Gaussian 09 GINC-KIMIK2103 CBGUSER 000158119 EM64L-G09RevD.01 2-Sep-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 363.0851699999998 0 1 AuxInfo=1/0/N:12,13,7,8,19,17,20,9,16,14,11,15,18,5,6,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41IOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s1s16;s17;s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3809.inp" -scrdir="/scratch/" chk=000158119.chk nprocshared=8 mem=21GB #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 000158119 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 41 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 18 10 14 10 5 6 7 8 6 9 21 10 22 23 24 25 26 27 28 11 29 12 13 30 31 32 33 34 35 15 36 37 16 17 18 38 19 39 20 20 40 41 2.0778 1.3634 1.4312 1.2236 1.4905 1.5006 1.4919 1.4925 1.491 1.4753 1.0857 1.4743 1.0869 1.0954 1.0957 1.0955 1.0954 1.0955 1.0958 1.3468 1.0893 1.5033 1.5025 1.0949 1.095 1.0951 1.0949 1.0949 1.0939 1.5006 1.0972 1.0972 1.3903 1.3906 1.3948 1.0875 1.3948 1.0865 1.3949 1.3949 1.086 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 2 2 3 9 9 12 11 11 11 30 30 31 11 11 11 33 33 34 2 2 2 15 15 36 14 14 16 15 15 18 15 15 19 1 1 16 17 17 20 18 18 19 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 8 7 8 8 9 21 9 21 21 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 3 6 6 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 115.4418 116.7778 120.3723 119.094 117.3018 113.4998 119.7447 118.0974 117.8927 117.8188 113.2069 120.4139 117.0794 118.2008 117.7768 113.5297 113.1828 110.3853 110.5479 106.9336 107.6859 107.8906 110.6186 113.2132 110.323 107.8598 107.7914 106.8121 127.7231 115.0236 117.2491 126.4171 109.5297 124.0532 121.1609 123.7861 115.053 110.2348 110.2536 112.37 108.5283 107.6591 107.6663 110.1652 110.1216 112.9167 108.4557 107.5398 107.4934 109.0484 109.7105 109.7256 110.2307 110.2264 107.8863 119.7457 119.625 120.6293 119.6876 119.7385 120.5737 119.6888 120.9343 119.3768 120.0288 119.9726 119.9986 119.9926 119.9961 120.0113 120.0032 121.2038 118.7931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 21 21 4 4 6 6 21 21 4 4 5 5 22 22 5 5 29 29 9 9 9 13 13 13 9 9 9 12 12 12 2 2 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 1 1 16 16 17 17 40 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 6 15 36 37 9 21 9 21 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 22 10 22 11 29 11 29 11 29 2 3 2 3 2 3 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 18 38 18 38 19 39 19 39 1 20 1 20 20 40 20 40 19 41 19 41 18 41 18 41 0.0013 179.9754 179.9945 59.1774 -59.1844 -143.1601 1.8807 1.2734 146.3142 1.1587 146.2487 -142.044 3.046 -26.9322 92.8798 -147.8267 41.7219 161.5339 -79.1727 -173.7567 -53.9447 65.3488 -79.4894 41.7023 161.3353 -148.7797 -27.588 92.045 66.0225 -172.7858 -53.1528 139.1796 -3.422 -2.3938 -144.9954 86.4066 -94.3743 156.5032 -24.2777 -60.2289 118.9902 85.7012 -94.3239 155.3453 -24.6798 -60.5355 119.4394 -179.9959 0.0178 0.8 -179.1862 120.1554 -120.0421 0.0677 -59.8572 59.9453 -179.9449 120.2988 -120.1163 0.0463 -59.6882 59.8966 -179.9407 -90.0676 90.0029 30.4305 -149.499 149.4182 -30.5113 -179.9364 0.1999 -0.0076 -179.8713 179.9379 -0.1908 0.009 179.8804 179.9749 0.0013 -0.1626 179.8639 -0.0042 179.9696 -179.8775 0.0962 -179.9701 0.0278 0.0035 -179.9987 -0.002 -180.0 -179.9758 0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 13041 NPrTT= 65088 LenC2= 11186 LenP2D= 35151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 8.71D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00109 0.00165 0.00410 0.00447 0.00720 0.00832 0.00897 0.01456 0.01627 0.01813 0.02049 0.02138 0.02155 0.02157 0.02160 0.02169 0.02174 0.02192 0.02195 0.02213 0.02279 0.02459 0.02744 0.02984 0.04348 0.04420 0.05157 0.05670 0.05790 0.05986 0.06002 0.06606 0.06677 0.06806 0.07103 0.07254 0.07356 0.08522 0.09640 0.11200 0.12279 0.13599 0.14632 0.15165 0.15787 0.15936 0.15975 0.15992 0.15998 0.16001 0.16002 0.16014 0.16030 0.16037 0.16045 0.16069 0.16088 0.16181 0.16225 0.16340 0.16945 0.17551 0.18997 0.21884 0.22098 0.22653 0.23094 0.23495 0.23562 0.24596 0.24675 0.25002 0.25057 0.25322 0.25820 0.27091 0.30037 0.31705 0.32195 0.32651 0.32771 0.33244 0.33936 0.33979 0.33993 0.34156 0.34173 0.34199 0.34201 0.34222 0.34248 0.34252 0.34280 0.34323 0.34408 0.34577 0.34991 0.35041 0.35118 0.35151 0.35201 0.35204 0.35273 0.35387 0.35787 0.38550 0.42460 0.42764 0.44725 0.46340 0.46542 0.47135 0.49987 0.50403 0.61820 0.92929 RFO step: Lambda=-5.29916381D-09. 1 2 0.00039502 0.00000009 0.00000008 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 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4.07697 2.66151 2.83923 2.37935 2.90471 2.95384 2.88621 2.88900 2.96797 2.80632 2.07159 2.79572 2.06651 2.08319 2.09077 2.09153 2.09090 2.08573 2.08951 2.58382 2.07873 2.87227 2.86918 2.09494 2.09488 2.08604 2.09433 2.09437 2.08152 2.85144 2.08688 2.08743 2.68011 2.67749 2.66490 2.06853 2.66669 2.07109 2.66751 2.67456 2.06962 2.06664 2.00577 2.05508 2.09095 2.08756 2.01568 1.98287 2.16369 1.97153 2.09598 1.94564 2.02479 2.13741 2.01703 2.06237 2.04367 1.98931 1.95291 1.91450 1.93279 1.89436 1.88580 1.88161 1.92478 1.96995 1.92225 1.88166 1.88461 1.87787 2.21248 2.02388 2.04683 2.13279 1.92583 2.22450 2.10460 2.17826 2.00033 1.93787 1.93740 1.95436 1.85870 1.88553 1.88628 1.92665 1.92999 1.98123 1.85801 1.87974 1.88321 1.87176 1.88646 1.88613 1.96394 1.96385 1.88877 2.09309 2.10753 2.08255 2.08891 2.08981 2.10445 2.10102 2.08670 2.09545 2.08054 2.08443 2.11822 2.10426 2.09888 2.08005 2.07141 2.10938 2.10240 0.00194 3.13312 -3.08427 1.07735 -0.96300 -2.47064 0.13494 0.06653 2.67211 -0.02923 2.53578 -2.49671 0.06830 -0.61351 1.48988 -2.71857 0.61704 2.72043 -1.48803 3.09635 -1.08344 0.99129 -1.43547 0.67027 2.76938 -2.65037 -0.54463 1.55448 1.12509 -3.05235 -0.95324 2.31766 -0.16674 -0.13619 -2.62059 2.63906 -0.50102 -2.37624 0.76687 0.04812 -3.09195 2.41609 -0.73660 -2.66120 0.46929 -0.15717 2.97333 -3.13131 0.00989 0.00875 -3.13323 2.10598 -2.11316 -0.00328 -1.03527 1.02878 3.13867 2.12164 -2.11007 0.00926 -1.02032 1.03115 -3.13270 -1.63495 1.50138 0.43723 -2.70962 2.57652 -0.57033 3.13218 -0.00330 -0.00423 -3.13971 -3.13192 0.00471 0.00444 3.14107 -3.13975 0.00251 -0.00432 3.13794 -0.00290 -3.14144 -3.13950 0.00514 3.14134 -0.00221 -0.00092 3.13872 0.00110 -3.13854 3.13967 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00016 0.00015 0.00036 0.00038 0.00038 0.00005 0.00003 0.00004 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00008 0.00009 0.00008 0.00006 0.00007 0.00006 0.00009 0.00010 0.00009 -0.00021 -0.00021 -0.00021 -0.00019 -0.00020 -0.00020 -0.00022 -0.00023 -0.00023 0.00008 0.00007 0.00001 0.00000 0.00002 0.00004 0.00001 0.00002 0.00006 0.00007 -0.00007 -0.00009 -0.00007 -0.00008 -0.00006 -0.00007 0.00001 0.00005 -0.00001 0.00003 0.00028 0.00029 0.00027 0.00025 0.00026 0.00024 0.00018 0.00018 0.00018 0.00021 0.00022 0.00021 -0.00026 -0.00027 -0.00029 -0.00029 -0.00025 -0.00026 -0.00003 0.00004 -0.00003 0.00005 -0.00003 0.00001 -0.00003 0.00000 0.00006 0.00005 -0.00002 -0.00003 0.00007 0.00000 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 0.00002 0.00001 0.00000 -0.00005 -0.00001 0.00002 0.00000 0.00013 -0.00002 0.00001 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -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 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00003 -0.00006 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00002 -0.00009 -0.00005 0.00002 0.00004 0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00007 -0.00006 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00010 0.00015 0.00006 0.00007 0.00008 0.00002 -0.00003 0.00013 0.00008 0.00008 -0.00006 0.00013 -0.00001 -0.00001 -0.00001 -0.00003 -0.00005 -0.00006 -0.00008 -0.00013 -0.00013 -0.00015 -0.00071 -0.00072 -0.00070 -0.00063 -0.00064 -0.00062 -0.00060 -0.00060 -0.00058 0.00013 -0.00008 0.00016 -0.00005 -0.00006 -0.00008 0.00000 -0.00003 -0.00001 -0.00004 -0.00021 -0.00017 -0.00025 -0.00020 -0.00005 0.00000 -0.00012 -0.00012 -0.00009 -0.00009 0.00070 0.00069 0.00068 0.00070 0.00069 0.00067 0.00037 0.00038 0.00035 0.00037 0.00038 0.00036 -0.00051 -0.00050 -0.00050 -0.00049 -0.00050 -0.00049 0.00000 0.00005 -0.00001 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00005 0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 4.07697 2.66147 2.83923 2.37937 2.90471 2.95397 2.88619 2.88900 2.96790 2.80631 2.07158 2.79571 2.06651 2.08319 2.09077 2.09153 2.09091 2.08573 2.08951 2.58382 2.07874 2.87228 2.86919 2.09493 2.09488 2.08604 2.09433 2.09436 2.08152 2.85145 2.08688 2.08744 2.68011 2.67749 2.66491 2.06853 2.66668 2.07109 2.66749 2.67457 2.06962 2.06664 2.00576 2.05510 2.09099 2.08759 2.01562 1.98287 2.16366 1.97156 2.09596 1.94567 2.02477 2.13732 2.01698 2.06239 2.04370 1.98937 1.95292 1.91449 1.93280 1.89435 1.88580 1.88160 1.92477 1.96996 1.92224 1.88165 1.88461 1.87788 2.21254 2.02386 2.04679 2.13278 1.92588 2.22447 2.10459 2.17832 2.00027 1.93786 1.93738 1.95436 1.85871 1.88555 1.88628 1.92666 1.92997 1.98126 1.85803 1.87974 1.88319 1.87177 1.88648 1.88611 1.96393 1.96387 1.88876 2.09308 2.10755 2.08254 2.08891 2.08982 2.10444 2.10102 2.08670 2.09545 2.08053 2.08444 2.11822 2.10426 2.09887 2.08005 2.07140 2.10939 2.10239 0.00204 3.13327 -3.08420 1.07742 -0.96292 -2.47062 0.13491 0.06666 2.67219 -0.02915 2.53573 -2.49659 0.06829 -0.61352 1.48987 -2.71860 0.61698 2.72037 -1.48811 3.09623 -1.08357 0.99114 -1.43618 0.66955 2.76868 -2.65100 -0.54527 1.55386 1.12450 -3.05295 -0.95382 2.31779 -0.16682 -0.13603 -2.62064 2.63900 -0.50111 -2.37624 0.76684 0.04811 -3.09200 2.41588 -0.73677 -2.66145 0.46909 -0.15722 2.97332 -3.13143 0.00978 0.00866 -3.13332 2.10668 -2.11246 -0.00260 -1.03457 1.02947 3.13934 2.12201 -2.10970 0.00961 -1.01995 1.03153 -3.13234 -1.63546 1.50088 0.43673 -2.71011 2.57602 -0.57082 3.13218 -0.00325 -0.00424 -3.13967 -3.13195 0.00469 0.00442 3.14106 -3.13971 0.00254 -0.00433 3.13791 -0.00285 -3.14144 -3.13947 0.00513 3.14132 -0.00223 -0.00093 3.13871 0.00107 -3.13857 3.13969 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001726 0.000395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624386e-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 R41 R42 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 18 10 14 10 5 6 7 8 6 9 21 10 22 23 24 25 26 27 28 11 29 12 13 30 31 32 33 34 35 15 36 37 16 17 18 38 19 39 20 20 40 41 2.1574 1.4084 1.5025 1.2591 1.5371 1.5631 1.5273 1.5288 1.5706 1.485 1.0962 1.4794 1.0936 1.1024 1.1064 1.1068 1.1065 1.1037 1.1057 1.3673 1.1 1.5199 1.5183 1.1086 1.1086 1.1039 1.1083 1.1083 1.1015 1.5089 1.1043 1.1046 1.4183 1.4169 1.4102 1.0946 1.4112 1.096 1.4116 1.4153 1.0952 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 2 2 3 9 9 12 11 11 11 30 30 31 11 11 11 33 33 34 2 2 2 15 15 36 14 14 16 15 15 18 15 15 19 1 1 16 17 17 20 18 18 19 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 8 7 8 8 9 21 9 21 21 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 3 6 6 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 114.922 117.7475 119.8024 119.6084 115.49 113.6099 123.9705 112.9604 120.091 111.4772 116.0118 122.4646 115.5674 118.1649 117.0934 113.9788 111.8933 109.6926 110.7406 108.5387 108.0482 107.8083 110.2816 112.8697 110.1371 107.8112 107.9803 107.5938 126.7659 115.9596 117.2745 122.2 110.3422 127.4547 120.5846 124.8049 114.6105 111.0317 111.0049 111.9765 106.4956 108.033 108.0759 110.3891 110.5801 113.5162 106.4563 107.7014 107.9003 107.2442 108.0864 108.067 112.5254 112.5203 108.2184 119.9254 120.7528 119.3212 119.6856 119.737 120.5764 120.3798 119.5592 120.0604 119.2061 119.4289 121.3649 120.565 120.2567 119.1781 118.6829 120.8584 120.4586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 21 21 4 4 6 6 21 21 4 4 5 5 22 22 5 5 29 29 9 9 9 13 13 13 9 9 9 12 12 12 2 2 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 1 1 16 16 17 17 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 6 15 36 37 9 21 9 21 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 22 10 22 11 29 11 29 11 29 2 3 2 3 2 3 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 18 38 18 38 19 39 19 39 1 20 1 20 20 40 20 40 19 41 19 41 18 41 18 0.1111 179.5145 -176.7155 61.7276 -55.1756 -141.5574 7.7316 3.8118 153.1008 -1.6746 145.2897 -143.0511 3.9132 -35.1515 85.364 -155.7628 35.3535 155.8691 -85.2578 177.408 -62.0765 56.7967 -82.2466 38.4035 158.6737 -151.8552 -31.2051 89.065 64.4631 -174.8868 -54.6167 132.7919 -9.5535 -7.8033 -150.1488 151.2067 -28.7065 -136.1486 43.9382 2.7573 -177.1559 138.4319 -42.2042 -152.4757 26.8883 -9.005 170.359 -179.4109 0.5669 0.5013 -179.5209 120.6636 -121.0751 -0.1877 -59.3164 58.945 179.8323 121.5611 -120.8983 0.5305 -58.46 59.0806 -179.4906 -93.6757 86.0229 25.0516 -155.2498 147.6238 -32.6777 179.4606 -0.1891 -0.2423 -179.8919 -179.4457 0.2699 0.2547 179.9703 -179.8943 0.1438 -0.2476 179.7905 -0.1661 -179.9911 -179.8803 0.2947 179.9856 -0.1265 -0.0526 179.8352 0.063 -179.8253 179.8899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.89620 0.83621 0.90919 0.07217 -0.09101 -0.11715 1.17412 0.81412 0.73488 0.51996 0.85747 0.91102 0.93932 0.04784 0.09718 0.21221 1.17407 0.81407 0.73154 0.53994 0.88351 0.91120 0.93199 0.08624 0.10219 0.22120 1.17418 0.81424 0.72630 0.70408 0.92409 0.91701 0.90315 0.22202 0.19820 0.18649 1.17419 0.81424 0.72674 0.70843 0.92886 0.92099 0.89111 0.21790 0.21449 0.17283 1.17437 0.81395 0.75101 0.49907 0.90923 0.86080 0.85144 0.03949 0.20407 0.25206 1.17452 0.81381 0.80617 0.22606 0.85084 0.77930 0.85742 0.04519 0.15278 0.11139 1.17443 0.81405 0.75536 0.35828 0.91757 0.82679 0.82138 -0.04984 -0.01007 -0.01862 1.17419 0.81428 0.72736 0.71401 0.91101 0.92247 0.90982 0.20345 0.22247 0.19864 1.17417 0.81427 0.72528 0.72260 0.93431 0.90363 0.91077 0.25556 0.18579 0.19361 1.17427 0.81410 0.74218 0.68077 0.78545 0.96277 0.89776 0.03526 0.20396 0.13544 1.17433 0.81390 0.75965 0.35057 0.87641 0.89750 0.84395 -0.05839 -0.16815 0.00437 1.17435 0.81394 0.75541 0.52863 0.87614 0.90510 0.85686 0.07844 0.10015 0.22963 1.17435 0.81401 0.75474 0.53648 0.88405 0.91484 0.83601 0.12681 0.20996 0.15114 1.17445 0.81398 0.74502 0.67203 0.88753 0.81116 0.87063 0.13065 0.07095 0.19254 1.17438 0.81410 0.75855 0.49661 0.88241 0.89648 0.84559 0.07113 0.07523 0.20250 1.17437 0.81407 0.75779 0.50543 0.90283 0.88785 0.83810 0.19001 -0.02631 0.12426 0.51593 0.18739 0.51496 0.20843 0.51559 0.25671 0.51392 0.26668 0.51348 0.26350 0.51388 0.26752 0.51515 0.25531 0.51415 0.26417 0.52236 0.25921 0.51308 0.26966 0.51264 0.26808 0.51510 0.25281 0.51253 0.26337 0.51270 0.26776 0.51632 0.23184 0.51647 0.25661 0.51593 0.25263 0.51711 0.22639 0.51919 0.23313 0.51904 0.23936 0.51725 0.22867 0.2929 0.1348 -1.6953 1.7257 -125.3542 -132.7310 -135.1111 11.0678 1.6297 8.1498 5.7112 -1.6655 -4.0457 11.0678 1.6297 8.1498 242.7181 -131.1995 -18.9316 49.1323 -56.7990 -45.5587 56.4830 -42.1547 -14.4833 -5.1099 -13467.1910 -1828.0722 -781.4402 751.7627 394.6727 611.3033 -15.7043 123.5510 -34.1256 -2552.6315 -2384.7109 -455.2200 59.9066 14.9738 235.0184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.0851699999998 AuxInfo=1/0/N:12,13,7,8,19,17,20,9,16,14,11,15,18,5,6,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41IOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s1s16;s17;s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.209130 0.000000 8.056902 2.336425 0.000000 9.221114 3.738251 3.208977 0.000000 9.781291 3.774942 3.060472 1.537108 0.000000 8.220454 2.370864 2.457567 1.563105 1.570581 0.000000 9.479533 4.295247 3.135886 1.527319 2.623247 2.671149 0.000000 9.538270 4.679431 4.650161 1.528791 2.652503 2.614822 2.557388 0.000000 10.649088 4.757137 4.400089 2.668146 1.485042 2.647804 3.927536 3.129322 0.000000 7.477217 1.408413 1.259097 2.667323 2.617047 1.479429 3.113079 3.912383 3.835344 0.000000 11.741161 5.738731 5.168498 3.907978 2.550596 3.840144 4.977551 4.423439 1.367297 4.803510 0.000000 12.688672 6.915140 6.616385 5.137977 3.926642 5.073863 6.314259 5.313804 2.508893 6.135695 1.519939 0.000000 12.295553 6.126477 5.077282 4.575039 3.123331 4.476648 5.296978 5.428311 2.558245 5.069305 1.518306 2.556867 0.000000 5.620712 1.502457 2.728692 5.021612 5.022200 3.754060 5.273283 6.071165 6.073363 2.454459 6.924894 8.146223 7.078087 0.000000 4.441188 2.424529 4.207589 6.133368 6.166336 4.785145 6.540518 6.964612 7.044868 3.721766 7.910423 8.981761 8.198558 1.508919 0.000000 3.100380 3.298694 5.101933 6.728722 7.041984 5.547993 7.025406 7.382365 7.978454 4.586517 8.970718 10.034914 9.361085 2.534457 1.418253 0.000000 4.967941 3.236552 5.028788 6.917442 6.690688 5.433036 7.517887 7.723721 7.339456 4.500930 8.046589 8.968196 8.322929 2.543768 1.416868 2.446846 0.000000 2.157442 4.508731 6.457297 7.929908 8.219386 6.710608 8.330424 8.448395 9.029645 5.865922 10.004585 10.953975 10.469047 3.827364 2.445629 1.410203 2.810513 0.000000 4.434762 4.469049 6.404101 8.092909 7.925687 6.620259 8.750346 8.749356 8.476961 5.803983 9.193256 9.994812 9.560914 3.839637 2.453811 2.825124 1.411151 2.431762 0.000000 3.104805 5.006025 7.031640 8.559200 8.629832 7.197302 9.125526 9.091228 9.271449 6.400445 10.123306 10.953249 10.578100 4.356299 2.847419 2.460371 2.454732 1.411585 1.415316 0.000000 10.142486 4.008130 2.659364 2.208864 1.096236 2.220184 2.702225 3.548288 2.198859 2.689914 2.786819 4.295694 2.778643 5.012211 6.306532 7.267074 6.842030 8.516119 8.162025 8.930514 0.000000 7.855668 2.441425 3.346671 2.261538 2.286272 1.093551 3.559800 2.722736 2.836495 2.167841 4.064117 5.051801 4.957149 3.939953 4.657754 5.357312 5.166000 6.362032 6.206663 6.753360 3.132422 0.000000 9.423539 4.065841 2.386749 2.191702 2.768608 2.823703 1.102377 3.518131 4.201601 2.781467 5.088522 6.538640 5.117547 4.810336 6.203661 6.796746 7.174361 8.161194 8.479591 8.929900 2.439230 3.864003 0.000000 10.539204 5.371010 4.069665 2.166941 3.090129 3.557764 1.106386 2.827197 4.168881 4.141413 5.077076 6.340351 5.345885 6.354573 7.640250 8.128822 8.593408 9.430397 9.834110 10.225007 3.098025 4.403545 1.793013 0.000000 8.896138 4.367006 3.542626 2.180588 3.525983 3.151209 1.106789 2.802582 4.810191 3.434404 5.958702 7.247475 6.363338 5.257182 6.419988 6.683848 7.532128 7.964007 8.686984 8.891461 3.713939 3.878429 1.787800 1.788317 0.000000 10.605030 5.696955 5.374053 2.175810 3.105674 3.511792 2.855541 1.106459 3.370374 4.797489 4.485381 5.269295 5.459094 7.060735 8.023424 8.458750 8.778559 9.544674 9.830171 10.194101 3.878676 3.724517 3.866709 2.678478 3.207485 0.000000 9.488331 4.723062 5.086196 2.206116 2.845163 2.736708 3.525598 1.103723 2.876306 4.161150 4.166638 4.828346 5.389388 6.200111 6.928852 7.388511 7.523660 8.336797 8.458991 8.844534 3.898797 2.434918 4.374575 3.857717 3.803111 1.785932 0.000000 8.981298 4.765417 4.946724 2.173414 3.547343 3.112580 2.776681 1.105721 4.180716 4.187595 5.501554 6.390355 6.472395 6.079024 6.875546 7.081881 7.762310 8.111773 8.711442 8.881618 4.369433 3.139016 3.787615 3.138245 2.564671 1.789468 1.782863 0.000000 10.517835 4.993406 5.064641 2.893906 2.201258 2.910978 4.325628 2.817765 1.100017 4.281828 2.111401 2.665366 3.527685 6.418644 7.225394 8.047117 7.500217 8.999661 8.520213 9.231133 3.143967 2.725428 4.809397 4.575632 5.047258 3.092410 2.218681 3.828893 0.000000 13.699776 7.847440 7.330675 5.719639 4.579806 5.885011 6.753805 5.841781 3.244821 6.958681 2.179137 1.108595 2.832200 9.068941 9.979156 11.026684 10.011784 11.987254 11.069260 12.024425 4.836686 5.963346 6.994307 6.603916 7.727049 5.595735 5.460196 6.936055 3.445450 0.000000 12.856362 7.163825 6.974712 5.913389 4.586025 5.600022 7.107930 6.198273 3.246815 6.507098 2.178776 1.108563 2.828965 8.296151 9.043119 10.176362 8.861028 11.026029 9.835602 10.888311 4.862298 5.516599 7.223586 7.227967 8.042138 6.265355 5.654165 7.250180 3.444748 1.776455 0.000000 12.429854 6.936299 6.935657 5.105527 4.117062 5.067327 6.415516 4.985239 2.633212 6.278866 2.187365 1.103887 3.515742 8.266828 8.989114 9.944262 8.985005 10.790668 9.921869 10.796957 4.729011 4.845177 6.796275 6.471169 7.244351 4.958424 4.324528 6.008658 2.313651 1.790313 1.790773 0.000000 12.457305 6.380624 5.484991 5.414055 3.894857 5.046203 6.191156 6.297932 3.281604 5.478583 2.169331 2.815187 1.108271 7.215560 8.240919 9.491925 8.186575 10.529908 9.380813 10.499608 3.543434 5.425806 5.923764 6.343772 7.229069 6.428583 6.152573 7.323569 4.164104 3.179614 2.634308 3.827471 0.000000 13.322602 7.135131 5.923171 5.198731 3.884008 5.357475 5.775799 5.947334 3.280301 6.002415 2.171767 2.822879 1.108292 8.086314 9.253697 10.393956 9.416083 11.528920 10.664024 11.670532 3.501191 5.878236 5.634507 5.617317 6.871917 5.778464 5.976503 7.012275 4.167847 2.646346 3.184480 3.835380 1.775524 0.000000 11.756599 5.550065 4.191382 4.122556 2.731875 4.022047 4.612209 5.222290 2.740576 4.387194 2.202986 3.526068 1.101495 6.388827 7.622346 8.770324 7.867846 9.953526 9.176378 10.154199 2.045408 4.702711 4.260231 4.723259 5.680956 5.326989 5.366518 6.187375 3.828872 3.851158 3.844522 4.372963 1.784352 1.786628 0.000000 5.572912 2.122999 2.704778 5.085872 5.325087 4.077963 5.027317 6.160689 6.545552 2.722288 7.458799 8.767830 7.556195 1.104330 2.184744 2.691953 3.440350 4.084828 4.614661 4.885957 5.238034 4.429785 4.509445 6.097102 4.856006 7.106399 6.465098 6.042155 6.922652 9.627459 9.015135 8.902808 7.803106 8.496475 6.764824 0.000000 6.491643 2.122965 2.613401 5.339554 5.053881 4.043388 5.571351 6.544099 6.055230 2.673692 6.716000 7.957229 6.659659 1.104623 2.184908 3.411401 2.736636 4.588964 4.121158 4.891970 4.852057 4.355336 4.947431 6.592961 5.737263 7.466023 6.673218 6.707213 6.550651 8.855249 8.011088 8.212943 6.680254 7.665451 5.937228 1.789552 0.000000 3.162901 3.411957 4.951261 6.458207 6.980998 5.476880 6.564039 7.085943 8.046062 4.518519 9.119791 10.259862 9.509879 2.737379 2.179384 1.094618 3.439055 2.181126 3.919737 3.451384 7.192870 5.400087 6.365316 7.647238 6.084202 8.129218 7.229645 6.666053 8.122398 11.201564 10.509849 10.164041 9.756278 10.492957 8.852930 2.469777 3.723499 0.000000 6.063910 3.303070 4.813908 6.801328 6.336134 5.266755 7.468048 7.703751 6.880571 4.360962 7.431582 8.322157 7.603555 2.750625 2.177333 3.439335 1.095972 3.906483 2.177592 3.446511 6.407936 5.057421 7.060438 8.499255 7.641881 8.709142 7.472241 7.896366 7.131906 9.356522 8.123138 8.429597 7.361220 8.699120 7.189087 3.772545 2.546492 4.343712 0.000000 5.275143 5.275099 7.153114 8.814544 8.503806 7.296521 9.564477 9.458541 8.911757 6.552382 9.511843 10.197369 9.862759 4.720924 3.446967 3.920308 2.179050 3.422877 1.095194 2.171162 8.737558 6.832242 9.285978 10.628092 9.578714 10.522839 9.082671 9.498470 8.944864 11.283019 9.924552 10.132545 9.569928 10.969726 9.561442 5.572917 4.835433 5.014920 2.511983 0.000000 3.174988 6.061501 8.120734 9.553578 9.632907 8.198853 10.156253 10.004565 10.209520 7.462857 11.051160 11.806380 11.548688 5.449915 3.941035 3.452153 3.446365 2.184534 2.183653 1.093617 9.971277 7.688496 9.995301 11.252036 9.895134 11.110187 9.703558 9.764818 10.110167 12.891647 11.704728 11.603355 11.437331 12.646757 11.167267 5.959703 5.966285 4.356101 4.350526 2.503659 0.000000 0.4830549 0.0645327 0.0614408 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 232 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13041 NPrTT= 65088 LenC2= 11113 LenP2D= 34526. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.00D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -820.694800388748 -820.755939591542 -0.061139202794 -821.009701183537 -0.253761591995 -819.719983002976 1.289718180561 -820.986105146292 -1.266122143316 -821.136149655467 -0.150044509176 -821.137162012412 -0.001012356945 -821.137555802341 -0.000393789929 -821.137617697536 -0.000061895195 -821.137625167276 -0.000007469740 -821.137625422153 -0.000000254877 -821.137625455914 -0.000000033761 -821.137625463777 -0.000000007863 -821.137625464689 -0.000000000911 -821.137625464732 -0.000000000043 -821.137625464761 -0.000000000029 -821.137625465 16 8.104805613126e+02 -4.782808137517e+03 1.713040041547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919932. IVT= 199181 IEndB= 199181 NGot= 2818572288 MDV= 2378915627 LenX= 2378915627 LenY= 2378856137 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.15237344e-01 5.30470321e-02 -6.66995338e-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 53 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010064524 0.021201304 0.005089080 -0.002747881 0.009979348 -0.017780399 -0.005432107 -0.022636201 0.042999802 -0.007079749 0.025732603 -0.001254372 0.034689605 -0.015095834 0.004516330 -0.014102869 -0.020233717 -0.004207150 -0.008820813 0.009376906 0.009532623 0.001878615 0.006575460 -0.012264942 -0.000281821 -0.011078957 -0.006977879 0.022706556 0.014168634 -0.030036601 0.004758403 0.002282607 0.001130340 -0.002127629 -0.002396920 -0.000871397 -0.005008547 0.000350555 0.002090391 -0.026333366 -0.008064079 0.015416916 0.017496082 -0.007858394 0.006994789 0.000240604 0.012269348 0.007566750 -0.002768678 -0.010923097 -0.008159073 0.002965205 -0.005177430 -0.001433919 -0.001179868 -0.007273187 -0.005715467 -0.014401672 0.002249769 -0.009237088 -0.004980389 0.000522316 0.008369653 -0.000832188 -0.000174571 -0.006396078 -0.000830262 -0.004139179 0.005110467 0.003753538 0.005816006 0.000976529 -0.006876126 0.004438744 -0.000947809 0.005695202 0.004936908 -0.000119184 0.003286838 -0.003597686 -0.002697274 -0.005748330 0.004302699 -0.001727106 -0.000074205 -0.005949832 -0.006413731 0.006072340 0.005530506 -0.003974579 0.008466162 -0.001548353 0.002667010 -0.002563299 -0.004264375 -0.003256421 0.007713202 -0.000227367 0.004323800 0.005391882 0.006695339 -0.002537716 -0.005455116 0.001104317 0.002899507 0.002495861 0.000848298 0.006145027 0.001905037 -0.005732748 0.002024971 0.002162517 0.003008966 0.003518118 0.004032466 -0.005164680 0.000031512 -0.003605239 -0.002842719 -0.004155172 -0.004395436 0.002988692 -0.001240260 0.042999802 0.009823374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.166386355513 -821.166399045546 -0.000012690032 -821.166399045306 0.000000000240 -821.166399104182 -0.000000058876 -821.166399118866 -0.000000014684 -821.166399122095 -0.000000003229 -821.166399122301 -0.000000000206 -821.166399122300 0.000000000001 -821.166399122328 -0.000000000028 -821.166399122 9 8.089906087852e+02 -4.701649374613e+03 1.673462754615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919932. IVT= 199181 IEndB= 199181 NGot= 2818572288 MDV= 2378915627 LenX= 2378915627 LenY= 2378856137 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801382 -18.753989 -10.023046 -9.962912 -9.960924 -9.933671 -9.931581 -9.927945 -9.926975 -9.924979 -9.921687 -9.918531 -9.915800 -9.909965 -9.894833 -9.891610 -9.888481 -9.888462 -9.881757 -0.998853 -0.922180 -0.804240 -0.800565 -0.730297 -0.724416 -0.702617 -0.670814 -0.653243 -0.634521 -0.628346 -0.623091 -0.618979 -0.579300 -0.558318 -0.531951 -0.507528 -0.484084 -0.478423 -0.472003 -0.444284 -0.439578 -0.422700 -0.414829 -0.405796 -0.402501 -0.398814 -0.385914 -0.382511 -0.379917 -0.374150 -0.369511 -0.352346 -0.349590 -0.346780 -0.342006 -0.338213 -0.334055 -0.328610 -0.324458 -0.320069 -0.310280 -0.309253 -0.302572 -0.287459 -0.280021 -0.268418 -0.253124 -0.245806 -0.243759 -0.239068 -0.222620 -0.217274 -0.192851 -0.071186 -0.062794 -0.056591 -0.047604 -0.006284 0.037431 0.043130 0.049220 0.055036 0.081432 0.085580 0.089919 0.093344 0.097578 0.101322 0.106616 0.108852 0.116839 0.126918 0.127277 0.128850 0.134376 0.141935 0.144917 0.146559 0.152369 0.158301 0.161256 0.164480 0.175395 0.177990 0.185084 0.191269 0.193935 0.202892 0.205627 0.207559 0.210004 0.213472 0.225295 0.229599 0.234705 0.236725 0.240094 0.246919 0.249023 0.262579 0.268640 0.273968 0.282413 0.286236 0.290497 0.293615 0.300781 0.312834 0.326728 0.329994 0.332665 0.336626 0.337726 0.349840 0.352384 0.358214 0.361707 0.367339 0.371588 0.375442 0.384739 0.385332 0.394355 0.397412 0.404110 0.411667 0.421889 0.424562 0.428995 0.431859 0.443348 0.449930 0.461393 0.465026 0.472728 0.477578 0.484152 0.494435 0.505035 0.514315 0.526247 0.536930 0.549068 0.561979 0.581020 0.605506 0.609012 0.619414 0.623587 0.631864 0.644396 0.662589 0.671155 0.691451 0.723511 0.739378 0.754503 0.761839 0.780715 0.839751 0.846493 0.856057 0.865552 0.867508 0.872530 0.895240 0.917257 0.928557 0.934616 0.945643 0.962319 0.979308 0.983498 1.012996 1.014908 1.034964 1.040608 1.049951 1.054847 1.086011 1.086879 1.093170 1.098846 1.109475 1.118665 1.132744 1.147151 1.161139 1.170211 1.179951 1.201147 1.223423 1.231763 1.279941 1.292302 1.313236 1.323932 1.376955 1.403893 1.431409 1.460435 1.677339 1.779994 12.921081 22.293404 22.350627 22.441965 22.507459 22.528943 22.530457 22.595298 22.602992 22.634870 22.640957 22.645182 22.656811 22.660086 22.672088 22.674670 22.763983 22.770817 41.509747 41.574208 29.115704 29.117066 15.956891 15.957528 15.957802 15.954924 15.959255 15.955352 15.954177 15.955822 15.954910 15.954881 15.956079 15.957631 15.955242 15.956500 15.955291 15.957203 15.956209 2.472426 2.794297 1.460390 1.485168 1.464800 1.545486 1.464304 1.479788 1.527403 0.885533 1.407472 1.357664 1.435481 1.615303 1.416522 1.513857 1.518681 1.645102 1.174070 1.043273 1.247542 1.362039 1.292846 1.289216 1.433654 1.398217 1.542053 1.324439 0.927842 1.179917 1.126447 1.147187 1.176124 1.276236 1.081581 1.238637 1.004754 1.150302 1.401135 1.232280 1.260418 1.391631 1.245552 1.927728 1.349545 1.250612 0.929168 2.245663 1.291962 1.507592 0.574532 2.091054 1.091924 1.309989 1.263538 1.538213 1.469587 2.061851 1.625377 0.272049 0.610689 0.370215 1.593357 1.131668 1.083398 1.302993 1.356798 1.411408 1.276277 1.158048 1.186587 1.139685 1.176843 1.182454 1.005765 1.286573 1.076820 1.230191 1.108023 1.411143 1.351049 1.145413 1.508804 1.076940 1.369117 1.389658 1.110844 1.143852 1.154236 1.306522 1.096307 1.198883 1.188933 1.245134 1.736104 1.412504 1.192262 1.368457 1.433524 1.428938 1.568223 1.611283 1.295317 1.316038 1.358649 1.426067 1.431037 1.430748 1.400958 1.534023 1.291064 1.662326 1.594398 1.331283 1.556294 1.601870 1.776229 1.899407 2.255117 1.775410 2.088884 2.085907 2.150951 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.03626 0.95955 0.86763 0.90671 1.05828 0.54913 0.60587 0.84594 0.02130 0.02288 0.03320 1.13247 0.85918 0.95628 0.90521 1.00364 1.21766 1.17431 0.20487 0.42590 0.39442 1.13252 0.85917 0.97334 0.86123 1.26669 1.06618 1.04722 0.44809 0.39938 0.21844 1.17435 0.81410 0.73758 0.43216 0.85897 0.81998 0.89333 0.09870 -0.07577 -0.06493 1.17426 0.81407 0.73370 0.58292 0.81634 0.89080 0.93740 0.07482 0.10858 0.13641 1.17421 0.81411 0.72954 0.58477 0.83458 0.90558 0.92621 0.06217 0.13772 0.21643 1.17422 0.81429 0.72370 0.71871 0.92121 0.91875 0.88014 0.21575 0.21422 0.16653 1.17424 0.81429 0.72619 0.70939 0.92466 0.90037 0.88835 0.22824 0.19357 0.17625 1.17440 0.81402 0.75250 0.49360 0.85499 0.85662 0.89367 0.12220 0.13247 0.16814 1.17465 0.81389 0.80584 0.24891 0.81636 0.75350 0.86738 0.04553 0.14814 0.06388 1.17447 0.81405 0.75501 0.38826 0.84592 0.82984 0.86490 0.06179 0.06379 -0.15676 1.17423 0.81430 0.72524 0.72796 0.90842 0.92092 0.89079 0.21127 0.23593 0.18185 1.17421 0.81430 0.72371 0.72974 0.92322 0.91008 0.89371 0.23147 0.21518 0.17829 1.17439 0.81409 0.74291 0.70416 0.79705 0.94204 0.85932 0.07153 0.21479 0.10495 1.17439 0.81397 0.75865 0.38572 0.87231 0.89490 0.81953 -0.09123 -0.16822 0.05103 1.17440 0.81398 0.75611 0.54679 0.86943 0.91743 0.82522 0.01176 0.21144 0.19133 1.17440 0.81405 0.75445 0.55529 0.89383 0.90013 0.81485 0.17470 0.13127 0.16526 1.17456 0.81399 0.74811 0.66478 0.81711 0.84449 0.85492 0.11833 0.09017 0.19564 1.17442 0.81414 0.75817 0.51077 0.87327 0.90843 0.82127 0.01351 0.15753 0.17842 1.17441 0.81411 0.75813 0.52638 0.90364 0.87355 0.82932 0.13475 -0.02666 0.19409 0.51411 0.22768 0.51134 0.22200 0.50678 0.23103 0.50903 0.27787 0.50922 0.28225 0.50819 0.27064 0.51327 0.27354 0.50950 0.26739 0.51673 0.28676 0.50742 0.27500 0.50742 0.27479 0.51183 0.26019 0.50705 0.27175 0.50712 0.27258 0.51367 0.25019 0.51216 0.25689 0.51061 0.25567 0.51307 0.23296 0.51448 0.24408 0.51460 0.24968 0.51327 0.23411 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 I O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.093255 -0.273943 -0.272248 0.311523 -0.269307 -0.385313 -0.747527 -0.735549 -0.262600 0.261907 0.358717 -0.790902 -0.793918 -0.425237 0.488949 -0.317899 -0.378239 -0.322078 -0.209928 -0.181719 0.258210 0.266657 0.262191 0.213097 0.208527 0.221168 0.213186 0.223106 0.196504 0.217583 0.217788 0.227982 0.221198 0.220298 0.236139 0.230953 0.233720 0.253968 0.241438 0.235725 0.252618 0.00000 7.07174824e-01 -4.09675482e-01 -5.31553565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7975 -1.0413 -1.3511 2.4780 -131.6490 -123.6208 -138.2533 4.4860 -2.1313 3.2424 -0.4747 7.5536 -7.0789 4.4860 -2.1313 3.2424 341.5250 -88.2200 52.0886 69.7354 -54.0242 2.8520 82.4388 -30.3616 14.4200 -20.0112 -14420.6605 -1935.9333 -1173.0569 -267.0453 -288.0467 -105.7072 -77.9847 -473.8171 -116.9515 -2586.3205 -2561.5577 -512.6310 57.9177 -88.9300 -8.6551 0 -821.1663991 2.722E-9 5.099E-6 -0.3528975,5.6159005,-5.2630029,3.335238,-1.5845615,2.4106222 C01 [X(C17H21I1O2)] 0.7071748 -0.4096755 -0.5315536 @ 0.000002252 0.000005410 0.000001384 0.000008198 0.000002248 0.000007938 0.000002167 -0.000001637 0.000003780 0.000010680 0.000016933 0.000008586 0.000002625 -0.000018277 -0.000003419 -0.000002766 -0.000009887 -0.000012405 0.000004485 -0.000006611 -0.000002738 -0.000000590 -0.000002587 -0.000000740 -0.000013162 0.000007002 0.000015810 -0.000010822 -0.000000225 -0.000009968 -0.000004582 -0.000003656 -0.000001261 0.000003652 -0.000007441 -0.000003506 0.000014186 -0.000003412 0.000000339 -0.000000018 0.000004389 0.000001844 0.000001325 -0.000008717 -0.000004745 -0.000000178 0.000005824 0.000005057 -0.000001597 0.000009122 -0.000000881 -0.000004281 0.000002548 -0.000003950 -0.000002921 0.000002859 0.000001603 -0.000000776 0.000009333 0.000001415 -0.000002638 -0.000000128 -0.000004297 0.000000326 0.000001736 0.000000673 0.000002415 0.000000281 0.000000167 0.000001782 -0.000000359 0.000000119 0.000002366 -0.000001346 0.000002179 0.000000836 -0.000000337 0.000002363 0.000004978 0.000001547 0.000002832 0.000001130 -0.000002468 -0.000000344 0.000001160 0.000000046 -0.000000410 -0.000002909 -0.000006298 0.000002006 -0.000006289 -0.000001394 -0.000001478 0.000001087 -0.000000002 0.000000371 -0.000001819 -0.000004883 -0.000002316 -0.000006149 -0.000001418 -0.000000502 0.000001046 -0.000006349 -0.000001368 -0.000001319 0.000001314 -0.000001702 0.000000530 0.000001878 0.000001108 0.000000369 0.000002925 -0.000001046 -0.000002864 0.000002161 -0.000001447 -0.000001500 0.000004874 -0.000000670 -0.000000415 0.000005003 -0.000000382 363.0851699999998 AuxInfo=1/0/N:12,13,7,8,19,17,20,9,16,14,11,15,18,5,6,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41IOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s1s16;s17;s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000158119 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21IO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.0851699999998 0 1 AuxInfo=1/0/N:12,13,7,8,19,17,20,9,16,14,11,15,18,5,6,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41IOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s1s16;s17;s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6632.inp" -scrdir="/scratch/" chk=000158119-Freq.chk nprocshared=8 mem=21GB #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 000158119 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 41 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000193 0.000044 0.116787 0.026801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.186175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.0296241228 243 559 243 73 73 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 41 41 41 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 0 363.0851699999998 AuxInfo=1/0/N:12,13,7,8,19,17,20,9,16,14,11,15,18,5,6,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41IOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s1s16;s17;s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.209130 0.000000 8.056902 2.336425 0.000000 9.221114 3.738251 3.208977 0.000000 9.781291 3.774941 3.060471 1.537109 0.000000 8.220453 2.370863 2.457566 1.563106 1.570582 0.000000 9.479533 4.295247 3.135886 1.527319 2.623247 2.671150 0.000000 9.538270 4.679431 4.650161 1.528790 2.652503 2.614822 2.557387 0.000000 10.649088 4.757136 4.400089 2.668146 1.485042 2.647805 3.927536 3.129321 0.000000 7.477216 1.408413 1.259097 2.667323 2.617046 1.479428 3.113079 3.912383 3.835344 0.000000 11.741161 5.738730 5.168498 3.907978 2.550596 3.840144 4.977551 4.423439 1.367297 4.803510 0.000000 12.688671 6.915140 6.616385 5.137977 3.926642 5.073863 6.314259 5.313804 2.508893 6.135694 1.519939 0.000000 12.295553 6.126476 5.077282 4.575039 3.123331 4.476648 5.296978 5.428311 2.558245 5.069305 1.518306 2.556867 0.000000 5.620712 1.502457 2.728691 5.021613 5.022199 3.754059 5.273283 6.071165 6.073363 2.454458 6.924893 8.146222 7.078086 0.000000 4.441188 2.424530 4.207589 6.133369 6.166336 4.785145 6.540519 6.964613 7.044868 3.721766 7.910423 8.981761 8.198558 1.508919 0.000000 3.100379 3.298695 5.101933 6.728722 7.041984 5.547993 7.025406 7.382366 7.978454 4.586517 8.970718 10.034914 9.361086 2.534458 1.418253 0.000000 4.967941 3.236552 5.028788 6.917442 6.690688 5.433035 7.517887 7.723721 7.339456 4.500930 8.046589 8.968196 8.322929 2.543767 1.416867 2.446845 0.000000 2.157442 4.508732 6.457297 7.929909 8.219386 6.710607 8.330424 8.448395 9.029645 5.865922 10.004585 10.953975 10.469047 3.827364 2.445629 1.410203 2.810513 0.000000 4.434762 4.469050 6.404102 8.092910 7.925687 6.620259 8.750347 8.749356 8.476961 5.803984 9.193256 9.994812 9.560915 3.839638 2.453811 2.825125 1.411152 2.431762 0.000000 3.104805 5.006025 7.031640 8.559200 8.629831 7.197301 9.125526 9.091229 9.271448 6.400445 10.123305 10.953248 10.578100 4.356299 2.847419 2.460371 2.454732 1.411585 1.415316 0.000000 10.142486 4.008129 2.659363 2.208865 1.096236 2.220185 2.702225 3.548288 2.198860 2.689914 2.786819 4.295694 2.778643 5.012210 6.306533 7.267074 6.842030 8.516119 8.162025 8.930514 0.000000 7.855667 2.441424 3.346670 2.261539 2.286272 1.093552 3.559801 2.722737 2.836495 2.167841 4.064117 5.051801 4.957150 3.939952 4.657754 5.357312 5.166000 6.362031 6.206663 6.753359 3.132422 0.000000 9.423539 4.065841 2.386749 2.191702 2.768608 2.823703 1.102377 3.518132 4.201601 2.781467 5.088523 6.538640 5.117547 4.810335 6.203661 6.796746 7.174361 8.161194 8.479591 8.929900 2.439230 3.864003 0.000000 10.539204 5.371009 4.069665 2.166941 3.090130 3.557764 1.106386 2.827197 4.168881 4.141413 5.077077 6.340351 5.345885 6.354573 7.640250 8.128822 8.593408 9.430397 9.834111 10.225007 3.098025 4.403545 1.793012 0.000000 8.896138 4.367005 3.542625 2.180588 3.525983 3.151209 1.106789 2.802582 4.810191 3.434404 5.958702 7.247475 6.363338 5.257181 6.419988 6.683848 7.532127 7.964007 8.686984 8.891461 3.713939 3.878429 1.787800 1.788317 0.000000 10.605030 5.696954 5.374052 2.175809 3.105674 3.511792 2.855540 1.106458 3.370374 4.797488 4.485381 5.269295 5.459093 7.060734 8.023424 8.458750 8.778558 9.544674 9.830171 10.194100 3.878676 3.724517 3.866708 2.678477 3.207484 0.000000 9.488331 4.723061 5.086195 2.206115 2.845163 2.736708 3.525598 1.103723 2.876306 4.161150 4.166638 4.828347 5.389388 6.200110 6.928853 7.388511 7.523659 8.336796 8.458992 8.844534 3.898797 2.434918 4.374575 3.857717 3.803110 1.785932 0.000000 8.981297 4.765417 4.946724 2.173414 3.547343 3.112581 2.776681 1.105722 4.180716 4.187595 5.501554 6.390356 6.472396 6.079024 6.875546 7.081881 7.762310 8.111773 8.711442 8.881618 4.369433 3.139016 3.787615 3.138246 2.564671 1.789469 1.782863 0.000000 10.517834 4.993406 5.064640 2.893906 2.201258 2.910978 4.325628 2.817764 1.100017 4.281827 2.111401 2.665367 3.527685 6.418644 7.225394 8.047117 7.500217 8.999661 8.520213 9.231133 3.143967 2.725428 4.809398 4.575632 5.047258 3.092409 2.218681 3.828893 0.000000 13.699775 7.847439 7.330675 5.719638 4.579805 5.885011 6.753805 5.841780 3.244821 6.958681 2.179137 1.108595 2.832201 9.068940 9.979156 11.026684 10.011784 11.987253 11.069260 12.024424 4.836686 5.963346 6.994307 6.603916 7.727049 5.595735 5.460196 6.936055 3.445450 0.000000 12.856362 7.163825 6.974712 5.913389 4.586025 5.600023 7.107930 6.198274 3.246815 6.507098 2.178776 1.108564 2.828965 8.296151 9.043119 10.176363 8.861028 11.026029 9.835603 10.888311 4.862299 5.516600 7.223586 7.227968 8.042139 6.265355 5.654166 7.250181 3.444749 1.776455 0.000000 12.429854 6.936299 6.935657 5.105527 4.117062 5.067328 6.415517 4.985240 2.633212 6.278866 2.187365 1.103887 3.515742 8.266828 8.989115 9.944263 8.985006 10.790669 9.921869 10.796957 4.729011 4.845178 6.796275 6.471170 7.244351 4.958424 4.324528 6.008659 2.313652 1.790312 1.790773 0.000000 12.457305 6.380624 5.484990 5.414055 3.894857 5.046203 6.191156 6.297932 3.281603 5.478582 2.169331 2.815187 1.108271 7.215560 8.240919 9.491925 8.186575 10.529908 9.380813 10.499607 3.543434 5.425806 5.923764 6.343772 7.229069 6.428582 6.152573 7.323569 4.164104 3.179614 2.634308 3.827470 0.000000 13.322601 7.135130 5.923171 5.198731 3.884008 5.357475 5.775799 5.947334 3.280301 6.002415 2.171768 2.822879 1.108292 8.086314 9.253697 10.393956 9.416083 11.528919 10.664025 11.670532 3.501191 5.878237 5.634507 5.617317 6.871917 5.778464 5.976503 7.012276 4.167848 2.646347 3.184480 3.835380 1.775523 0.000000 11.756598 5.550065 4.191382 4.122556 2.731875 4.022048 4.612209 5.222290 2.740576 4.387194 2.202986 3.526068 1.101495 6.388827 7.622347 8.770324 7.867846 9.953526 9.176378 10.154198 2.045408 4.702712 4.260232 4.723259 5.680957 5.326989 5.366518 6.187376 3.828873 3.851158 3.844522 4.372963 1.784351 1.786628 0.000000 5.572912 2.122999 2.704778 5.085873 5.325087 4.077963 5.027317 6.160689 6.545552 2.722288 7.458799 8.767830 7.556196 1.104330 2.184744 2.691953 3.440350 4.084828 4.614662 4.885957 5.238034 4.429785 4.509445 6.097102 4.856006 7.106399 6.465097 6.042155 6.922652 9.627459 9.015136 8.902809 7.803106 8.496475 6.764824 0.000000 6.491643 2.122964 2.613401 5.339554 5.053880 4.043387 5.571351 6.544099 6.055229 2.673691 6.715999 7.957228 6.659659 1.104623 2.184907 3.411401 2.736636 4.588964 4.121159 4.891970 4.852056 4.355336 4.947431 6.592960 5.737263 7.466022 6.673218 6.707213 6.550651 8.855248 8.011087 8.212942 6.680253 7.665451 5.937228 1.789552 0.000000 3.162900 3.411957 4.951262 6.458208 6.980998 5.476880 6.564039 7.085944 8.046062 4.518520 9.119791 10.259862 9.509879 2.737380 2.179385 1.094618 3.439055 2.181126 3.919737 3.451384 7.192870 5.400087 6.365316 7.647238 6.084202 8.129218 7.229644 6.666053 8.122398 11.201564 10.509849 10.164041 9.756279 10.492958 8.852930 2.469777 3.723499 0.000000 6.063910 3.303071 4.813909 6.801329 6.336133 5.266755 7.468049 7.703751 6.880571 4.360962 7.431581 8.322156 7.603555 2.750625 2.177333 3.439335 1.095973 3.906483 2.177592 3.446511 6.407936 5.057420 7.060438 8.499255 7.641880 8.709141 7.472240 7.896366 7.131905 9.356522 8.123138 8.429597 7.361219 8.699120 7.189087 3.772546 2.546492 4.343713 0.000000 5.275142 5.275099 7.153113 8.814544 8.503805 7.296519 9.564477 9.458540 8.911757 6.552381 9.511842 10.197369 9.862759 4.720924 3.446966 3.920307 2.179050 3.422876 1.095193 2.171161 8.737557 6.832241 9.285977 10.628091 9.578713 10.522838 9.082671 9.498470 8.944863 11.283018 9.924552 10.132545 9.569928 10.969726 9.561441 5.572917 4.835433 5.014920 2.511983 0.000000 3.174988 6.061502 8.120734 9.553579 9.632907 8.198852 10.156254 10.004565 10.209520 7.462857 11.051160 11.806380 11.548688 5.449916 3.941036 3.452153 3.446365 2.184534 2.183653 1.093618 9.971277 7.688496 9.995301 11.252036 9.895134 11.110187 9.703558 9.764818 10.110167 12.891647 11.704728 11.603356 11.437331 12.646757 11.167267 5.959703 5.966285 4.356102 4.350526 2.503659 0.000000 C17H21IO2 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 0 363.0851699999998 AuxInfo=1/0/N:12,13,7,8,19,17,20,9,16,14,11,15,18,5,6,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41IOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s1s16;s17;s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4830549 0.0645328 0.0614408 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= 13041 NPrTT= 65088 LenC2= 11113 LenP2D= 34526. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.00D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -820.765338518419 -820.787513238580 -0.022174720161 -821.009058184443 -0.221544945863 -820.007689456255 1.001368728188 -821.069620419677 -1.061930963422 -821.163854482186 -0.094234062509 -821.165933791264 -0.002079309078 -821.166263817489 -0.000330026225 -821.166318095450 -0.000054277960 -821.166322200494 -0.000004105044 -821.166322679615 -0.000000479122 -821.166322718667 -0.000000039051 -821.166322728140 -0.000000009473 -821.166322729240 -0.000000001100 -821.166322729324 -0.000000000085 -821.166322729338 -0.000000000014 -821.166322729 16 8.089907823935e+02 -4.701649786388e+03 1.673463057143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446920336. IVT= 199585 IEndB= 199585 NGot= 2818572288 MDV= 2378915223 LenX= 2378915223 LenY= 2378855733 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571631 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446733018. 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.62D+02 7.38D+00. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 7.95D+01 3.22D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.86D-01 1.41D-01. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.32D-04 1.85D-03. 74 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.16D-08 4.26D-05. 4 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.98D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 7.42D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.001 -35.196 216.167 -14.618 -4.766 152.014 461.375 -77.935 385.467 -54.286 -12.862 269.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2551.700S Sat Sep 2 05:57:13 2017 -18.80138 -18.75398 -10.02304 -9.96291 -9.96092 -9.93366 -9.93159 -9.92794 -9.92697 -9.92497 -9.92167 -9.91854 -9.91581 -9.90995 -9.89482 -9.89161 -9.88848 -9.88846 -9.88176 -0.99885 -0.92218 -0.80424 -0.80056 -0.73029 -0.72442 -0.70262 -0.67081 -0.65324 -0.63452 -0.62834 -0.62309 -0.61898 -0.57930 -0.55831 -0.53195 -0.50753 -0.48408 -0.47843 -0.47199 -0.44428 -0.43958 -0.42270 -0.41483 -0.40580 -0.40250 -0.39881 -0.38591 -0.38251 -0.37992 -0.37416 -0.36951 -0.35234 -0.34959 -0.34678 -0.34200 -0.33821 -0.33405 -0.32861 -0.32446 -0.32007 -0.31028 -0.30925 -0.30257 -0.28746 -0.28002 -0.26842 -0.25312 -0.24580 -0.24376 -0.23906 -0.22262 -0.21727 -0.19284 -0.07119 -0.06279 -0.05659 -0.04760 -0.00628 0.03739 0.04308 0.04917 0.05502 0.08143 0.08558 0.08992 0.09335 0.09758 0.10132 0.10663 0.10886 0.11685 0.12693 0.12728 0.12886 0.13439 0.14194 0.14492 0.14656 0.15237 0.15831 0.16126 0.16449 0.17540 0.17800 0.18509 0.19126 0.19395 0.20289 0.20562 0.20756 0.21001 0.21347 0.22531 0.22961 0.23470 0.23675 0.24011 0.24692 0.24903 0.26259 0.26869 0.27400 0.28242 0.28627 0.29054 0.29366 0.30079 0.31281 0.32673 0.33000 0.33267 0.33663 0.33773 0.34984 0.35237 0.35823 0.36173 0.36736 0.37165 0.37549 0.38474 0.38534 0.39435 0.39743 0.40412 0.41167 0.42192 0.42459 0.42900 0.43186 0.44337 0.44993 0.46138 0.46503 0.47274 0.47758 0.48413 0.49445 0.50505 0.51433 0.52625 0.53693 0.54909 0.56200 0.58102 0.60550 0.60899 0.61943 0.62354 0.63189 0.64442 0.66261 0.67110 0.69147 0.72350 0.73939 0.75450 0.76187 0.78071 0.83975 0.84651 0.85607 0.86556 0.86751 0.87254 0.89524 0.91726 0.92855 0.93464 0.94564 0.96234 0.97931 0.98349 1.01301 1.01491 1.03496 1.04060 1.04996 1.05485 1.08602 1.08688 1.09319 1.09887 1.10948 1.11867 1.13275 1.14716 1.16114 1.17020 1.17996 1.20115 1.22341 1.23177 1.27993 1.29231 1.31326 1.32394 1.37696 1.40392 1.43142 1.46045 1.67735 1.78001 12.92107 22.29341 22.35063 22.44197 22.50747 22.52894 22.53046 22.59530 22.60299 22.63487 22.64096 22.64518 22.65681 22.66009 22.67208 22.67466 22.76399 22.77083 41.50975 41.57421 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 I O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.093308 -0.273997 -0.272228 0.311203 -0.269606 -0.385046 -0.747324 -0.735362 -0.262507 0.261901 0.358774 -0.790971 -0.793957 -0.425233 0.489110 -0.318007 -0.378240 -0.322196 -0.209937 -0.181708 0.258281 0.266623 0.262141 0.213078 0.208508 0.221139 0.213162 0.223075 0.196535 0.217593 0.217799 0.227984 0.221207 0.220307 0.236142 0.230990 0.233691 0.253964 0.241453 0.235744 0.252609 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I O O C C C C C C C C C C C C C C C C C 0.093308 -0.273997 -0.272228 0.311203 -0.011325 -0.118423 -0.063597 -0.077986 -0.065971 0.261901 0.358774 -0.127595 -0.116301 0.039448 0.489110 -0.064042 -0.136788 -0.322196 0.025807 0.070900 0.00000 -6.70552140e-01 4.97844515e-01 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417.7183 435.9426 458.4988 499.0355 511.1763 530.1475 574.4525 625.3807 645.2007 687.0667 717.2786 727.9396 786.1545 806.6851 819.8138 849.7425 858.8386 864.3697 885.8241 907.6997 922.4227 947.4949 950.8520 954.8808 964.5352 978.3108 982.9481 983.9621 992.1681 1011.2873 1036.5687 1053.4254 1061.7623 1076.0175 1082.1343 1100.2244 1111.9300 1125.4494 1165.6271 1182.3264 1186.5759 1196.7270 1221.8544 1242.4517 1287.3120 1296.9626 1323.7089 1343.4820 1371.3934 1372.1858 1387.9315 1390.5473 1400.1280 1402.2436 1412.3064 1420.1735 1455.1654 1462.6595 1463.0440 1467.0092 1471.0801 1471.2554 1472.5057 1476.5870 1483.0356 1489.7123 1571.1189 1602.4393 1614.3802 1685.3702 2956.9975 2965.5247 2974.3631 2978.6178 3013.9846 3027.7335 3032.4188 3058.2790 3066.5931 3076.8888 3078.2489 3082.0993 3092.7105 3096.1554 3097.1692 3121.8820 3133.7626 3151.2714 3151.9778 3154.6270 3172.7863 6.4679 5.3245 4.2000 3.5793 3.9345 4.6205 2.9935 1.1509 3.7698 3.6587 3.5026 3.8424 1.5021 1.2794 1.6184 3.1365 2.8275 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