Gaussian 09 GINC-KIMIK2026 CBGUSER 000046347 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.09856099999985 0 1 AuxInfo=1/0/N:17,18,19,13,11,12,9,10,15,16,8,14,3,7,5,6,2,4,1/E:(2,3)(5,6)(7,8)(15,16)/CRV:9.3,10.3,12.3,13.1,14.1,19.4/rA:40P4OO1OOOO1CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s8;s8;s9;s10;s11s12;s2s3;s14;s4s15;s16;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16334.inp" -scrdir="/scratch/" chk=000046347.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046347 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 31 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 4 5 6 7 8 14 14 16 18 19 9 10 20 11 21 22 12 23 24 13 25 26 13 27 28 29 30 15 16 31 17 32 33 34 35 36 37 38 39 40 1.6048 1.6203 1.6202 1.5022 1.4235 1.3647 1.2202 1.3804 1.417 1.417 1.5282 1.5279 1.0986 1.5252 1.0978 1.0966 1.5253 1.0951 1.0982 1.5269 1.0969 1.0958 1.527 1.0969 1.0959 1.0959 1.097 1.4824 1.342 1.0832 1.4981 1.0962 1.0945 1.0945 1.0931 1.0927 1.0927 1.0923 1.0925 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 8 1 1 1 2 2 2 9 9 10 8 8 8 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 10 10 10 13 13 27 11 11 11 12 12 29 2 2 3 14 14 16 4 4 15 16 16 16 32 32 33 5 5 5 35 35 36 6 6 6 38 38 39 1 1 1 1 1 1 2 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 7 6 7 7 14 16 18 19 9 10 20 10 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 3 15 15 16 31 31 15 17 17 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 103.574 102.4413 115.547 103.1942 115.2204 115.1157 115.7737 122.4637 118.4029 118.4306 109.6012 109.6122 108.3857 111.6103 107.9696 109.5923 111.5831 109.6111 109.7583 109.9104 110.1238 105.6845 111.5887 111.8227 109.5552 108.3345 109.7417 105.6126 111.589 109.4309 109.6873 109.4063 109.6696 106.9439 111.5861 109.4451 109.7123 109.4238 109.596 106.965 111.7466 109.6477 109.3619 109.6524 109.364 106.9474 126.4403 107.7255 125.8342 122.8378 114.7852 122.3769 122.2318 115.3809 122.3873 110.1096 111.5026 111.4819 106.5944 106.5827 110.3372 109.7916 108.711 110.4542 109.0394 109.7912 109.0231 111.1841 110.5115 108.3009 109.8774 108.454 108.4329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 6 7 4 5 7 14 14 14 8 8 1 1 1 1 1 1 1 1 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 2 2 3 3 14 14 31 31 4 4 4 15 15 15 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 4 4 4 5 5 5 6 6 6 8 8 8 14 14 16 16 18 18 18 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 18 18 18 19 19 19 9 10 20 3 15 15 17 35 36 37 38 39 40 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 11 29 30 11 29 30 11 29 30 16 31 16 31 4 17 4 17 32 33 34 32 33 34 173.045 65.9639 -59.9953 -172.8453 -66.3316 59.9898 53.7585 -53.6141 179.9977 178.589 -58.597 60.9778 -30.0006 149.9808 -0.0028 -179.9679 -61.467 179.3287 59.7499 54.1347 -68.1632 173.1961 176.0188 54.0317 -61.6216 54.3973 -67.5898 176.757 -66.1103 171.9026 56.2493 -176.0142 62.4614 -54.275 -54.3991 -175.9235 67.3401 65.1539 -56.3705 -173.1069 -54.2821 66.9499 -176.021 67.5322 -171.2358 -54.2067 -176.4316 -55.1996 61.8295 54.2852 -66.9765 175.9462 177.8095 56.5478 -60.5295 -67.3461 171.3922 54.3148 54.2717 176.0665 -66.9631 -66.9746 54.8202 171.7906 176.0209 -62.1843 54.786 -54.2689 -176.0609 66.9647 67.0052 -54.7868 -171.7611 -175.9971 62.2108 -54.7635 -179.9715 0.0557 0.01 -179.9628 -179.9641 -0.0015 0.0066 179.9692 -0.0867 -118.1945 117.9935 179.9483 61.8406 -61.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 64007 LenC2= 10847 LenP2D= 33483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.65D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00183 0.00304 0.00597 0.00611 0.00696 0.00737 0.00850 0.01046 0.01459 0.01921 0.01982 0.02017 0.02205 0.02411 0.02515 0.02930 0.03730 0.04036 0.04142 0.04201 0.04511 0.04830 0.04910 0.04975 0.05596 0.05640 0.06040 0.06069 0.07022 0.07368 0.07491 0.07743 0.07943 0.07956 0.08115 0.08149 0.08176 0.08396 0.08821 0.10297 0.10384 0.10863 0.10918 0.12020 0.12058 0.12677 0.13026 0.14118 0.14860 0.15568 0.15771 0.15914 0.16015 0.16037 0.16069 0.16140 0.16181 0.16244 0.16499 0.16644 0.17371 0.18710 0.19667 0.21542 0.22704 0.23933 0.24715 0.25066 0.25309 0.26408 0.27605 0.28251 0.28393 0.28573 0.29678 0.29850 0.30116 0.30575 0.31954 0.33608 0.33884 0.33888 0.33970 0.34024 0.34029 0.34045 0.34084 0.34112 0.34145 0.34160 0.34171 0.34339 0.34374 0.34409 0.34467 0.34514 0.34540 0.34558 0.34642 0.35291 0.36321 0.38581 0.40817 0.42668 0.43040 0.44394 0.46122 0.48062 0.51560 0.52733 0.60349 0.71856 0.94165 RFO step: Lambda=-3.01196318D-08. 1 2 0.00105945 0.00000054 0.00000034 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.34263 3.24017 3.22099 2.98561 2.83484 2.64921 2.38708 2.68362 2.80391 2.81069 2.89981 2.90990 2.09394 2.92856 2.09322 2.08938 2.92878 2.08771 2.09402 2.92588 2.09721 2.09108 2.92494 2.09701 2.09108 2.09210 2.09684 2.78598 2.58563 2.06975 2.83805 2.08880 2.08904 2.07880 2.08617 2.07764 2.08650 2.08287 2.08623 2.07776 1.69653 1.83385 2.04602 1.76839 2.07468 1.99821 2.04019 2.20301 2.07530 2.10310 1.85372 1.92027 1.87728 1.95890 1.94011 1.91114 1.92318 1.89856 1.91646 1.91726 1.93517 1.87222 1.92100 1.91569 1.89580 1.93095 1.91638 1.88331 1.94461 1.90955 1.91240 1.90565 1.92714 1.86261 1.94343 1.90766 1.91260 1.90756 1.92842 1.86230 1.93968 1.92197 1.90613 1.92300 1.90554 1.86590 2.14084 1.89861 2.24366 2.16336 2.01037 2.10941 2.13902 1.90036 2.24373 1.92325 1.91505 1.91773 1.87260 1.91576 1.91900 1.92363 1.82521 1.93092 1.92644 1.93060 1.92460 1.92327 1.93017 1.81489 1.92813 1.93648 1.92822 -3.01365 1.45744 -0.78382 1.32644 -3.08900 -0.88327 0.95684 -0.80142 -3.05670 2.70100 -1.45820 0.62236 0.00318 -3.12614 0.15038 -3.00381 -1.20205 3.01065 0.93869 1.08314 -1.05373 -3.12372 3.09283 0.99012 -1.05387 0.99371 -1.10900 3.13019 -1.15342 3.02706 0.98306 -3.05532 1.09861 -0.95672 -0.99524 -3.12450 1.10336 1.16811 -0.96115 -3.01647 -0.96744 1.14143 -3.10532 1.12398 -3.05033 -1.01389 -3.09286 -0.98399 1.05245 0.96986 -1.13940 3.10870 3.09004 0.98079 -1.05430 -1.11626 3.05767 1.02258 0.96077 3.09668 -1.14256 -1.15038 0.98552 3.02947 3.09015 -1.05713 0.98681 -0.96288 -3.09819 1.14080 1.14643 -0.98889 -3.03308 -3.09259 1.05528 -0.98891 -3.13936 -0.00838 0.01544 -3.13677 -3.11776 0.03907 0.03502 -3.09133 1.03992 -1.01826 -3.13015 -2.11525 2.10975 -0.00213 -0.00007 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00002 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 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00014 -0.00006 -0.00011 0.00020 -0.00014 0.00007 0.00019 -0.00006 0.00014 0.00006 -0.00002 0.00006 0.00002 -0.00005 -0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00004 0.00007 -0.00002 -0.00007 0.00006 0.00002 -0.00002 0.00004 0.00001 0.00007 -0.00002 -0.00008 0.00007 0.00001 -0.00004 -0.00006 0.00003 -0.00001 0.00003 0.00010 0.00004 -0.00008 -0.00001 -0.00006 0.00047 0.00056 0.00067 -0.00039 -0.00027 -0.00041 0.00083 0.00085 0.00076 -0.00102 -0.00097 -0.00102 0.00038 0.00036 0.00066 0.00063 0.00154 0.00157 0.00160 0.00058 0.00060 0.00060 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 0.00007 0.00006 0.00006 -0.00007 -0.00009 -0.00004 0.00000 -0.00001 0.00003 -0.00010 -0.00011 -0.00007 0.00002 0.00004 0.00003 0.00003 0.00005 0.00004 0.00005 0.00007 0.00006 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 -0.00006 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 -0.00002 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00036 -0.00013 -0.00038 -0.00015 0.00009 0.00013 -0.00015 -0.00012 -0.00032 -0.00042 -0.00035 -0.00035 -0.00045 -0.00038 3.34230 3.24020 3.22103 2.98562 2.83466 2.64926 2.38708 2.68365 2.80393 2.81056 2.89983 2.90994 2.09396 2.92855 2.09322 2.08938 2.92876 2.08772 2.09402 2.92588 2.09721 2.09108 2.92495 2.09702 2.09108 2.09210 2.09684 2.78596 2.58564 2.06975 2.83805 2.08879 2.08902 2.07882 2.08618 2.07765 2.08650 2.08287 2.08625 2.07777 1.69652 1.83399 2.04596 1.76828 2.07488 1.99807 2.04026 2.20320 2.07523 2.10324 1.85378 1.92024 1.87734 1.95892 1.94006 1.91107 1.92315 1.89857 1.91644 1.91727 1.93518 1.87222 1.92101 1.91565 1.89583 1.93097 1.91639 1.88328 1.94462 1.90953 1.91240 1.90566 1.92712 1.86261 1.94339 1.90766 1.91263 1.90757 1.92841 1.86231 1.93970 1.92197 1.90613 1.92299 1.90553 1.86590 2.14083 1.89858 2.24370 2.16331 2.01043 2.10939 2.13894 1.90041 2.24375 1.92323 1.91509 1.91774 1.87266 1.91574 1.91892 1.92370 1.82522 1.93088 1.92638 1.93063 1.92458 1.92330 1.93027 1.81493 1.92805 1.93647 1.92816 -3.01319 1.45799 -0.78315 1.32605 -3.08927 -0.88368 0.95767 -0.80057 -3.05594 2.69998 -1.45918 0.62134 0.00357 -3.12578 0.15104 -3.00318 -1.20051 3.01222 0.94029 1.08373 -1.05312 -3.12312 3.09282 0.99009 -1.05390 0.99367 -1.10905 3.13014 -1.15335 3.02712 0.98312 -3.05539 1.09852 -0.95676 -0.99524 -3.12451 1.10339 1.16801 -0.96126 -3.01654 -0.96742 1.14147 -3.10529 1.12401 -3.05028 -1.01385 -3.09281 -0.98393 1.05250 0.96985 -1.13938 3.10868 3.09001 0.98078 -1.05434 -1.11631 3.05764 1.02252 0.96080 3.09672 -1.14252 -1.15035 0.98557 3.02951 3.09018 -1.05709 0.98685 -0.96290 -3.09822 1.14078 1.14638 -0.98894 -3.03312 -3.09263 1.05524 -0.98894 -3.13972 -0.00851 0.01505 -3.13692 -3.11768 0.03920 0.03486 -3.09145 1.03960 -1.01868 -3.13050 -2.11560 2.10930 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000008 0.005891 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.359433e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 4 5 6 7 8 14 14 16 18 19 9 10 20 11 21 22 12 23 24 13 25 26 13 27 28 29 30 15 16 31 17 32 33 34 35 36 37 38 39 40 1.7688 1.7146 1.7045 1.5799 1.5001 1.4019 1.2632 1.4201 1.4838 1.4874 1.5345 1.5399 1.1081 1.5497 1.1077 1.1057 1.5498 1.1048 1.1081 1.5483 1.1098 1.1066 1.5478 1.1097 1.1066 1.1071 1.1096 1.4743 1.3683 1.0953 1.5018 1.1053 1.1055 1.1001 1.104 1.0994 1.1041 1.1022 1.104 1.0995 -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 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 4 4 4 5 5 6 8 1 1 1 2 2 2 9 9 10 8 8 8 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 10 10 10 13 13 27 11 11 11 12 12 29 2 2 3 14 14 16 4 4 15 16 16 16 32 32 33 5 5 5 35 35 36 6 6 6 38 38 39 1 1 1 1 1 1 2 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 7 6 7 7 14 16 18 19 9 10 20 10 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 3 15 15 16 31 31 15 17 17 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 97.2042 105.0717 117.2283 101.3214 118.8702 114.4889 116.8941 126.2232 118.9057 120.4986 106.2103 110.0231 107.56 112.2368 111.1599 109.5001 110.1899 108.7792 109.805 109.8509 110.8773 107.2702 110.0649 109.761 108.6216 110.6352 109.8007 107.9059 111.418 109.409 109.5726 109.1857 110.4168 106.7195 111.3505 109.3008 109.5836 109.2952 110.4905 106.7017 111.1352 110.1209 109.2132 110.1797 109.1796 106.9084 122.6612 108.7824 128.5521 123.9512 115.1855 120.8605 122.5567 108.8825 128.5562 110.1942 109.7243 109.8779 107.2918 109.7648 109.9505 110.216 104.577 110.6335 110.3767 110.6153 110.2713 110.1953 110.5906 103.9855 110.4739 110.9523 110.4789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 5 6 7 4 6 7 4 5 7 14 14 14 8 8 1 1 1 1 1 1 1 1 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 2 2 3 3 14 14 31 31 4 4 4 15 15 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 4 4 4 5 5 5 6 6 6 8 8 8 14 14 16 16 18 18 18 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 16 16 16 18 18 18 19 19 19 9 10 20 3 15 15 17 35 36 37 38 39 40 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 11 29 30 11 29 30 11 29 30 16 31 16 31 4 17 4 17 32 33 34 32 33 -172.6696 83.505 -44.9094 75.9993 -176.9867 -50.6077 54.8228 -45.9179 -175.1362 154.7556 -83.5488 35.6586 0.1824 -179.1148 8.6159 -172.1059 -68.8723 172.4976 53.7829 62.0594 -60.374 -178.9761 177.2061 56.7296 -60.3825 56.9354 -63.541 179.3469 -66.086 173.4375 56.3254 -175.0569 62.9455 -54.8161 -57.0232 -179.0208 63.2176 66.9279 -55.0697 -172.8313 -55.4304 65.3991 -177.9217 64.3994 -174.7711 -58.0918 -177.208 -56.3785 60.3007 55.5686 -65.2825 178.1155 177.0462 56.1951 -60.4069 -63.9572 175.1917 58.5897 55.048 177.4264 -65.4641 -65.9122 56.4663 173.5758 177.0524 -60.5692 56.5403 -55.1691 -177.5135 65.3628 65.6853 -56.6591 -173.7828 -177.1925 60.4631 -56.6606 -179.8722 -0.4802 0.8844 -179.7237 -178.6347 2.2386 2.0062 -177.1204 59.5833 -58.342 -179.3442 -121.1947 120.88 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.09856099999985 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0.80054 0.22998 0.90040 0.84015 0.75462 0.08569 0.05561 0.15394 1.17424 0.81405 0.74677 0.54586 0.88471 0.95463 0.83771 0.09292 0.18362 0.23439 1.17450 0.81405 0.78161 0.24451 0.76554 0.94586 0.79762 0.03240 -0.16061 0.16690 1.17414 0.81429 0.72711 0.71932 0.95951 0.85206 0.94606 0.20588 0.13724 0.23023 1.17427 0.81437 0.74875 0.66508 0.91047 0.77432 0.98454 0.16515 0.09082 0.17815 1.17426 0.81433 0.74769 0.66867 0.91511 0.88428 0.87409 0.14780 0.14523 0.14604 0.51961 0.26508 0.51546 0.27050 0.51789 0.26666 0.51839 0.23787 0.51476 0.26894 0.51852 0.28122 0.51934 0.27047 0.51823 0.27873 0.51901 0.27334 0.51991 0.27549 0.51815 0.28352 0.51140 0.15775 0.51022 0.25051 0.50576 0.23261 0.50649 0.23709 0.51457 0.22829 0.51422 0.23701 0.51832 0.25005 0.51753 0.24430 0.51710 0.23770 0.51449 0.23650 2.0933 -0.0746 -2.1712 3.0169 -90.7815 -124.2514 -120.5361 -0.6689 -10.9119 1.9825 21.0748 -12.3951 -8.6798 -0.6689 -10.9119 1.9825 47.4983 16.8968 -23.5600 5.4982 -59.1455 -38.4835 -13.1578 14.9128 -0.0782 -5.9724 -7902.4442 -1308.8390 -741.5422 -340.7242 -77.5478 63.0174 12.9187 -45.4360 7.6053 -1605.0364 -1560.5490 -350.5178 -35.4705 10.7386 17.7525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.09856099999985 AuxInfo=1/0/N:17,18,19,13,11,12,9,10,15,16,8,14,3,7,5,6,2,4,1/E:(2,3)(5,6)(7,8)(15,16)/CRV:9.3,10.3,12.3,13.1,14.1,19.4/rA:40P4OO1OOOO1CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s8;s8;s9;s10;s11s12;s2s3;s14;s4s15;s16;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.218862 0.000000 5.614926 2.339305 0.000000 1.768841 4.772961 4.446540 0.000000 1.714626 6.852092 6.988536 2.613316 0.000000 1.704475 5.608680 6.053920 2.757168 2.644359 0.000000 1.579914 4.761757 5.725858 2.860456 2.837603 2.762949 0.000000 6.714823 1.500134 2.775786 6.185689 8.344120 7.026698 6.232393 0.000000 7.311050 2.427012 4.192815 7.102841 9.006694 7.424273 6.663103 1.534513 0.000000 7.446514 2.490665 3.298712 6.818065 8.980331 8.043046 6.836733 1.539850 2.552312 0.000000 8.847055 3.816666 5.180395 8.556715 10.536783 8.945279 8.193579 2.529403 1.549725 2.986414 0.000000 8.959297 3.857158 4.485414 8.321121 10.514148 9.465005 8.335969 2.531939 2.986716 1.549842 2.553663 0.000000 9.441683 4.318889 5.489388 9.049322 11.076043 9.789385 8.690190 2.964905 2.559556 2.558214 1.548309 1.547813 0.000000 4.684113 1.401904 1.263189 3.819940 6.190685 5.158485 4.605184 2.473526 3.692469 3.214586 4.958778 4.612791 5.383133 0.000000 3.219134 2.338745 2.467870 2.445428 4.720666 3.849235 3.283825 3.741823 4.710219 4.459257 6.131589 5.940290 6.615328 1.474275 0.000000 2.848560 3.646597 3.029299 1.420110 4.005197 3.592322 3.478688 4.957762 6.021097 5.577464 7.399671 7.042361 7.850412 2.509734 1.368259 0.000000 4.096744 4.492176 3.021253 2.377530 4.891172 4.728670 4.908072 5.543572 6.798717 6.028383 8.021784 7.378497 8.383278 3.128410 2.586344 1.501829 0.000000 2.756990 7.431698 7.488790 3.271959 1.483767 4.058254 3.395034 8.899316 9.665112 9.304347 11.164951 10.854117 11.519886 6.745712 5.325188 4.569869 5.305304 0.000000 2.773214 6.607728 6.631139 3.249578 3.047682 1.487351 4.132801 7.961302 8.446240 9.027294 9.919300 10.417979 10.818045 5.952810 4.720828 4.140231 4.888764 4.497073 0.000000 7.064433 2.116893 2.433132 6.341874 8.660211 7.242015 6.811775 1.108068 2.193194 2.176714 2.839468 2.824752 3.399818 2.574255 3.976921 5.025873 5.365067 9.284924 7.999316 0.000000 7.110005 2.617808 4.735175 7.108322 8.790599 7.337940 6.246843 2.162422 1.107683 2.814111 2.189620 3.390988 2.841069 4.011886 4.796392 6.158737 7.106440 9.376604 8.500652 3.093525 0.000000 7.065407 2.663683 4.372788 6.951548 8.776819 6.931616 6.539451 2.174144 1.105651 3.505464 2.201216 3.989296 3.523509 3.810441 4.675706 5.945701 6.770904 9.587363 7.883432 2.507963 1.782303 0.000000 7.303839 2.761323 2.780240 6.450565 8.733242 8.019866 6.840087 2.177608 3.503156 1.104768 3.986145 2.197578 3.519591 2.984785 4.238031 5.159464 5.390844 8.963928 8.910586 2.478227 3.813397 4.332822 0.000000 7.255377 2.679343 3.945160 6.819076 8.765668 7.981400 6.438629 2.165351 2.810457 1.108106 3.385138 2.189392 2.835346 3.566872 4.546000 5.716847 6.356087 8.997254 9.095307 3.081228 2.617831 3.810636 1.789185 0.000000 9.210255 4.171766 5.102807 8.776249 10.890183 9.201207 8.727851 2.812130 2.185488 3.406169 1.109796 2.837976 2.181350 5.103409 6.374699 7.551439 8.011589 11.580705 10.039840 2.670839 3.101387 2.512610 4.226994 4.074447 0.000000 9.392876 4.606679 6.170429 9.273207 11.099400 9.390860 8.659237 3.487857 2.185190 3.987806 1.106550 3.515996 2.194780 5.836866 6.893001 8.197702 8.922242 11.776965 10.403690 3.846518 2.509662 2.538426 5.031658 4.205696 1.778394 0.000000 9.318720 4.206424 4.355471 8.531406 10.862871 9.725601 8.863781 2.810648 3.402951 2.184110 2.837526 1.109690 2.182257 4.747291 6.177803 7.180496 7.331680 11.263034 10.550515 2.650196 4.076287 4.227484 2.505673 3.100531 2.671188 3.849211 0.000000 9.573921 4.664780 5.157208 8.900082 11.063693 10.224938 8.889807 3.491553 3.989685 2.185437 3.516748 1.106554 2.195286 5.330678 6.601324 7.641616 7.917279 11.270835 11.205904 3.827658 4.214759 5.035651 2.535290 2.512579 3.848911 4.362524 1.778106 0.000000 10.531431 5.376249 6.371856 10.103014 12.167984 10.842726 9.795450 3.965356 3.519057 3.518585 2.191399 2.191716 1.107091 6.383905 7.664546 8.873462 9.327251 12.614131 11.839019 4.220676 3.853043 4.366161 4.362786 3.848414 2.497443 2.540989 2.500774 2.541860 0.000000 9.382213 4.503374 5.975670 9.143472 10.996725 9.823952 8.467076 3.386467 2.840966 2.838002 2.181560 2.180690 1.109599 5.680831 6.760999 8.040772 8.711739 11.369288 10.961240 4.085906 2.673335 3.853063 3.849013 2.664964 3.093428 2.502542 3.093805 2.503459 1.780847 0.000000 2.817215 2.415262 3.369920 2.706746 4.462054 3.459273 2.472561 3.915345 4.582061 4.680071 6.093525 6.167542 6.634444 2.178850 1.095267 2.146897 3.561404 5.116345 4.608121 4.376385 4.448755 4.502049 4.671780 4.554341 6.486728 6.721898 6.555263 6.837287 7.720576 6.631496 0.000000 4.296530 5.217350 3.723191 2.638144 4.923538 4.603695 5.375226 6.250046 7.424670 6.893721 8.645225 8.191881 9.140037 3.878594 3.295103 2.150203 1.105343 5.510800 4.430892 5.954605 7.801642 7.255715 6.302669 7.287480 8.544981 9.511778 8.059544 8.799528 10.061107 9.529475 4.196038 0.000000 4.360971 5.220787 3.771336 2.621172 4.854449 5.267122 5.151630 6.270588 7.582132 6.539946 8.789095 7.905935 9.003527 3.894285 3.288030 2.144339 1.105471 4.967470 5.416115 6.170622 7.809346 7.655845 5.798541 6.776871 8.834080 9.714997 7.908522 8.318425 9.948393 9.269412 4.168277 1.780521 0.000000 4.959699 4.102055 2.197296 3.333167 5.913919 5.519998 5.577517 4.912872 6.268796 5.328798 7.357712 6.573148 7.657363 2.702871 2.728910 2.142217 1.100056 6.316570 5.742774 4.602873 6.695349 6.316164 4.622575 5.802872 7.264551 8.317936 6.424993 7.107328 8.543120 8.079569 3.815073 1.803959 1.806118 0.000000 3.076224 7.204871 6.973926 2.962610 2.133623 4.485895 3.786033 8.621702 9.538736 8.925263 10.993160 10.464971 11.261284 6.374698 5.037481 4.130427 4.627440 1.103956 4.836402 8.944969 9.323568 9.533523 8.467748 8.680954 11.359637 11.690458 10.820848 10.831811 12.336467 11.166078 5.037093 4.894902 4.118699 5.626664 0.000000 3.640952 8.501809 8.501643 4.186972 2.057055 4.681297 4.355204 9.974625 10.725849 10.399284 12.234208 11.948882 12.612886 7.792289 6.363207 5.536832 6.156686 1.099441 4.884715 10.335598 10.438302 10.610768 10.046649 10.096467 12.637625 12.832053 12.344408 12.365394 13.707695 12.461183 6.164585 6.236189 5.771467 7.206095 1.809064 0.000000 2.964260 7.312351 7.649405 3.746608 2.138989 4.404429 3.047050 8.766454 9.448731 9.085501 10.939094 10.627249 11.226513 6.799762 5.414292 4.901633 5.811462 1.104127 5.131505 9.275078 9.042425 9.437976 8.815239 8.654715 11.451971 11.504204 11.136462 10.994981 12.326588 10.974433 5.038395 6.176073 5.492838 6.737851 1.815530 1.808047 0.000000 3.045010 7.503317 7.489354 3.654710 2.677463 2.135173 4.448453 8.901583 9.418132 9.888866 10.912769 11.321053 11.757944 6.813938 5.496021 4.781851 5.457331 4.061040 1.102207 8.980363 9.411544 8.897215 9.726851 9.897228 11.070925 11.400893 11.487304 12.062387 12.797393 11.854227 5.357596 4.988351 5.799699 6.411843 4.513477 4.218781 4.790197 0.000000 3.039009 6.336985 5.996654 2.864262 3.383841 2.141481 4.497431 7.635417 8.278462 8.669969 9.705844 10.040934 10.562078 5.494819 4.357078 3.584723 4.060535 4.695813 1.103983 7.554031 8.448420 7.755888 8.451120 8.844835 9.737609 10.282547 10.082199 10.818494 11.559643 10.793698 4.504007 3.457064 4.626734 4.902391 4.782603 5.146469 5.433236 1.812424 0.000000 3.644601 6.944844 7.095432 4.205158 4.045644 2.052209 4.812738 8.216321 8.545859 9.408397 9.978346 10.725809 11.003887 6.415115 5.313306 4.912482 5.664440 5.518961 1.099501 8.210996 8.638845 7.861136 9.385989 9.516470 10.054776 10.378474 10.825589 11.582671 11.992331 11.177782 5.144173 5.149106 6.309154 6.411175 5.917291 5.866592 6.088481 1.813968 1.810257 0.000000 0.7211048 0.1187855 0.1148286 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= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 64007 LenC2= 10513 LenP2D= 32130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.78D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1260.50904496503 -1260.30021227465 0.208832690380 -1260.84525206468 -0.545039790027 -1261.01033544994 -0.165083385258 -1261.15706527574 -0.146729825808 -1261.16458352322 -0.007518247479 -1261.16622950576 -0.001645982540 -1261.16656590434 -0.000336398572 -1261.16658055888 -0.000014654546 -1261.16665462082 -0.000074061942 -1261.16665110291 0.000003517912 -1261.16665529066 -0.000004187752 -1261.16665531286 -0.000000022201 -1261.16665535044 -0.000000037579 -1261.16665535671 -0.000000006269 -1261.16665535684 -0.000000000126 -1261.16665535686 -0.000000000021 -1261.16665535688 -0.000000000021 -1261.16665536 18 1.257794835712e+03 -6.390348265562e+03 2.158141059723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.23574166e-01 -2.93392174e-02 -8.54199309e-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 15 8 8 8 8 8 8 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 0.007819435 -0.023832125 0.004643896 0.013879358 -0.024331495 -0.007806127 -0.028923699 0.050413573 0.001396532 0.008356986 0.068219559 0.014051216 0.035408451 0.041185125 0.014037274 -0.017139759 -0.031428424 -0.037377536 -0.040907492 -0.054113756 0.042326816 -0.036201941 0.002622518 0.000425433 0.009372325 -0.003833659 -0.004721934 -0.000537034 0.001912407 0.009088218 -0.002040779 -0.000158976 -0.000434176 -0.002937889 -0.001181602 0.001370794 -0.004996014 -0.000934460 0.001899264 0.053723191 -0.032191663 0.002781279 -0.018831523 -0.013629987 -0.012918127 -0.016889832 0.027960795 -0.000005522 0.022725640 0.005518008 0.007517129 0.016138353 -0.023795895 0.000699246 0.010791564 0.013449949 -0.028016079 -0.004638864 0.007853667 -0.001313602 0.003781654 -0.004264585 0.004818726 0.001511937 0.000958466 -0.006897889 0.003605443 0.006415384 -0.001679885 0.002832314 -0.007781610 0.000606396 -0.004449076 0.005744645 -0.003915425 -0.002673599 -0.005462858 -0.003542691 -0.003785090 0.006523565 -0.002764180 -0.000429660 0.001966031 0.006789840 -0.007334960 -0.000804901 0.002180361 0.002985680 -0.006256989 0.003798008 -0.000565760 -0.007013808 0.000006373 0.007091438 -0.000074192 0.002300810 -0.007107264 0.000718872 -0.001811195 -0.007511599 0.000863146 -0.002146240 -0.001207597 -0.008012657 0.003698190 0.003461363 0.004319724 0.001786836 0.000310918 -0.005822250 -0.008292787 0.008949822 0.003016150 0.001692998 -0.001264779 0.009052398 -0.000703900 -0.002371664 -0.003788092 -0.003568340 0.068219559 0.016614724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1261.22940413866 -1261.22941807968 -0.000013941027 -1261.22941716320 0.000000916481 -1261.22941819066 -0.000001027456 -1261.22941820804 -0.000000017385 -1261.22941821315 -0.000000005106 -1261.22941821407 -0.000000000917 -1261.22941821413 -0.000000000063 -1261.22941821415 -0.000000000023 -1261.22941821 9 1.255766160637e+03 -6.229745443360e+03 2.079628104187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 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 -76.536482 -18.822790 -18.813501 -18.813426 -18.790205 -18.768223 -18.746658 -10.021356 -9.997184 -9.966608 -9.964022 -9.946761 -9.911073 -9.899162 -9.891316 -9.890296 -9.888943 -9.888315 -9.886984 -6.505220 -4.721762 -4.721336 -4.721052 -1.006892 -0.990780 -0.963522 -0.950494 -0.914248 -0.902459 -0.752273 -0.734418 -0.682625 -0.671462 -0.667163 -0.651439 -0.648083 -0.589194 -0.566731 -0.546486 -0.519594 -0.501066 -0.493761 -0.478797 -0.453939 -0.448106 -0.430957 -0.423545 -0.420163 -0.417234 -0.405705 -0.402701 -0.395969 -0.393481 -0.389220 -0.384727 -0.373989 -0.370439 -0.353651 -0.348281 -0.342613 -0.337538 -0.331675 -0.327325 -0.318961 -0.317884 -0.305014 -0.297370 -0.287017 -0.281879 -0.274996 -0.270018 -0.267729 -0.266134 -0.265703 -0.255950 -0.237654 -0.223632 -0.216928 -0.081935 -0.074557 -0.005495 -0.002839 0.031711 0.048809 0.061266 0.070739 0.076741 0.096441 0.098952 0.105063 0.109470 0.113956 0.115532 0.118897 0.125737 0.131175 0.132285 0.146936 0.153237 0.159288 0.162285 0.165619 0.167202 0.173000 0.177882 0.179597 0.182754 0.189073 0.192319 0.194187 0.200940 0.206859 0.215202 0.216491 0.223007 0.225034 0.226212 0.229865 0.231194 0.242614 0.244124 0.248635 0.259085 0.268437 0.286708 0.288661 0.295124 0.303238 0.306026 0.311992 0.314991 0.322767 0.330070 0.335615 0.349730 0.359325 0.367649 0.375934 0.389473 0.394587 0.410544 0.418475 0.425049 0.432255 0.445015 0.455110 0.467898 0.476045 0.479493 0.484598 0.496151 0.509885 0.523113 0.532932 0.537382 0.560506 0.566112 0.588508 0.614228 0.633845 0.648996 0.683946 0.696386 0.705087 0.714778 0.722163 0.739204 0.753338 0.773118 0.800713 0.817537 0.843558 0.848365 0.852955 0.857562 0.866525 0.875952 0.877928 0.908616 0.920034 0.948861 0.959257 0.965184 0.971918 0.985469 0.994952 1.018449 1.020136 1.031235 1.041818 1.050568 1.058485 1.071598 1.076187 1.090758 1.112253 1.114179 1.119156 1.130001 1.151315 1.177427 1.180667 1.196728 1.213615 1.230389 1.253765 1.262199 1.318731 1.390406 1.397285 1.445536 1.479730 1.529976 1.601128 1.697594 1.760580 1.820194 4.627760 4.662109 4.697065 6.210720 22.315506 22.467853 22.472119 22.494145 22.513591 22.579068 22.605118 22.626343 22.659380 22.669514 22.687703 22.704697 41.414909 41.453349 41.475962 41.540275 41.551847 41.578664 166.564574 106.133435 29.116475 29.117485 29.117854 29.115271 29.118378 29.117209 15.957319 15.959252 15.959360 15.959017 15.959579 15.952785 15.954730 15.958560 15.958481 15.956909 15.958523 15.956967 15.609937 14.677231 14.676661 14.674166 2.480655 2.470453 2.665402 2.693662 2.792363 2.851138 1.399833 1.736341 1.661378 1.711115 1.410704 1.530263 1.682010 1.882661 1.836165 1.388867 1.806769 1.789440 1.145993 1.773251 1.684893 1.450042 1.621197 1.074718 1.212883 1.211294 1.280428 1.251099 1.858337 1.156052 1.588929 1.718554 1.352944 1.422773 1.308794 1.844173 1.400715 1.473570 1.372748 1.750972 1.910847 1.858416 2.147748 1.123508 1.610539 2.130659 1.407724 1.481843 2.213102 1.529414 2.166272 2.325755 2.140300 1.699085 2.428704 3.160649 2.291992 2.626199 2.752467 2.107092 2.279672 2.112246 2.110815 2.053791 1.198104 1.498318 1.152280 1.133627 1.241493 1.140216 1.147905 1.644361 1.225236 1.556451 1.059996 1.441754 1.113691 1.190907 1.257594 1.298887 1.421510 1.088929 1.447796 1.654701 1.536538 1.432197 1.270688 1.661811 1.673982 1.306598 1.243850 1.229874 1.439505 1.456466 1.109882 1.430988 1.346723 1.344777 1.529185 1.485094 1.605604 1.760509 1.595049 1.945996 1.492249 1.769096 1.590260 1.680845 1.689378 1.423914 1.542807 2.033685 1.470552 1.826739 1.531085 1.595779 2.071085 1.917739 1.641848 2.301179 2.511170 2.889960 2.697098 2.198116 2.275806 2.386170 2.290602 2.384838 2.355497 2.282771 2.244500 2.210634 3.023190 2.282557 2.239228 2.581472 2.460765 2.283164 2.018705 1.765315 2.340787 2.172931 2.719294 2.564263 2.569865 2.744689 2.747094 2.791216 2.790843 2.782413 2.717195 2.892822 2.779974 2.873001 2.940370 2.846316 2.933314 2.973929 2.907821 2.973874 2.982070 2.900138 2.826130 2.890214 2.811592 2.884027 2.742972 2.918578 2.877215 2.638670 2.689453 2.661800 2.613771 2.608862 2.914007 2.732871 2.765455 2.874948 2.726561 2.785604 2.908371 2.826563 2.707338 3.034020 2.759936 2.935051 2.961139 2.916375 4.842764 4.979147 5.075634 5.116928 5.421033 5.335052 11.478104 11.466309 11.516975 25.431093 57.406848 57.419822 57.391498 57.390791 57.400068 57.411661 57.412192 57.391050 57.369832 57.378259 57.388743 57.393460 105.851567 105.848243 105.847961 105.846836 105.842825 105.839853 431.436349 1.255766160637D+03 PT10084.200S 2017-05-14T08:37:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P O O O O O O 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 1.395191 -0.255980 -0.216484 -0.530902 -0.501049 -0.491727 -0.563993 0.050007 -0.461373 -0.466092 -0.406473 -0.414046 -0.394242 0.190719 -0.468904 0.437601 -0.765832 -0.505935 -0.517499 0.215314 0.214043 0.215449 0.243747 0.216300 0.200254 0.210189 0.203046 0.207650 0.204603 0.198333 0.330844 0.239269 0.261628 0.256415 0.257139 0.248769 0.231632 0.238172 0.245200 0.249019 0.00000 -18.76822 -18.74666 -10.02136 -9.99718 -9.96661 -9.96402 -9.94676 -9.91107 -9.89916 -9.89132 -9.89030 -9.88894 -9.88831 -9.88698 -6.50522 -4.72176 -4.72134 -4.72105 -1.00689 -0.99078 -0.96352 -0.95049 -0.91425 -0.90246 -0.75227 -0.73442 -0.68263 -0.67146 -0.66716 -0.65144 -0.64808 -0.58919 -0.56673 -0.54649 -0.51959 -0.50107 -0.49376 -0.47880 -0.45394 -0.44811 -0.43096 -0.42354 -0.42016 -0.41723 -0.40570 -0.40270 -0.39597 -0.39348 -0.38922 -0.38473 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74229 1.22726 0.95474 1.02616 1.05223 0.22745 1.82928 1.82937 1.82906 0.16528 0.16530 0.16545 0.55523 0.55368 0.55003 0.23640 0.22765 0.25278 1.13242 0.85923 0.94855 0.92603 1.00026 1.16138 1.24773 0.20923 0.33503 0.46937 1.13251 0.85919 0.97210 0.85931 1.27684 1.06341 1.04153 0.42756 0.24607 0.39782 1.13241 0.85933 0.93858 0.95241 1.08693 1.07430 1.24724 0.34187 0.40060 0.50813 1.13243 0.85939 0.93892 0.95116 1.02839 1.31997 1.05349 0.36897 0.53258 0.33591 1.13245 0.85934 0.94274 0.95119 1.22995 1.18012 0.98679 0.46958 0.43442 0.30671 1.13276 0.85898 0.97120 1.01222 1.12453 1.03197 1.14783 0.45050 0.38555 0.46382 1.17449 0.81402 0.74682 0.55107 0.66419 0.94687 0.91979 -0.03626 0.09866 0.07125 1.17427 0.81420 0.72356 0.63453 0.86691 0.88757 0.91386 0.08093 0.14821 0.20226 1.17428 0.81421 0.72453 0.62669 0.87163 0.93279 0.86362 0.08974 0.22056 0.11664 1.17430 0.81427 0.72282 0.62533 0.85648 0.91926 0.87708 0.09358 0.20191 0.11113 1.17430 0.81426 0.72243 0.63195 0.85236 0.88956 0.91120 0.07922 0.15082 0.17420 1.17430 0.81429 0.72307 0.62724 0.90408 0.88821 0.86034 0.15985 0.15334 0.08270 1.17462 0.81392 0.80207 0.24720 0.89029 0.81893 0.73887 0.06085 0.05764 0.16183 1.17425 0.81408 0.74175 0.57206 0.87652 0.94983 0.83460 0.07480 0.15917 0.27245 1.17464 0.81401 0.78632 0.30321 0.77747 0.91269 0.76818 -0.02320 -0.13169 0.18561 1.17416 0.81430 0.72486 0.72578 0.97558 0.84825 0.92555 0.24259 0.13202 0.20446 1.17439 0.81439 0.75103 0.67840 0.94573 0.98222 0.69296 0.19216 0.18774 0.06212 1.17439 0.81434 0.75249 0.68117 0.89534 0.83669 0.88786 0.15001 0.12419 0.16076 0.51263 0.26080 0.51129 0.27930 0.51347 0.27275 0.51319 0.25117 0.51110 0.28533 0.51318 0.29139 0.51488 0.28006 0.51288 0.28877 0.51457 0.28132 0.51492 0.28400 0.51296 0.29532 0.50163 0.19777 0.50498 0.26058 0.50407 0.25663 0.49779 0.20144 0.51104 0.24560 0.51105 0.24258 0.50997 0.24187 0.51014 0.23508 0.51146 0.25165 0.51061 0.24326 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 P O O O O O O 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 1.410352 -0.289230 -0.276334 -0.541807 -0.521210 -0.493286 -0.579361 0.049097 -0.446310 -0.434695 -0.396163 -0.400297 -0.387421 0.233788 -0.469505 0.432772 -0.767545 -0.481135 -0.477239 0.226573 0.209409 0.213783 0.235635 0.203572 0.195427 0.205064 0.198353 0.204112 0.201075 0.191718 0.300605 0.234446 0.239304 0.300771 0.243354 0.246375 0.248155 0.254775 0.236894 0.246130 0.00000 9.27372167e-01 7.72581610e-01 -2.11117870e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3571 1.9637 -0.0537 3.0684 -88.3993 -131.9914 -112.1500 10.4956 1.4079 -4.1870 22.4476 -21.1445 -1.3031 10.4956 1.4079 -4.1870 22.0173 88.7552 21.6347 -31.1386 20.1777 29.7947 19.3952 29.8287 18.1126 -16.5437 -9360.1039 -1228.9727 -926.9369 42.6274 562.9925 203.6411 -99.1120 323.1711 -104.1895 -1958.1269 -1659.8510 -370.3621 -120.7566 172.3383 49.5083 0 -1261.2294182 6.545E-9 1.607E-5 16.6892266,-15.7203876,-0.968839,7.8032578,1.0467222,-3.1129366 C01 [X(C12H21O6P1)] 0.9273722 0.7725816 -0.0211118 @ 0.000004398 0.000088428 0.000018947 -0.000025472 -0.000010804 0.000016744 -0.000000718 0.000011584 -0.000000574 0.000032347 -0.000095953 -0.000034075 0.000000230 0.000001997 -0.000022260 0.000030195 0.000001739 0.000003851 -0.000027654 -0.000015713 0.000009908 0.000012675 -0.000006808 -0.000012353 -0.000000964 0.000002263 -0.000001568 0.000003255 -0.000001482 -0.000002161 -0.000001274 0.000003680 0.000001263 -0.000003845 0.000003237 0.000005461 0.000000417 0.000004968 -0.000000718 0.000026148 0.000012871 -0.000008741 -0.000009121 -0.000021056 0.000003962 -0.000031205 0.000023991 0.000010272 0.000031333 -0.000001154 0.000014778 -0.000014553 0.000002944 -0.000001733 -0.000016419 -0.000034203 0.000012692 -0.000001322 0.000003781 0.000000716 -0.000000281 0.000000143 0.000000143 0.000001244 0.000000862 -0.000000307 0.000002942 0.000005126 -0.000001883 -0.000002185 0.000004504 0.000002874 0.000001683 0.000001882 -0.000000807 -0.000000990 0.000000771 0.000000907 0.000000775 0.000005697 -0.000003487 -0.000001494 0.000005598 -0.000002051 -0.000001549 0.000003026 -0.000000254 0.000000392 0.000003152 0.000001726 0.000005293 0.000000657 0.000000579 -0.000010944 -0.000000574 -0.000006148 -0.000011986 -0.000004086 -0.000005125 -0.000005239 0.000010378 -0.000010976 0.000002905 -0.000003418 0.000003565 0.000002081 -0.000002069 0.000005818 0.000002275 -0.000003755 0.000002907 0.000001742 -0.000005477 -0.000000495 0.000007036 0.000003332 -0.000000728 -0.000002149 -0.000000058 -0.000000668 271.09856099999985 AuxInfo=1/0/N:17,18,19,13,11,12,9,10,15,16,8,14,3,7,5,6,2,4,1/E:(2,3)(5,6)(7,8)(15,16)/CRV:9.3,10.3,12.3,13.1,14.1,19.4/rA:40P4OO1OOOO1CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s8;s8;s9;s10;s11s12;s2s3;s14;s4s15;s16;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000046347 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H21O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.09856099999985 0 1 AuxInfo=1/0/N:17,18,19,13,11,12,9,10,15,16,8,14,3,7,5,6,2,4,1/E:(2,3)(5,6)(7,8)(15,16)/CRV:9.3,10.3,12.3,13.1,14.1,19.4/rA:40P4OO1OOOO1CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s8;s8;s9;s10;s11s12;s2s3;s14;s4s15;s16;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17805.inp" -scrdir="/scratch/" chk=000046347-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 000046347 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 31 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000060 0.102136 0.027197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.566086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.1217434673 240 552 240 78 78 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 40 40 40 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 0 271.09856099999985 AuxInfo=1/0/N:17,18,19,13,11,12,9,10,15,16,8,14,3,7,5,6,2,4,1/E:(2,3)(5,6)(7,8)(15,16)/CRV:9.3,10.3,12.3,13.1,14.1,19.4/rA:40P4OO1OOOO1CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s8;s8;s9;s10;s11s12;s2s3;s14;s4s15;s16;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.218862 0.000000 5.614926 2.339305 0.000000 1.768842 4.772962 4.446540 0.000000 1.714626 6.852092 6.988535 2.613317 0.000000 1.704475 5.608681 6.053920 2.757168 2.644360 0.000000 1.579914 4.761758 5.725858 2.860457 2.837603 2.762949 0.000000 6.714823 1.500134 2.775787 6.185689 8.344120 7.026699 6.232394 0.000000 7.311050 2.427012 4.192816 7.102841 9.006694 7.424273 6.663103 1.534513 0.000000 7.446514 2.490665 3.298712 6.818065 8.980331 8.043046 6.836733 1.539851 2.552312 0.000000 8.847055 3.816665 5.180395 8.556715 10.536783 8.945279 8.193579 2.529403 1.549725 2.986414 0.000000 8.959297 3.857158 4.485415 8.321121 10.514149 9.465005 8.335970 2.531938 2.986715 1.549843 2.553663 0.000000 9.441683 4.318889 5.489388 9.049322 11.076043 9.789385 8.690190 2.964905 2.559556 2.558214 1.548309 1.547813 0.000000 4.684113 1.401903 1.263189 3.819940 6.190685 5.158485 4.605184 2.473526 3.692468 3.214585 4.958778 4.612791 5.383133 0.000000 3.219134 2.338745 2.467870 2.445428 4.720666 3.849235 3.283825 3.741824 4.710219 4.459256 6.131590 5.940290 6.615328 1.474275 0.000000 2.848560 3.646598 3.029299 1.420110 4.005197 3.592321 3.478688 4.957762 6.021097 5.577464 7.399671 7.042362 7.850412 2.509734 1.368259 0.000000 4.096744 4.492176 3.021253 2.377529 4.891172 4.728670 4.908072 5.543572 6.798717 6.028383 8.021785 7.378497 8.383278 3.128411 2.586344 1.501829 0.000000 2.756990 7.431699 7.488790 3.271959 1.483767 4.058254 3.395034 8.899317 9.665112 9.304347 11.164952 10.854118 11.519887 6.745712 5.325188 4.569869 5.305304 0.000000 2.773214 6.607729 6.631139 3.249578 3.047683 1.487351 4.132801 7.961302 8.446240 9.027294 9.919300 10.417979 10.818045 5.952810 4.720829 4.140230 4.888764 4.497074 0.000000 7.064433 2.116892 2.433132 6.341875 8.660211 7.242015 6.811775 1.108067 2.193194 2.176714 2.839468 2.824752 3.399817 2.574255 3.976921 5.025874 5.365067 9.284924 7.999316 0.000000 7.110005 2.617807 4.735175 7.108322 8.790599 7.337940 6.246844 2.162422 1.107683 2.814111 2.189620 3.390987 2.841069 4.011886 4.796392 6.158738 7.106440 9.376605 8.500652 3.093524 0.000000 7.065406 2.663682 4.372788 6.951547 8.776819 6.931616 6.539451 2.174143 1.105651 3.505465 2.201216 3.989296 3.523510 3.810440 4.675706 5.945701 6.770903 9.587363 7.883432 2.507962 1.782304 0.000000 7.303839 2.761323 2.780240 6.450565 8.733242 8.019866 6.840087 2.177609 3.503156 1.104768 3.986145 2.197578 3.519590 2.984785 4.238032 5.159465 5.390845 8.963928 8.910587 2.478228 3.813396 4.332823 0.000000 7.255377 2.679343 3.945159 6.819076 8.765669 7.981400 6.438630 2.165352 2.810457 1.108106 3.385138 2.189392 2.835346 3.566871 4.546000 5.716848 6.356087 8.997255 9.095307 3.081228 2.617831 3.810637 1.789185 0.000000 9.210255 4.171765 5.102807 8.776249 10.890183 9.201207 8.727851 2.812130 2.185488 3.406170 1.109796 2.837976 2.181350 5.103408 6.374700 7.551439 8.011589 11.580706 10.039840 2.670839 3.101387 2.512610 4.226994 4.074447 0.000000 9.392877 4.606678 6.170429 9.273207 11.099401 9.390860 8.659238 3.487857 2.185190 3.987807 1.106550 3.515995 2.194780 5.836866 6.893002 8.197702 8.922242 11.776966 10.403690 3.846518 2.509662 2.538427 5.031658 4.205696 1.778393 0.000000 9.318719 4.206423 4.355471 8.531405 10.862871 9.725601 8.863781 2.810648 3.402950 2.184110 2.837527 1.109690 2.182257 4.747291 6.177803 7.180496 7.331679 11.263034 10.550515 2.650195 4.076286 4.227484 2.505672 3.100531 2.671188 3.849211 0.000000 9.573921 4.664780 5.157209 8.900082 11.063694 10.224938 8.889807 3.491553 3.989685 2.185438 3.516748 1.106554 2.195286 5.330678 6.601324 7.641617 7.917280 11.270835 11.205904 3.827658 4.214759 5.035652 2.535290 2.512579 3.848911 4.362524 1.778106 0.000000 10.531432 5.376249 6.371856 10.103014 12.167985 10.842726 9.795450 3.965355 3.519057 3.518586 2.191400 2.191716 1.107091 6.383905 7.664546 8.873463 9.327251 12.614131 11.839019 4.220676 3.853043 4.366162 4.362786 3.848414 2.497443 2.540989 2.500774 2.541860 0.000000 9.382213 4.503373 5.975671 9.143472 10.996725 9.823952 8.467076 3.386467 2.840966 2.838003 2.181561 2.180690 1.109599 5.680831 6.760999 8.040772 8.711739 11.369288 10.961240 4.085906 2.673334 3.853063 3.849013 2.664965 3.093428 2.502542 3.093806 2.503459 1.780847 0.000000 2.817215 2.415263 3.369920 2.706747 4.462055 3.459273 2.472561 3.915345 4.582061 4.680071 6.093525 6.167542 6.634443 2.178850 1.095267 2.146897 3.561404 5.116346 4.608121 4.376385 4.448755 4.502048 4.671780 4.554341 6.486728 6.721898 6.555263 6.837287 7.720576 6.631496 0.000000 4.296530 5.217350 3.723191 2.638144 4.923538 4.603694 5.375226 6.250046 7.424670 6.893721 8.645225 8.191881 9.140037 3.878594 3.295103 2.150203 1.105343 5.510800 4.430892 5.954605 7.801642 7.255715 6.302670 7.287480 8.544981 9.511778 8.059544 8.799529 10.061107 9.529475 4.196038 0.000000 4.360971 5.220788 3.771336 2.621171 4.854448 5.267122 5.151629 6.270588 7.582132 6.539946 8.789095 7.905936 9.003527 3.894285 3.288030 2.144340 1.105471 4.967470 5.416115 6.170622 7.809346 7.655845 5.798541 6.776871 8.834080 9.714997 7.908522 8.318426 9.948393 9.269412 4.168277 1.780521 0.000000 4.959699 4.102055 2.197296 3.333167 5.913919 5.519998 5.577517 4.912873 6.268796 5.328798 7.357712 6.573149 7.657363 2.702871 2.728910 2.142218 1.100056 6.316570 5.742773 4.602873 6.695349 6.316164 4.622576 5.802872 7.264551 8.317936 6.424993 7.107328 8.543120 8.079569 3.815073 1.803959 1.806119 0.000000 3.076223 7.204871 6.973925 2.962610 2.133623 4.485895 3.786032 8.621703 9.538736 8.925262 10.993160 10.464971 11.261284 6.374698 5.037480 4.130427 4.627440 1.103956 4.836402 8.944969 9.323568 9.533523 8.467748 8.680954 11.359637 11.690459 10.820848 10.831812 12.336467 11.166078 5.037094 4.894902 4.118699 5.626664 0.000000 3.640951 8.501809 8.501642 4.186971 2.057054 4.681297 4.355203 9.974625 10.725849 10.399283 12.234208 11.948882 12.612885 7.792288 6.363206 5.536831 6.156685 1.099440 4.884714 10.335597 10.438301 10.610768 10.046650 10.096467 12.637625 12.832053 12.344408 12.365394 13.707695 12.461183 6.164585 6.236188 5.771467 7.206095 1.809064 0.000000 2.964259 7.312351 7.649404 3.746608 2.138988 4.404429 3.047049 8.766454 9.448731 9.085500 10.939094 10.627249 11.226513 6.799762 5.414291 4.901632 5.811462 1.104127 5.131504 9.275078 9.042424 9.437975 8.815239 8.654715 11.451970 11.504204 11.136462 10.994981 12.326588 10.974433 5.038394 6.176072 5.492837 6.737850 1.815530 1.808047 0.000000 3.045010 7.503317 7.489353 3.654709 2.677464 2.135173 4.448453 8.901583 9.418132 9.888866 10.912769 11.321053 11.757944 6.813937 5.496021 4.781850 5.457331 4.061040 1.102207 8.980363 9.411544 8.897214 9.726851 9.897228 11.070924 11.400893 11.487304 12.062387 12.797393 11.854227 5.357596 4.988351 5.799699 6.411843 4.513477 4.218781 4.790197 0.000000 3.039010 6.336986 5.996654 2.864263 3.383841 2.141481 4.497431 7.635418 8.278462 8.669969 9.705844 10.040934 10.562078 5.494819 4.357079 3.584723 4.060535 4.695813 1.103983 7.554031 8.448421 7.755887 8.451121 8.844836 9.737609 10.282547 10.082199 10.818494 11.559644 10.793698 4.504007 3.457064 4.626734 4.902391 4.782603 5.146468 5.433235 1.812423 0.000000 3.644601 6.944845 7.095432 4.205158 4.045644 2.052209 4.812738 8.216321 8.545859 9.408397 9.978346 10.725809 11.003887 6.415115 5.313306 4.912481 5.664439 5.518961 1.099501 8.210996 8.638845 7.861136 9.385990 9.516470 10.054776 10.378475 10.825588 11.582671 11.992331 11.177782 5.144173 5.149106 6.309154 6.411175 5.917290 5.866591 6.088481 1.813967 1.810257 0.000000 C12H21O6P 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 0 271.09856099999985 AuxInfo=1/0/N:17,18,19,13,11,12,9,10,15,16,8,14,3,7,5,6,2,4,1/E:(2,3)(5,6)(7,8)(15,16)/CRV:9.3,10.3,12.3,13.1,14.1,19.4/rA:40P4OO1OOOO1CCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s8;s8;s9;s10;s11s12;s2s3;s14;s4s15;s16;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7211048 0.1187855 0.1148286 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= 64007 LenC2= 10513 LenP2D= 32130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.78D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1260.57754634109 -1259.79320150734 0.784344833754 -1260.53593075942 -0.742729252080 -1259.91750836985 0.618422389565 -1261.22312541789 -1.305617048039 -1261.22125184494 0.001873572950 -1261.22861983106 -0.007367986123 -1261.22934849830 -0.000728667238 -1261.22941997135 -0.000071473053 -1261.22943648926 -0.000016517903 -1261.22932647089 0.000110018368 -1261.22932155817 0.000004912718 -1261.22932735191 -0.000005793738 -1261.22932734429 0.000000007616 -1261.22932743876 -0.000000094465 -1261.22932745419 -0.000000015436 -1261.22932745505 -0.000000000860 -1261.22932745511 -0.000000000056 -1261.22932745511 0.000000000001 -1261.22932746 19 1.255766550307e+03 -6.229745919410e+03 2.079628298181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208135. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.30D+02 1.10D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.29D+02 2.31D+00. 120 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.35D-01 8.86D-02. 120 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.24D-04 1.97D-03. 71 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.43D-08 1.53D-05. 9 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.89D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 5.25D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 562 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.461 -9.793 158.153 -1.190 2.726 143.595 358.161 -31.106 296.638 -9.584 30.185 245.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2737.300S 2017-05-14T08:49:04.000+02:00 -76.53647 -18.82280 -18.81350 -18.81341 -18.79021 -18.76821 -18.74665 -10.02135 -9.99718 -9.96661 -9.96402 -9.94676 -9.91108 -9.89917 -9.89131 -9.89029 -9.88894 -9.88831 -9.88698 -6.50521 -4.72175 -4.72133 -4.72104 -1.00689 -0.99078 -0.96352 -0.95049 -0.91425 -0.90245 -0.75227 -0.73442 -0.68263 -0.67146 -0.66717 -0.65144 -0.64808 -0.58920 -0.56673 -0.54649 -0.51959 -0.50107 -0.49376 -0.47879 -0.45394 -0.44811 -0.43096 -0.42354 -0.42016 -0.41723 -0.40570 -0.40270 -0.39597 -0.39348 -0.38922 -0.38473 -0.37399 -0.37044 -0.35365 -0.34828 -0.34261 -0.33754 -0.33168 -0.32733 -0.31896 -0.31788 -0.30501 -0.29737 -0.28702 -0.28188 -0.27500 -0.27002 -0.26772 -0.26613 -0.26569 -0.25594 -0.23766 -0.22364 -0.21692 -0.08194 -0.07455 -0.00547 -0.00285 0.03169 0.04880 0.06127 0.07077 0.07672 0.09643 0.09896 0.10506 0.10947 0.11396 0.11554 0.11891 0.12573 0.13117 0.13228 0.14694 0.15323 0.15927 0.16229 0.16560 0.16720 0.17300 0.17787 0.17960 0.18276 0.18907 0.19232 0.19419 0.20094 0.20685 0.21520 0.21648 0.22300 0.22504 0.22621 0.22986 0.23119 0.24260 0.24411 0.24863 0.25908 0.26843 0.28670 0.28864 0.29513 0.30323 0.30603 0.31199 0.31496 0.32276 0.33005 0.33555 0.34976 0.35934 0.36764 0.37596 0.38950 0.39456 0.41058 0.41848 0.42502 0.43227 0.44501 0.45512 0.46788 0.47611 0.47954 0.48458 0.49613 0.50986 0.52307 0.53291 0.53743 0.56053 0.56616 0.58854 0.61419 0.63382 0.64904 0.68395 0.69640 0.70510 0.71479 0.72218 0.73920 0.75334 0.77312 0.80070 0.81758 0.84358 0.84836 0.85297 0.85756 0.86648 0.87592 0.87793 0.90861 0.92003 0.94884 0.95925 0.96518 0.97192 0.98548 0.99494 1.01846 1.02015 1.03125 1.04182 1.05057 1.05850 1.07160 1.07620 1.09076 1.11226 1.11418 1.11915 1.12998 1.15131 1.17744 1.18067 1.19675 1.21362 1.23039 1.25378 1.26222 1.31873 1.39032 1.39727 1.44553 1.47973 1.53000 1.60106 1.69759 1.76055 1.82018 4.62778 4.66213 4.69707 6.21073 22.31551 22.46786 22.47212 22.49415 22.51360 22.57908 22.60512 22.62635 22.65938 22.66952 22.68770 22.70469 41.41492 41.45335 41.47597 41.54028 41.55185 41.57866 166.56458 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 P O O O O O O 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 1.410245 -0.289236 -0.276351 -0.541795 -0.521138 -0.493117 -0.579479 0.049120 -0.446038 -0.434825 -0.396392 -0.400076 -0.387324 0.233863 -0.469817 0.432925 -0.767466 -0.481135 -0.477348 0.226526 0.209322 0.213756 0.235662 0.203562 0.195442 0.205085 0.198268 0.204082 0.201064 0.191664 0.300768 0.234432 0.239284 0.300743 0.243331 0.246390 0.248140 0.254808 0.236926 0.246129 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 P O O O O O O C C C C C C C C C C C C 1.410245 -0.289236 -0.276351 -0.541795 -0.521138 -0.493117 -0.579479 0.275646 -0.022961 0.004399 0.004135 0.002274 0.005404 0.233863 -0.169048 0.432925 0.006993 0.256726 0.260516 0.00000 -9.05099927e-01 7.33665709e-01 3.16015600e-01 2.45460880e+02 -9.79285310e+00 1.58153224e+02 -1.18961598e+00 2.72625814e+00 1.43595363e+02 -29.1116 -5.3055 -2.1846 -0.0015 -0.0010 0.0010 6.5361 17.6684 34.0428 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.2915 14.4171 33.9448 35.0313 47.5444 59.2983 73.4657 86.8575 88.6088 102.1255 119.1095 136.9086 139.1778 156.9076 181.6053 195.5898 207.8583 216.6502 250.0461 253.8168 276.5578 291.6813 326.8931 345.4955 346.5877 388.8029 421.4787 429.2010 444.3330 462.5580 473.3509 501.7196 549.3542 599.7024 658.0639 692.6182 705.5452 726.7220 785.6967 788.1365 840.0994 855.6282 880.7207 887.6956 895.5935 904.7610 922.5264 961.3942 965.8599 979.2344 999.6495 1021.8318 1044.8355 1051.9308 1052.3532 1067.6673 1081.8418 1106.3290 1110.0607 1112.5360 1114.6677 1129.1032 1133.5972 1151.9526 1197.8699 1202.6659 1241.3906 1253.0889 1258.4502 1301.4007 1308.6357 1331.5169 1335.9397 1337.8005 1347.3511 1357.4431 1370.5078 1398.3437 1424.3629 1426.3379 1445.9865 1457.7350 1461.5371 1461.6697 1464.3927 1465.7562 1469.4496 1470.6330 1471.1815 1472.9806 1479.3466 1597.9016 1647.2010 2969.7641 2970.3750 2971.7859 2986.9289 2987.6634 2989.7865 2992.0238 2998.8882 3006.5298 3032.9143 3035.2295 3043.8536 3056.7822 3065.4478 3069.8040 3097.5044 3108.5242 3120.3782 3137.1123 3141.3182 3149.8627 3.2945 4.2409 4.4443 3.6631 4.1700 4.1595 3.7343 3.6430 3.4676 1.1087 1.2048 1.3327 1.9467 4.4818 4.4296 5.6827 3.5163 2.1469 4.3693 5.3257 6.9021 5.0007 1.9699 6.7713 5.1949 5.9617 5.4729 3.1768 2.9073 2.6577 4.7261 2.6881 2.8798 5.9395 7.8867 5.8823 10.7780 7.4471 1.8379 1.7372 2.3749 4.1682 1.8465 1.4761 1.6121 3.6247 1.7452 9.7852 8.3804 6.4305 2.7445 2.0474 1.7567 1.2322 1.3509 8.7425 1.3271 2.4622 2.6317 1.2376 1.2698 1.2777 1.3027 2.3154 1.5735 4.3071 1.3127 1.2787 1.3009 1.1935 1.3153 1.3630 1.4715 1.4629 1.5274 1.4398 1.4498 1.4477 1.1211 1.1232 1.0871 1.0520 1.0501 1.0874 1.0889 1.0920 1.0824 1.0538 1.0532 1.0475 1.0959 9.3932 6.8306 1.0664 1.0612 1.0625 1.0364 1.0625 1.0649 1.0294 1.0289 1.0811 1.0957 1.0978 1.1009 1.1021 1.1025 1.0971 1.1063 1.1052 1.1000 1.1036 1.1052 1.0917 0.0008 0.0005 0.0030 0.0026 0.0056 0.0086 0.0119 0.0162 0.0160 0.0068 0.0101 0.0147 0.0222 0.0650 0.0861 0.1281 0.0895 0.0594 0.1610 0.2021 0.3110 0.2507 0.1240 0.4762 0.3677 0.5310 0.5728 0.3448 0.3382 0.3350 0.6239 0.3987 0.5121 1.2586 2.0123 1.6626 3.1611 2.3173 0.6685 0.6358 0.9876 1.7979 0.8439 0.6853 0.7619 1.7482 0.8751 5.3287 4.6062 3.6330 1.6159 1.2596 1.1299 0.8033 0.8814 5.8716 0.9151 1.7756 1.9107 0.9025 0.9295 0.9597 0.9863 1.8103 1.3302 3.6705 1.1919 1.1830 1.2138 1.1910 1.3271 1.4238 1.5473 1.5426 1.6337 1.5631 1.6044 1.6679 1.3401 1.3464 1.3392 1.3171 1.3216 1.3688 1.3757 1.3823 1.3770 1.3428 1.3430 1.3390 1.4130 14.1306 10.9194 5.5412 5.5167 5.5285 5.4481 5.5876 5.6083 5.4294 5.4517 5.7575 5.9385 5.9585 6.0098 6.0676 6.1042 6.0912 6.2536 6.2919 6.3101 6.3992 6.4258 6.3820 0.9477 1.0906 0.6976 4.1229 0.3489 6.1727 4.9343 0.4910 2.9706 0.0332 1.8514 1.1706 1.3655 1.3277 0.3131 1.5446 2.8096 0.6229 8.2945 1.7580 11.9339 28.9985 3.4520 20.6478 7.2497 50.1531 8.3787 4.8817 6.1179 19.7240 12.3179 1.9127 6.0738 13.8836 283.3470 10.2965 92.5384 63.1480 2.0218 1.0798 0.3419 102.9108 3.5268 44.3017 18.8895 26.0201 3.6608 397.6241 408.0005 95.5205 70.7567 118.6937 5.9187 1.0060 4.1560 65.6913 15.3857 332.2906 101.7612 1.0997 13.4079 1.3495 1.2734 0.7442 8.6287 130.1264 0.2522 2.2311 6.5429 0.6754 0.7958 0.4046 16.2802 1.2591 0.6622 61.3999 28.5277 63.2586 3.5245 1.6323 58.1521 10.1242 15.8104 3.5764 9.1308 8.6141 20.3811 13.5620 19.5446 19.0721 5.5228 187.7667 480.9745 34.5829 35.7232 36.0347 26.9261 7.6436 14.2243 42.1474 35.2605 26.1481 68.3696 64.0662 45.6511 28.0426 59.0466 12.0890 22.1267 25.9930 4.6101 13.8054 9.3283 5.0481 15 8 8 8 8 8 8 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 0.00 0.01 -0.03 0.00 0.02 0.02 0.00 0.04 -0.06 -0.01 -0.01 0.05 -0.01 0.01 0.02 0.04 -0.08 -0.07 -0.01 0.07 -0.09 0.00 0.04 -0.01 0.01 0.07 0.16 -0.01 -0.12 -0.11 0.01 0.10 0.14 -0.01 -0.09 -0.14 0.00 -0.06 0.04 0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 0.03 -0.01 0.00 0.04 -0.03 0.10 0.07 0.06 -0.13 -0.02 0.01 0.15 -0.10 0.00 -0.05 0.24 0.01 0.18 0.22 -0.02 -0.13 -0.24 -0.02 -0.24 -0.03 0.01 0.22 0.06 0.01 0.11 0.27 0.00 0.02 -0.23 -0.02 -0.21 -0.21 0.00 -0.03 0.02 -0.01 -0.18 0.12 0.00 0.01 0.02 0.00 -0.01 0.05 -0.03 0.00 0.05 -0.01 0.01 0.02 -0.05 0.11 0.14 -0.03 0.09 0.09 -0.03 0.17 0.02 0.05 -0.12 0.01 0.06 -0.15 0.03 0.08 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