798918 2.864253 4.586016 3.862131 7.687578 7.363626 2.821339 1.105330 4.446179 5.820784 5.887345 6.209170 7.994610 3.234034 3.893199 3.092641 2.727091 5.499214 4.413677 7.146241 7.863151 8.710547 8.403429 6.728144 7.381404 2.651700 3.847245 3.153476 1.787446 0.000000 5.290749 7.221091 7.099085 8.203527 2.823107 2.205860 5.729016 3.493080 4.685673 3.446388 5.716405 4.767516 8.657732 8.114045 3.519459 1.106947 4.828763 6.201511 7.119838 7.598024 9.116272 2.585977 3.804152 2.515748 2.826888 6.709638 5.239297 7.974746 8.985573 9.593974 9.074928 7.307035 8.142459 3.850895 4.379778 3.798053 1.788300 1.790516 0.000000 2.125855 2.679048 4.853064 5.373616 4.919199 5.725811 4.107691 4.158584 2.765981 2.806258 5.093123 5.126304 6.302699 4.570423 6.767184 5.145914 1.108330 2.172489 4.547479 5.849230 6.165957 4.485326 5.800267 6.429698 2.257739 6.110288 6.153946 5.902737 7.065073 6.949260 5.400449 3.848876 4.261395 6.445681 7.411348 7.512378 6.086458 4.637130 4.654209 0.000000 2.129128 3.440695 4.815765 5.779033 5.005544 5.350854 4.112288 4.231088 2.802859 2.891700 5.106895 5.169619 6.852142 5.364736 6.207953 4.410392 1.109919 2.193913 4.301915 5.612877 6.441723 4.807481 6.038384 6.169903 2.390567 6.106672 6.198277 6.578652 7.402744 7.665760 6.358425 4.869545 4.923483 5.771082 7.046004 6.766496 5.161540 3.668756 4.096178 1.812852 0.000000 2.596429 2.134519 4.717303 5.360769 7.245825 7.729357 4.819216 6.169243 3.962677 4.794663 6.163544 6.739348 6.781613 4.782790 8.392119 6.860476 2.166785 1.110060 3.800983 5.536856 5.637776 7.117060 8.185696 8.623561 4.628716 6.940994 7.828662 6.881758 7.390006 7.402561 5.638557 4.761059 3.898967 7.756818 9.178663 8.977191 7.562013 5.990536 6.632885 3.087959 2.544398 0.000000 3.362286 2.055579 5.993787 6.505862 7.226902 7.743544 5.766934 6.429702 4.603799 5.017207 7.003750 7.293694 7.786646 5.632244 8.693817 6.802757 2.167718 1.103126 5.251171 6.927751 6.953189 6.829918 8.194484 8.471051 4.487423 7.920305 8.366709 7.688563 8.526442 8.347625 6.381423 5.327524 4.848249 8.263703 9.490746 9.268240 7.516056 6.150798 6.294304 2.538267 2.515704 1.801538 0.000000 2.473415 0.992529 4.122947 4.063147 7.101963 8.037745 4.324207 5.924025 3.676774 4.644038 5.655227 6.334121 5.339312 2.923089 8.770453 7.575543 2.594635 2.003406 3.562671 5.171258 4.467175 6.898666 7.829042 8.886723 4.669166 6.358906 7.398953 5.401202 6.205640 5.706477 3.546499 2.848850 2.090021 8.183641 9.325577 9.582894 8.500620 6.835666 7.299333 2.845414 3.643528 2.444195 2.875299 0.000000 0.5045879 0.2517855 0.1816839 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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11582 LenP2D= 36658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.10D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -774.247001584267 -774.370411920966 -0.123410336699 -774.663100959656 -0.292689038690 -774.671755282405 -0.008654322749 -774.684144540607 -0.012389258202 -774.685369855409 -0.001225314802 -774.685415760766 -0.000045905357 -774.685423647127 -0.000007886361 -774.685336459417 0.000087187710 -774.685336493114 -0.000000033697 -774.685337087588 -0.000000594474 -774.685337332728 -0.000000245141 -774.685337355915 -0.000000023187 -774.685337356636 -0.000000000721 -774.685337356837 -0.000000000201 -774.685337356860 -0.000000000023 -774.685337356853 0.000000000007 -774.685337357 17 7.713959654814e+02 -4.589296872008e+03 1.650019645247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.29588950e-01 1.57730186e-01 1.84920215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 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 1 1 1 1 1 1 -0.006993376 -0.004174918 0.000524932 -0.017250602 0.014801772 -0.016597318 -0.007206549 -0.005527098 0.014931256 -0.009160388 0.001030752 0.005456445 0.004987315 0.000071049 -0.011762466 0.009466754 -0.002398950 -0.004354182 0.001986833 -0.001746225 0.002143294 0.005191757 -0.001956488 -0.008740478 -0.005363697 0.009939835 0.006397007 0.001140440 0.001562617 -0.000118597 0.002475617 0.008030616 0.001241605 0.001537798 0.005638614 0.000666778 -0.000699212 0.001592594 -0.002867719 -0.001359430 -0.001432507 -0.002182024 0.000520512 0.001040952 0.002820097 -0.000066608 -0.001223506 0.002684943 -0.005416606 -0.004427483 0.011556541 0.005864034 -0.014609331 -0.001443877 0.001037346 0.003343893 -0.003180402 0.000324579 0.002118345 -0.002055774 0.005218627 -0.000377686 -0.002503447 -0.000081720 -0.001420456 0.001588949 0.000336786 0.000478850 0.002186735 -0.004780950 0.001113416 0.002871701 0.001260649 -0.006285414 -0.002577338 -0.001281375 0.003178796 0.002013328 0.004592334 0.003477973 -0.001955868 0.004805781 -0.001047120 -0.002869931 0.000493205 0.004634251 0.006442902 -0.005665604 0.002239062 -0.004243248 -0.006115305 0.002279180 -0.003887463 0.004571442 -0.000097095 -0.002591777 -0.000904539 0.004852041 0.002948841 -0.004367209 0.000317384 0.002445390 0.002476907 0.006411274 -0.004260373 0.005812502 -0.002685535 0.003746542 0.005922005 -0.001698212 0.003804992 -0.003987418 0.001632168 0.002766422 -0.001229689 -0.006236434 -0.005637747 -0.001101191 -0.004059695 -0.002304178 0.003245098 -0.005427951 0.000056038 0.007412402 -0.002959040 0.004333008 0.003880464 0.000646364 0.004096676 -0.001529720 -0.010640652 -0.001590213 0.017250602 0.005144439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.699265132355 -774.699348285901 -0.000083153545 -774.699346084351 0.000002201550 -774.699349385681 -0.000003301330 -774.699295956608 0.000053429073 -774.699296177173 -0.000000220565 -774.699296340131 -0.000000162958 -774.699296564657 -0.000000224527 -774.699296579135 -0.000000014478 -774.699296579429 -0.000000000294 -774.699296579429 0.000000000000 -774.699296579433 -0.000000000003 -774.699296579 12 7.705879162191e+02 -4.534414478058e+03 1.623104448863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792796 -18.754096 -9.960367 -9.958112 -9.948867 -9.909990 -9.906860 -9.903935 -9.900972 -9.899930 -9.898926 -9.894825 -9.893353 -9.890020 -9.879119 -9.877219 -9.876946 -9.875089 -0.968453 -0.921084 -0.777753 -0.736451 -0.718477 -0.699458 -0.679897 -0.656217 -0.629662 -0.609649 -0.607607 -0.592429 -0.577360 -0.533794 -0.528414 -0.499734 -0.491681 -0.462150 -0.452806 -0.433718 -0.423062 -0.416069 -0.411319 -0.401089 -0.386523 -0.381200 -0.379107 -0.375417 -0.371452 -0.366291 -0.358657 -0.343075 -0.332561 -0.330481 -0.329716 -0.323987 -0.322497 -0.309883 -0.298171 -0.295412 -0.293418 -0.285097 -0.282275 -0.279394 -0.275799 -0.272708 -0.265724 -0.263023 -0.216740 -0.212292 -0.188551 -0.034191 -0.022878 0.029462 0.062041 0.081108 0.081725 0.089851 0.093580 0.105656 0.110690 0.114521 0.115810 0.122901 0.130269 0.130559 0.137574 0.141491 0.142945 0.145121 0.150830 0.151768 0.157615 0.158144 0.159409 0.164129 0.168430 0.171931 0.179556 0.184333 0.188355 0.195679 0.198282 0.199799 0.203658 0.205635 0.212155 0.213633 0.219600 0.223070 0.230959 0.236086 0.255165 0.262946 0.276492 0.279912 0.280161 0.288227 0.291844 0.298966 0.302276 0.305918 0.318249 0.318564 0.326665 0.333422 0.336674 0.341738 0.347649 0.354709 0.361176 0.363567 0.368943 0.377315 0.385862 0.388490 0.392014 0.397630 0.404114 0.416927 0.423340 0.427722 0.438482 0.443088 0.458446 0.476068 0.477898 0.483186 0.484901 0.487496 0.502231 0.507632 0.526531 0.543295 0.568221 0.577621 0.590025 0.597293 0.621578 0.634972 0.644249 0.654305 0.669132 0.692820 0.714726 0.744151 0.745628 0.782585 0.792594 0.841131 0.864735 0.867481 0.874511 0.893378 0.907717 0.932253 0.945424 0.958903 0.962883 0.968220 0.978600 1.006707 1.009574 1.013085 1.022351 1.041370 1.045981 1.064577 1.076805 1.088619 1.093482 1.098246 1.117460 1.124632 1.129065 1.136445 1.139274 1.148832 1.163926 1.181367 1.189401 1.205254 1.228752 1.241111 1.255317 1.269501 1.289300 1.323939 1.341642 1.344680 1.384480 1.404781 1.459096 1.508256 1.654796 1.816239 22.339437 22.481588 22.515163 22.532348 22.574119 22.599732 22.604702 22.633285 22.638492 22.653805 22.665028 22.673426 22.684622 22.720728 22.737102 22.813170 41.496946 41.575044 29.116092 29.118922 15.955426 15.958091 15.958890 15.955427 15.954701 15.960569 15.960494 15.952832 15.954396 15.956893 15.954292 15.956989 15.957105 15.956923 15.957094 15.957051 2.495146 2.565306 1.508897 1.378475 1.361136 1.644204 1.545194 1.703130 1.408992 1.343827 1.340648 1.513913 1.578615 1.466787 1.521473 1.300389 1.364481 1.421258 1.491828 1.229911 1.149574 1.406161 0.936476 0.987195 1.177784 1.124380 1.033371 1.035145 1.345618 1.233133 1.349100 1.246995 1.081600 1.088429 1.058700 1.152324 1.407758 1.140401 1.379419 1.421506 1.516116 1.369229 1.311685 1.568766 1.207027 1.800860 1.420737 1.503258 2.234991 1.261079 1.619345 1.427289 1.584447 1.789540 1.711707 1.312944 1.279014 1.315836 1.140157 1.279525 1.207647 1.071154 1.272775 1.222195 1.133387 1.159388 1.220830 1.348493 1.198989 1.204998 1.041126 1.059269 1.117019 1.059181 1.122112 1.021034 1.135920 1.281999 1.545177 1.611675 1.275769 1.344140 1.239771 1.205766 1.153318 1.230914 1.432626 1.296828 1.469318 1.377952 1.471225 1.363863 1.124815 1.381240 1.481704 1.336541 1.270656 1.333396 1.359201 1.380400 1.311415 1.715470 1.521549 1.319613 1.440162 1.764692 1.854598 1.709073 1.453911 1.699596 1.543753 1.700797 1.767899 2.117366 2.148267 2.186119 2.007392 1.690537 1.891378 2.204750 2.088924 2.465596 2.011096 2.332105 2.283091 2.228719 2.301234 2.130348 2.048630 2.180871 1.802620 1.759290 1.805198 2.068838 1.832656 1.917900 2.426178 2.007060 1.864731 3.055631 1.888081 2.436125 2.238524 2.062890 1.787685 2.422794 2.340171 2.310730 2.461395 2.775015 3.019920 2.941619 2.962326 2.861227 2.915189 2.795632 2.769574 3.029799 2.878157 3.045340 2.947533 3.055680 2.840833 2.881280 2.966517 2.792954 2.914129 2.812125 2.694190 2.638737 2.764909 2.617549 2.747379 2.711731 2.729276 2.690845 2.688622 2.722984 2.794491 2.699895 2.779080 2.845878 2.896821 2.692830 2.782858 2.652352 2.686839 2.747754 2.779497 2.777012 2.813689 2.828343 3.038531 3.083886 4.844403 5.465946 57.408949 57.407903 57.419520 57.414742 57.404303 57.385602 57.407248 57.396770 57.398303 57.397206 57.382072 57.375918 57.381920 57.396784 57.399973 57.386257 105.849992 105.840858 7.705879162191D+02 PT3357.100S Fri Feb 2 18:42:23 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 43 44 O O 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 H H H H H H -0.288097 -0.417957 -0.573574 -0.029672 -0.611694 -0.021960 0.319532 0.561978 0.197793 -0.589018 -0.398673 -0.463597 -0.728827 -0.701562 -0.721316 -0.722851 -0.284963 -0.357326 0.234224 0.207137 0.203102 0.208374 0.211597 0.200594 0.259254 0.244753 0.242191 0.238611 0.212453 0.216836 0.225091 0.233887 0.204327 0.237870 0.209375 0.215822 0.218157 0.237097 0.206624 0.229339 0.203647 0.207109 0.210168 0.314144 0.00000 -9.90999 -9.90686 -9.90393 -9.90097 -9.89993 -9.89893 -9.89483 -9.89335 -9.89002 -9.87912 -9.87722 -9.87695 -9.87509 -0.96845 -0.92108 -0.77775 -0.73645 -0.71848 -0.69946 -0.67990 -0.65622 -0.62966 -0.60965 -0.60761 -0.59243 -0.57736 -0.53379 -0.52841 -0.49973 -0.49168 -0.46215 -0.45281 -0.43372 -0.42306 -0.41607 -0.41132 -0.40109 -0.38652 -0.38120 -0.37911 -0.37542 -0.37145 -0.36629 -0.35866 -0.34308 -0.33256 -0.33048 -0.32972 -0.32399 -0.32250 -0.30988 -0.29817 -0.29541 -0.29342 -0.28510 -0.28228 -0.27939 -0.27580 -0.27271 -0.26572 -0.26302 -0.21674 -0.21229 -0.18855 -0.03419 -0.02288 0.02946 0.06204 0.08111 0.08173 0.08985 0.09358 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13231 0.85938 0.93889 0.91563 1.16247 0.98376 1.28826 0.38610 0.17517 0.45848 1.13236 0.85948 0.94695 0.90822 1.17817 1.04380 1.21285 0.43322 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-0.000000236 -0.000009864 -0.000025487 -0.000006942 -0.000037129 -0.000027899 0.000006180 0.000002354 0.000004290 -0.000022326 0.000008238 0.000015371 0.000016358 0.000021023 -0.000056239 -0.000022285 0.000054017 -0.000013103 0.000011006 -0.000010006 -0.000004457 -0.000001953 0.000003591 -0.000003886 -0.000006903 0.000000346 0.000001605 -0.000003615 0.000007059 0.000006667 -0.000005545 0.000007961 0.000011289 -0.000003719 0.000010607 0.000004856 -0.000005282 0.000042965 0.000029712 0.000016298 -0.000000751 -0.000035808 -0.000024819 -0.000011861 -0.000038105 -0.000020950 0.000046250 -0.000047339 0.000022913 -0.000008061 0.000043841 -0.000015762 224.1699999999999 AuxInfo=1/0/N:15,16,13,14,12,11,18,17,5,3,10,6,4,8,7,9,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,11.3,14.3,15.3,16.3/rA:44OOCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s1s7;s8s9;s7;s8s11;s4;s4;s6;s6;s1;s2s17;s3;s3;s4;s5;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249941 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,18,17,5,3,10,6,4,8,7,9,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,11.3,14.3,15.3,16.3/rA:44OOCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s1s7;s8s9;s7;s8s11;s4;s4;s6;s6;s1;s2s17;s3;s3;s4;s5;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27474.inp" -scrdir="/scratch/" chk=000249941-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 000249941 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 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| 0.000250 0.000069 0.087243 0.026081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067881e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.0228263777 232 536 232 69 69 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 44 44 44 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 0 0 224.1699999999999 AuxInfo=1/0/N:15,16,13,14,12,11,18,17,5,3,10,6,4,8,7,9,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,11.3,14.3,15.3,16.3/rA:44OOCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s1s7;s8s9;s7;s8s11;s4;s4;s6;s6;s1;s2s17;s3;s3;s4;s5;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892292 0.000000 2.852159 4.968059 0.000000 3.657080 5.035028 1.567331 0.000000 5.037874 7.371747 5.934660 6.792117 0.000000 5.793554 8.219932 6.747161 7.831827 1.568072 0.000000 2.405217 5.039699 1.522657 2.623255 4.412312 5.275108 0.000000 3.773796 6.322685 4.411751 5.306308 1.523047 2.615705 2.889324 0.000000 1.412729 4.182726 2.581529 3.552977 3.861745 4.712416 1.426160 2.465734 0.000000 2.481594 4.965164 3.883878 4.802664 2.556413 3.457112 2.478947 1.418723 1.415264 0.000000 3.687508 6.358996 2.559993 3.446181 3.859144 4.723810 1.415487 2.455842 2.418293 2.800703 0.000000 4.224278 6.907411 3.871743 4.723182 2.562167 3.483175 2.477877 1.415951 2.812495 2.430579 1.412600 0.000000 4.779369 6.307603 2.590383 1.546690 6.783619 7.930497 3.163908 5.397578 4.287731 5.269978 3.362962 4.543972 0.000000 3.307678 3.906932 2.589047 1.546459 6.888173 8.052807 3.209950 5.494927 3.564741 4.740145 4.230671 5.260180 2.545243 0.000000 6.385895 9.063935 6.752633 7.930342 2.584932 1.546309 5.388321 3.166483 5.194466 4.206865 4.582544 3.430294 7.913767 8.435951 0.000000 5.347256 7.610317 6.764826 7.975646 2.588139 1.546433 5.394306 3.175740 4.566017 3.399845 5.214063 4.243914 8.363384 8.096217 2.547773 0.000000 1.474068 2.474652 4.324226 5.043458 5.240465 5.872861 3.761036 4.301759 2.481630 2.883298 4.899158 5.126135 6.150593 4.425392 6.734878 5.157112 0.000000 2.387899 1.464189 4.910097 5.418081 6.765835 7.376557 4.778781 5.788555 3.726196 4.373763 6.073537 6.501757 6.725799 4.612013 8.206412 6.568845 1.527648 0.000000 2.448701 4.328452 1.105619 2.179975 6.384712 7.079615 2.156580 4.890604 2.701368 4.093522 3.412879 4.599046 3.522679 2.792215 7.173402 6.853395 3.827536 4.167513 0.000000 3.807358 6.000495 1.108097 2.173199 6.356358 7.029629 2.147258 4.863309 3.394092 4.568383 2.697758 4.078061 2.811740 3.515774 6.787984 7.116931 5.260093 5.854792 1.782172 0.000000 4.359659 5.429680 2.149371 1.111266 7.823135 8.786381 3.516669 6.318359 4.452634 5.774419 4.345787 5.691254 2.160126 2.159819 8.804886 8.858834 5.717750 5.861850 2.443407 2.411747 0.000000 5.068289 7.058467 6.396030 7.142851 1.108317 2.178914 4.895488 2.162134 4.089333 2.700786 4.577544 3.404545 7.217943 6.998031 3.517707 2.803591 5.003043 6.495686 6.756746 6.967237 8.199094 0.000000 5.851293 8.173520 6.391047 7.112409 1.107778 2.177161 4.895082 2.157521 4.587102 3.406855 4.082887 2.693949 6.860182 7.278054 2.798074 3.518553 6.177940 7.689735 6.988361 6.737695 8.162988 1.779040 0.000000 6.742540 9.017347 7.791328 8.807666 2.151175 1.111134 6.297699 3.513306 5.693586 4.365717 5.701297 4.384533 8.833853 8.957295 2.161726 2.160694 6.697668 8.194699 8.141870 8.095671 9.793028 2.429383 2.427295 0.000000 2.744974 4.773833 4.764785 5.633110 2.740696 3.483579 3.469542 2.166956 2.184929 1.094569 3.895265 3.419097 6.204369 5.343652 4.542641 3.112961 2.542897 4.060331 4.800343 5.519396 6.579861 2.490190 3.723646 4.246318 0.000000 4.562718 7.140810 2.742846 3.442601 4.732953 5.528084 2.161832 3.443770 3.412356 3.897152 1.096530 2.172443 3.037529 4.527279 5.143250 6.122471 5.869485 6.940509 3.735598 2.499343 4.193862 5.527635 4.784514 6.476750 4.991697 0.000000 5.319874 7.985449 4.737075 5.500772 2.769920 3.548782 3.461920 2.176649 3.908362 3.427708 2.177338 1.095945 5.068678 6.139650 3.194044 4.615956 6.199673 7.592156 5.546329 4.775917 6.436985 3.737874 2.498030 4.300920 4.328269 2.497865 0.000000 4.621669 6.315702 2.898075 2.200685 5.915898 7.157903 2.902821 4.622310 3.903011 4.646727 2.846575 3.796515 1.105119 2.817797 7.220420 7.712192 5.906270 6.678875 3.895022 3.259420 3.093225 6.323987 5.910492 7.995815 5.580721 2.679289 4.275775 0.000000 5.384503 7.165753 2.820273 2.205878 7.047996 8.066741 3.453106 5.673767 4.769742 5.718415 3.373282 4.611373 1.106853 3.517614 7.835133 8.560965 6.818464 7.446828 3.812097 2.591301 2.519489 7.627231 7.066402 8.993143 6.731734 2.715294 4.983273 1.788657 0.000000 5.567520 6.687080 3.547985 2.194908 7.674258 8.899393 4.200252 6.338895 5.211203 6.181983 4.425045 5.529274 1.106091 2.784728 8.933490 9.358258 6.869300 7.306354 4.353308 3.791848 2.494742 8.034313 7.694881 9.762062 7.056497 4.084099 6.003627 1.787706 1.788594 0.000000 4.357860 4.490429 3.550472 2.197596 7.724997 8.973524 4.217376 6.384773 4.611578 5.704396 5.090758 6.097517 2.757097 1.106041 9.369436 9.091835 5.364876 5.421648 3.801609 4.349818 2.524341 7.791789 8.023647 9.835033 6.279706 5.267061 6.895994 3.110475 3.780992 2.536852 0.000000 2.927206 3.741085 2.861065 2.199805 6.012179 7.261705 2.914427 4.708146 2.997802 3.962637 3.845450 4.638803 2.852311 1.105311 7.776224 7.360888 3.921678 4.371652 3.169761 3.878137 3.092152 6.033547 6.392498 8.104321 4.511439 4.337022 5.534080 2.678913 3.867650 3.210101 1.789875 0.000000 2.990545 3.073656 2.839988 2.196007 7.290968 8.343636 3.575327 5.899888 3.672592 4.929025 4.811001 5.830073 3.509454 1.107029 8.786305 8.180664 3.959401 3.829352 2.590547 3.801341 2.479084 7.340485 7.818678 9.273346 5.389715 5.203884 6.795677 3.854308 4.369502 3.775303 1.788419 1.794417 0.000000 5.747011 8.538834 5.859854 7.117463 2.879272 2.199215 4.591958 2.887900 4.557569 3.814954 3.814074 2.894358 7.168113 7.743726 1.105390 2.827620 6.265319 7.682199 6.268097 5.809661 7.927014 3.887921 3.221683 3.093722 4.334941 4.325783 2.807816 6.582087 7.025332 8.225866 8.707791 7.190786 8.067598 0.000000 7.001572 9.690942 7.086419 8.135180 2.820491 2.204802 5.726379 3.483907 5.706968 4.741134 4.702276 3.470404 7.905437 8.695753 1.106674 3.518635 7.459276 8.952016 7.649503 7.069112 9.033578 3.802428 2.580540 2.513371 5.181298 5.112045 2.898260 7.146924 7.771904 8.878187 9.555146 8.019261 9.170093 1.788110 0.000000 7.166726 9.817601 7.605264 8.864987 3.546053 2.196228 6.300227 4.193179 6.067074 5.099598 5.556489 4.487711 8.909469 9.398762 1.106071 2.782760 7.419780 8.850862 7.945543 7.581666 9.692708 4.351981 3.789673 2.506618 5.322106 6.075178 4.245914 8.262520 8.783743 9.949465 10.363110 8.769582 9.685365 1.788461 1.788783 0.000000 6.258585 8.489844 7.621972 8.910670 3.547369 2.195195 6.310432 4.202251 5.540040 4.456551 6.094961 5.142773 9.317380 9.097417 2.785689 1.106004 6.019642 7.353487 7.662658 7.885531 9.747511 3.792247 4.349762 2.500864 4.163765 6.932777 5.405249 8.701117 9.444931 10.338355 10.115065 8.404650 9.140951 3.168400 3.797171 2.562486 0.000000 4.515649 6.911082 5.878973 7.175898 2.887635 2.198885 4.604456 2.904830 3.798918 2.864252 4.586016 3.862131 7.687578 7.363626 2.821339 1.105330 4.446179 5.820783 5.887345 6.209169 7.994609 3.234034 3.893200 3.092642 2.727091 5.499214 4.413676 7.146241 7.863151 8.710547 8.403429 6.728144 7.381405 2.651700 3.847245 3.153476 1.787446 0.000000 5.290748 7.221090 7.099085 8.203527 2.823107 2.205860 5.729016 3.493080 4.685672 3.446387 5.716405 4.767516 8.657732 8.114045 3.519459 1.106947 4.828763 6.201511 7.119838 7.598023 9.116271 2.585976 3.804152 2.515748 2.826887 6.709638 5.239296 7.974746 8.985572 9.593974 9.074927 7.307035 8.142459 3.850895 4.379778 3.798054 1.788301 1.790517 0.000000 2.125855 2.679047 4.853064 5.373616 4.919198 5.725811 4.107690 4.158583 2.765981 2.806258 5.093122 5.126303 6.302699 4.570423 6.767184 5.145914 1.108330 2.172488 4.547479 5.849229 6.165957 4.485325 5.800267 6.429698 2.257738 6.110288 6.153945 5.902736 7.065073 6.949260 5.400448 3.848876 4.261395 6.445681 7.411347 7.512378 6.086458 4.637129 4.654209 0.000000 2.129128 3.440695 4.815764 5.779033 5.005544 5.350854 4.112287 4.231088 2.802859 2.891700 5.106894 5.169619 6.852142 5.364736 6.207954 4.410392 1.109919 2.193913 4.301915 5.612877 6.441722 4.807480 6.038385 6.169904 2.390567 6.106672 6.198276 6.578652 7.402744 7.665760 6.358424 4.869545 4.923483 5.771081 7.046003 6.766496 5.161540 3.668756 4.096178 1.812852 0.000000 2.596429 2.134519 4.717303 5.360769 7.245824 7.729357 4.819216 6.169243 3.962677 4.794663 6.163544 6.739348 6.781613 4.782790 8.392119 6.860476 2.166784 1.110060 3.800983 5.536856 5.637776 7.117059 8.185696 8.623561 4.628715 6.940994 7.828662 6.881757 7.390006 7.402561 5.638556 4.761059 3.898967 7.756817 9.178663 8.977191 7.562013 5.990535 6.632884 3.087958 2.544397 0.000000 3.362287 2.055579 5.993787 6.505863 7.226902 7.743544 5.766933 6.429702 4.603800 5.017208 7.003749 7.293694 7.786646 5.632244 8.693817 6.802757 2.167719 1.103127 5.251171 6.927751 6.953190 6.829918 8.194485 8.471051 4.487423 7.920305 8.366709 7.688563 8.526443 8.347625 6.381423 5.327524 4.848250 8.263702 9.490746 9.268240 7.516056 6.150798 6.294303 2.538267 2.515704 1.801538 0.000000 2.473415 0.992530 4.122947 4.063147 7.101963 8.037745 4.324206 5.924025 3.676774 4.644039 5.655226 6.334121 5.339312 2.923089 8.770454 7.575543 2.594635 2.003407 3.562671 5.171257 4.467174 6.898666 7.829043 8.886723 4.669166 6.358906 7.398953 5.401201 6.205640 5.706476 3.546498 2.848850 2.090021 8.183641 9.325577 9.582895 8.500620 6.835666 7.299333 2.845414 3.643528 2.444195 2.875299 0.000000 C16H26O2 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 0 0 224.1699999999999 AuxInfo=1/0/N:15,16,13,14,12,11,18,17,5,3,10,6,4,8,7,9,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,11.3,14.3,15.3,16.3/rA:44OOCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s1s7;s8s9;s7;s8s11;s4;s4;s6;s6;s1;s2s17;s3;s3;s4;s5;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5045880 0.2517855 0.1816839 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= 12880 NPrTT= 64002 LenC2= 11582 LenP2D= 36658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.10D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -774.278726131314 -774.392216087075 -0.113489955761 -774.674430583428 -0.282214496352 -774.683696246736 -0.009265663309 -774.697878369346 -0.014182122609 -774.699344728571 -0.001466359225 -774.699404556525 -0.000059827954 -774.699412845667 -0.000008289143 -774.699274654636 0.000138191032 -774.699274482691 0.000000171945 -774.699275192894 -0.000000710203 -774.699275363814 -0.000000170920 -774.699275388196 -0.000000024383 -774.699275388941 -0.000000000745 -774.699275389129 -0.000000000188 -774.699275389157 -0.000000000028 -774.699275389 16 7.705879854653e+02 -4.534414404252e+03 1.623104317019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607203. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.91D+02 8.63D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 7.60D+01 1.45D+00. 132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.58D-01 3.87D-02. 132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.67D-05 4.22D-04. 58 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.79D-09 3.01D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.31D-14 2.22D-08. 1 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.51D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.49D-15 Solved reduced A of dimension 590 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.921 0.380 197.169 11.638 3.587 132.079 344.653 -9.622 340.039 41.165 15.942 228.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3726S Fri Feb 2 18:58:05 2018 -18.79280 -18.75410 -9.96038 -9.95811 -9.94887 -9.90999 -9.90686 -9.90393 -9.90097 -9.89993 -9.89892 -9.89483 -9.89336 -9.89002 -9.87912 -9.87722 -9.87694 -9.87509 -0.96846 -0.92108 -0.77776 -0.73645 -0.71848 -0.69946 -0.67990 -0.65622 -0.62966 -0.60964 -0.60761 -0.59243 -0.57736 -0.53379 -0.52842 -0.49974 -0.49168 -0.46215 -0.45281 -0.43372 -0.42306 -0.41607 -0.41132 -0.40109 -0.38652 -0.38120 -0.37911 -0.37542 -0.37145 -0.36629 -0.35866 -0.34308 -0.33256 -0.33048 -0.32972 -0.32399 -0.32250 -0.30988 -0.29817 -0.29542 -0.29342 -0.28510 -0.28227 -0.27939 -0.27580 -0.27271 -0.26572 -0.26302 -0.21674 -0.21229 -0.18856 -0.03420 -0.02288 0.02946 0.06204 0.08111 0.08172 0.08984 0.09358 0.10566 0.11069 0.11452 0.11581 0.12290 0.13027 0.13056 0.13757 0.14148 0.14295 0.14513 0.15083 0.15177 0.15762 0.15815 0.15941 0.16413 0.16844 0.17193 0.17955 0.18433 0.18835 0.19568 0.19828 0.19980 0.20365 0.20563 0.21215 0.21363 0.21960 0.22307 0.23096 0.23609 0.25516 0.26294 0.27648 0.27991 0.28016 0.28823 0.29184 0.29896 0.30225 0.30591 0.31825 0.31857 0.32666 0.33342 0.33668 0.34174 0.34765 0.35473 0.36118 0.36358 0.36894 0.37731 0.38586 0.38848 0.39200 0.39762 0.40411 0.41693 0.42334 0.42773 0.43850 0.44310 0.45844 0.47606 0.47789 0.48318 0.48489 0.48750 0.50220 0.50764 0.52654 0.54329 0.56821 0.57760 0.59000 0.59728 0.62158 0.63497 0.64427 0.65430 0.66914 0.69283 0.71469 0.74416 0.74566 0.78259 0.79257 0.84112 0.86473 0.86748 0.87451 0.89337 0.90771 0.93225 0.94545 0.95891 0.96288 0.96823 0.97859 1.00670 1.00957 1.01308 1.02236 1.04137 1.04597 1.06457 1.07682 1.08862 1.09348 1.09825 1.11746 1.12462 1.12907 1.13644 1.13928 1.14883 1.16392 1.18137 1.18941 1.20526 1.22872 1.24110 1.25530 1.26949 1.28928 1.32394 1.34164 1.34468 1.38446 1.40478 1.45911 1.50826 1.65479 1.81622 22.33943 22.48159 22.51516 22.53235 22.57412 22.59973 22.60470 22.63329 22.63849 22.65380 22.66503 22.67343 22.68463 22.72072 22.73710 22.81317 41.49694 41.57504 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 43 44 O O 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 H H H H H H -0.300435 -0.447863 -0.561035 -0.027500 -0.594186 -0.026556 0.333812 0.540855 0.178261 -0.561456 -0.381195 -0.455974 -0.711009 -0.688755 -0.703342 -0.707754 -0.273060 -0.342755 0.225661 0.204187 0.198721 0.206082 0.208344 0.200016 0.246028 0.233982 0.233481 0.232804 0.203838 0.211661 0.210100 0.226908 0.194943 0.232162 0.204870 0.210336 0.213339 0.231274 0.202027 0.223242 0.203402 0.204008 0.211547 0.356986 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 O O C C C C C C C C C C C C C C C C -0.300435 -0.090877 -0.131187 0.171221 -0.179760 0.173460 0.333812 0.540855 0.178261 -0.315429 -0.147213 -0.222492 -0.062707 -0.056804 -0.055975 -0.061113 0.153584 0.072800 0.00000 8.63050391e-01 -1.41420478e-01 -2.62985861e-01 2.21920528e+02 3.79786174e-01 1.97169388e+02 1.16381283e+01 3.58654790e+00 1.32078541e+02 -10.4660 -7.1843 -0.0009 -0.0009 -0.0006 7.4125 23.7975 37.2325 48.5659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3008 37.2264 48.5525 54.7768 64.6573 81.0889 90.2362 99.9383 110.1343 148.8074 196.0633 209.2724 228.7524 230.5809 241.7124 255.0383 258.2804 271.1812 298.6495 319.7087 361.2970 364.7966 370.1130 375.6008 404.0744 422.1426 444.2172 461.6368 480.7765 515.6812 585.0509 598.3042 637.7852 718.6677 725.7720 768.5624 777.9804 807.1274 839.6342 850.7971 859.8600 870.8500 882.7144 888.6547 920.6564 922.8608 943.3091 951.3733 958.4511 960.6458 963.1684 972.2041 998.0630 1048.4296 1070.3149 1081.6943 1089.7232 1091.4835 1093.3641 1131.6213 1159.5549 1181.0953 1184.3289 1189.4246 1211.0881 1218.4145 1225.6722 1234.1997 1252.2277 1267.5240 1275.9984 1295.0136 1327.0251 1330.3954 1332.6652 1345.6616 1349.9440 1363.9581 1370.9481 1377.5177 1381.4569 1389.5862 1390.4710 1395.6162 1410.0931 1457.2957 1458.8205 1461.4418 1463.1894 1463.3813 1465.9103 1470.7994 1475.5868 1480.3033 1483.4636 1486.0272 1490.3611 1502.3525 1581.6537 1614.3945 2956.5352 2956.6049 2960.4406 2965.1700 2968.6938 2970.4201 2971.4020 2973.5174 2978.9644 2986.3063 3029.0681 3031.2635 3047.3048 3056.3774 3061.3015 3063.3767 3066.3203 3069.7715 3070.2233 3076.0152 3076.6583 3080.7392 3119.4768 3143.0841 3150.7914 3541.6747 3.3106 3.1851 3.9792 4.0672 3.0364 3.4622 3.7077 3.3318 3.1629 3.2500 3.5149 2.2740 1.1815 1.1871 3.2987 1.0452 1.1066 2.5297 2.9159 3.6091 2.1319 2.0712 1.7238 2.3014 3.3550 1.1492 2.8526 3.0700 2.7245 3.1441 3.6713 3.6631 4.8117 4.5119 2.7973 3.4408 3.0380 2.7292 1.4720 2.3918 1.8928 1.6392 2.1888 1.5198 1.2153 1.2264 1.9037 1.7376 1.5691 1.6123 1.6716 2.1712 2.8383 2.9837 1.9594 1.5886 1.5549 1.6493 1.5948 2.2345 1.6003 1.9031 1.9346 1.2894 1.4353 1.3944 1.2680 1.3425 3.7617 1.4987 1.4986 1.3313 1.5396 1.2184 1.4847 1.3634 1.3875 1.3365 1.2668 1.2337 1.4138 2.6575 1.3517 1.2189 2.7226 1.1035 1.0858 1.0867 1.0966 1.0663 1.0441 1.0558 1.0565 1.0561 1.0513 1.0548 1.0553 2.8271 6.8509 6.7931 1.0775 1.0784 1.0556 1.0362 1.0355 1.0375 1.0403 1.0684 1.0612 1.0641 1.1021 1.1053 1.0999 1.0987 1.0997 1.0986 1.0987 1.0999 1.1003 1.0991 1.0993 1.0968 1.0870 1.0954 1.0911 1.0657 0.0010 0.0026 0.0055 0.0072 0.0075 0.0134 0.0178 0.0196 0.0226 0.0424 0.0796 0.0587 0.0364 0.0372 0.1136 0.0401 0.0435 0.1096 0.1532 0.2173 0.1640 0.1624 0.1391 0.1913 0.3228 0.1207 0.3317 0.3855 0.3710 0.4926 0.7404 0.7726 1.1532 1.3730 0.8681 1.1975 1.0834 1.0475 0.6114 1.0201 0.8245 0.7325 1.0048 0.7071 0.6069 0.6154 0.9981 0.9266 0.8492 0.8767 0.9137 1.2091 1.6658 1.9323 1.3225 1.0951 1.0879 1.1576 1.1233 1.6859 1.2678 1.5642 1.5987 1.0748 1.2403 1.2196 1.1223 1.2048 3.4753 1.4187 1.4376 1.3154 1.5974 1.2705 1.5536 1.4546 1.4898 1.4649 1.4028 1.3793 1.5897 3.0234 1.5397 1.3988 3.1895 1.3807 1.3615 1.3674 1.3833 1.3453 1.3219 1.3457 1.3554 1.3635 1.3631 1.3723 1.3810 3.7595 10.0976 10.4313 5.5491 5.5543 5.4508 5.3675 5.3768 5.3936 5.4114 5.5658 5.5484 5.5912 5.9579 5.9840 6.0175 6.0470 6.0721 6.0740 6.0863 6.1067 6.1109 6.1273 6.1309 6.1333 6.2321 6.3755 6.3822 7.8756 0.0652 0.0570 0.3660 1.5151 0.4506 1.1796 0.0956 0.3572 2.5894 3.1166 3.0157 1.9355 0.0702 0.3260 0.2310 0.2878 0.4852 1.7802 2.6773 0.0477 0.8127 1.6024 0.3804 0.0798 0.1981 144.2532 11.0849 12.4937 3.8718 3.7850 5.1297 4.0575 5.4345 5.5410 8.7633 5.8390 2.5569 3.0805 32.7702 13.9046 2.4825 3.4622 28.5559 0.8205 7.1984 0.3654 8.5634 3.2377 0.3632 2.2276 0.6811 8.2408 96.3866 40.2262 4.7759 4.8984 1.5151 16.8532 3.4889 95.8636 7.4697 8.0755 22.5785 8.8458 0.8610 20.7902 6.9705 1.5141 90.5886 18.1769 16.1759 0.8595 0.7892 6.4033 1.0676 19.8783 1.0963 1.8381 15.5627 16.3599 18.1255 13.7304 20.5710 12.8596 61.0188 19.1469 10.2165 4.3764 4.2958 2.4089 4.2179 1.4240 0.0851 25.8095 17.2544 22.3478 17.6172 40.7334 31.4646 29.0288 32.3426 15.6418 38.2759 57.8428 43.7475 17.3112 36.9611 49.6143 58.0196 51.6020 20.7544 48.5159 5.1087 56.2773 24.7698 61.5079 62.4727 6.7071 6.2124 152.4992 44.3268 33.7261 12.3815 29.8912 4.0881 28.8713 8 8 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 1 1 1 1 1 1 -0.02 0.03 -0.01 -0.05 -0.06 0.09 0.02 0.02 -0.02 0.02 -0.01 -0.04 -0.01 0.10 0.01 0.03 -0.05 -0.01 0.01 0.04 0.00 0.00 0.08 0.01 -0.01 0.05 -0.01 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