Gaussian 09 GINC-KIMIK2026 CBGUSER 000050495 EM64L-G09RevD.01 16-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 240.17269999999985 0 1 AuxInfo=1/0/N:13,14,8,9,18,19,15,17,5,6,10,12,11,7,16,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCC3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s7;s4s7;s1s10;s8;s9;s10;s1s2s11;s12;s15;s17s18;s5;s5;s6;s6;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s17;s18;s4;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5542.inp" -scrdir="/scratch/" chk=000050495.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 000050495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 17 17 18 18 19 12 16 16 5 6 7 11 37 38 8 20 21 9 22 23 10 11 13 24 25 14 26 27 12 15 16 17 28 29 30 31 32 33 18 34 19 35 19 36 39 1.4038 1.3833 1.2277 1.4533 1.4534 1.3722 1.3705 1.0104 1.0124 1.5251 1.0972 1.0982 1.5251 1.097 1.0973 1.4786 1.3513 1.5224 1.0938 1.0954 1.5225 1.0949 1.0964 1.3935 1.4048 1.488 1.3979 1.0946 1.0947 1.0945 1.0947 1.0946 1.0945 1.4011 1.0872 1.3891 1.0861 1.3917 1.0865 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 11 11 37 3 3 3 8 8 20 3 3 3 9 9 22 3 3 10 5 5 5 13 13 24 6 6 6 14 14 26 7 7 12 4 4 7 1 1 10 8 8 8 28 28 29 9 9 9 31 31 32 10 10 18 1 1 2 12 12 19 15 15 19 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 16 6 7 7 37 38 38 8 20 21 20 21 21 9 22 23 22 23 23 10 11 11 13 24 25 24 25 25 14 26 27 26 27 27 12 15 15 7 16 16 10 17 17 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 2 11 11 19 35 35 19 36 36 18 39 39 121.8209 116.6797 121.1584 121.2026 120.0882 119.8298 119.8222 110.7363 110.1025 110.5212 110.2632 109.0314 106.0792 110.7273 110.8079 110.8189 109.1529 109.3946 105.8071 118.1921 122.4857 119.3221 112.8186 110.578 110.3104 108.0743 107.8859 106.9537 112.8123 110.779 109.8859 108.6316 108.019 106.4761 118.7359 124.438 116.8261 124.4695 113.9593 121.5711 121.1731 116.0986 122.7282 110.8906 110.8822 110.3383 108.332 108.1453 108.1543 110.8697 110.9114 110.3117 108.3485 108.1478 108.1541 121.2118 121.2546 117.531 120.79 117.3762 121.8337 119.3551 120.6758 119.9691 120.3629 119.7314 119.9056 119.5158 120.2727 120.2115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 16 16 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 37 37 38 38 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 11 11 3 3 10 10 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 15 15 7 7 12 12 4 4 7 7 1 1 10 10 10 10 34 34 12 12 35 35 15 15 36 36 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 12 12 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 17 2 11 8 20 21 8 20 21 9 22 23 9 22 23 10 11 10 11 7 16 7 16 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 12 15 12 15 4 16 4 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 17 1 17 18 34 18 34 1 2 1 2 19 35 19 35 19 36 19 36 18 39 18 39 17 39 17 39 0.1471 -179.7965 179.7968 -0.2713 73.5826 -48.6198 -165.4863 -117.4956 120.302 3.4355 -108.567 130.1626 13.0165 82.5164 -38.754 -155.9001 -89.9977 89.9492 78.4228 -101.6303 4.9122 -175.1302 179.047 -0.9954 178.1435 56.9791 -61.1251 -59.7481 179.0875 60.9833 56.3337 -64.8307 177.0651 178.1487 56.1226 -61.2537 -59.6088 178.3652 60.9888 55.7307 -66.2954 176.3282 179.7606 -0.2731 -0.188 179.7783 0.0672 -179.8873 -179.9865 0.059 -60.5029 59.8904 179.6967 62.0739 -177.5328 -57.7265 177.3913 -62.2154 57.5909 -60.8238 59.5958 179.4034 62.4037 -177.1766 -57.369 177.5169 -62.0634 57.7442 0.0896 -179.9705 -179.8792 0.0607 179.9785 0.5753 -0.0546 -179.4579 -179.7915 0.1396 0.1674 -179.9014 179.9125 -0.0683 -0.0302 179.989 0.0192 -179.8493 179.444 -0.4245 -0.0083 179.9745 179.9726 -0.0446 0.0134 -179.9694 179.8817 -0.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10858 LenP2D= 35086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00307 0.00358 0.00430 0.00469 0.00473 0.00667 0.01335 0.01523 0.01810 0.01864 0.01959 0.02025 0.02064 0.02089 0.02102 0.02132 0.02152 0.02175 0.02192 0.02218 0.02233 0.02693 0.03696 0.03722 0.04254 0.04592 0.04923 0.04933 0.05059 0.05541 0.05551 0.05562 0.05565 0.05579 0.05737 0.08201 0.08356 0.09752 0.09947 0.11931 0.12265 0.12995 0.13195 0.15157 0.15938 0.15985 0.15994 0.16000 0.16002 0.16008 0.16017 0.16029 0.16039 0.16113 0.16350 0.21719 0.21876 0.22000 0.22125 0.22313 0.22657 0.23042 0.23545 0.24615 0.24928 0.24977 0.25072 0.25485 0.27040 0.29467 0.29931 0.30143 0.30428 0.31284 0.32336 0.33790 0.33920 0.34057 0.34103 0.34128 0.34264 0.34284 0.34287 0.34292 0.34302 0.34312 0.34367 0.34472 0.34875 0.35126 0.35248 0.35294 0.35423 0.35939 0.38140 0.40482 0.41095 0.41977 0.43902 0.44333 0.45603 0.45684 0.45814 0.46029 0.47111 0.47320 0.50402 0.51344 0.54083 0.91662 RFO step: Lambda=-1.30321966D-07. 1 2 3 0.00246172 0.00000325 0.00000000 0.00000117 0.00000052 0.00000052 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.66518 2.67982 2.37053 2.81025 2.80366 2.71290 2.60751 1.92569 1.92503 2.91888 2.11149 2.09090 2.92767 2.09281 2.10214 2.75583 2.64617 2.91749 2.09461 2.09289 2.91809 2.09144 2.09275 2.69696 2.69843 2.78929 2.65939 2.09024 2.09098 2.08756 2.09163 2.09083 2.08773 2.65605 2.06754 2.66287 2.06733 2.68388 2.06962 2.06874 2.12495 2.06066 2.03540 2.06958 2.05907 2.07119 2.13399 1.99407 1.93482 1.87374 1.89271 1.90266 1.86106 1.98047 1.91147 1.91351 1.88464 1.90896 1.86082 2.15289 2.05324 2.07671 1.94726 1.90500 1.91680 1.92142 1.91031 1.86107 1.95444 1.91006 1.89077 1.92174 1.92182 1.86248 2.07763 2.16700 2.03822 2.14683 2.00412 2.13214 2.11314 2.02775 2.14209 1.94010 1.93943 1.94100 1.87884 1.88148 1.88024 1.94158 1.93982 1.94099 1.87917 1.87953 1.87989 2.11406 2.07671 2.09229 2.07550 2.04017 2.16698 2.07806 2.07535 2.12974 2.10249 2.08985 2.09083 2.09094 2.09207 2.10011 -0.01998 3.10069 -3.13966 0.03562 1.08606 -1.05872 -3.08509 -2.56369 1.57471 -0.45166 -1.81021 2.36580 0.32977 1.84961 -0.25756 -2.29358 -1.61331 1.50005 1.01744 -2.15240 0.12600 -3.00094 3.06454 -0.06240 3.12669 0.99936 -1.03512 -0.98902 -3.11635 1.13236 1.03075 -1.09658 -3.13105 -3.11943 1.02775 -0.99663 -0.99719 -3.13319 1.12561 1.02125 -1.11475 -3.13913 -3.11188 0.05870 0.05831 -3.05429 -0.00017 3.12571 3.11446 -0.04285 -1.05730 1.03484 3.12935 1.06052 -3.13053 -1.03602 3.10074 -1.09030 1.00421 -1.05281 1.04099 3.13532 1.07652 -3.11285 -1.01853 3.12551 -1.06387 1.03046 -0.02801 3.13590 3.08671 -0.03256 3.14133 0.01732 0.02813 -3.09588 3.12347 0.01751 -0.00360 -3.10955 -3.10787 0.02419 0.01242 -3.13870 -0.00433 -3.13967 3.11953 -0.01581 0.01302 -3.14115 -3.11873 0.01029 -0.01703 3.13720 3.11831 -0.01065 0.00004 -0.00006 0.00010 -0.00004 0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 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 -0.00004 0.00011 0.00004 -0.00009 -0.00010 -0.00049 0.00014 0.00000 0.00004 0.00009 -0.00002 -0.00002 0.00012 -0.00009 0.00005 0.00006 0.00002 -0.00003 0.00004 -0.00004 -0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00015 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00049 0.00041 0.00048 0.00022 -0.00025 -0.00033 0.00026 -0.00015 -0.00018 0.00014 -0.00006 -0.00003 -0.00006 -0.00020 0.00018 0.00000 0.00007 0.00001 -0.00016 0.00024 -0.00009 0.00003 0.00006 -0.00002 -0.00004 -0.00004 0.00000 0.00001 -0.00031 0.00010 0.00007 0.00006 0.00008 0.00006 -0.00008 0.00002 -0.00005 0.00002 0.00003 -0.00003 0.00006 -0.00003 -0.00002 -0.00012 -0.00002 0.00006 0.00005 0.00005 -0.00009 -0.00010 0.00007 -0.00003 0.00007 0.00008 0.00001 -0.00008 0.00007 -0.00006 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00035 -0.00041 0.00000 0.00031 -0.00086 -0.00113 -0.00090 0.00204 0.00178 0.00200 0.00194 0.00213 0.00213 -0.00100 -0.00081 -0.00081 -0.00353 -0.00380 -0.00060 -0.00087 0.00111 0.00110 -0.00085 -0.00086 0.00006 0.00005 0.00002 0.00015 0.00014 0.00012 0.00015 0.00015 0.00012 0.00086 0.00099 0.00101 0.00057 0.00069 0.00071 0.00062 0.00075 0.00077 0.00020 0.00035 0.00048 0.00062 -0.00027 -0.00026 -0.00053 -0.00052 -0.00003 -0.00005 -0.00007 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00051 0.00035 0.00043 0.00016 0.00000 0.00009 0.00033 0.00017 0.00025 -0.00005 0.00001 -0.00019 -0.00012 -0.00004 0.00006 0.00010 0.00020 0.00014 0.00047 0.00014 0.00046 0.00011 0.00007 0.00005 0.00000 0.00000 0.00002 -0.00011 -0.00008 0.00005 0.00004 0.00010 0.00009 -0.00008 -0.00007 -0.00010 -0.00009 0.00008 -0.00016 0.00008 -0.00008 0.00000 -0.00011 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00006 -0.00007 0.00000 0.00006 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00019 0.00027 -0.00012 -0.00001 -0.00010 -0.00011 -0.00012 -0.00001 0.00014 -0.00009 0.00010 0.00000 -0.00009 0.00012 -0.00022 0.00022 -0.00005 0.00005 -0.00013 0.00021 -0.00009 -0.00002 -0.00002 -0.00002 0.00004 0.00006 -0.00004 -0.00001 0.00012 -0.00025 0.00008 0.00005 0.00000 0.00007 -0.00008 0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00008 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00007 0.00009 0.00000 0.00008 -0.00008 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00016 -0.00012 -0.00026 -0.00011 -0.00114 -0.00091 -0.00099 -0.00050 -0.00028 -0.00035 0.00003 -0.00027 -0.00027 -0.00074 -0.00104 -0.00104 -0.00031 -0.00051 0.00042 0.00023 0.00043 0.00072 -0.00076 -0.00046 0.00044 0.00042 0.00049 0.00026 0.00024 0.00031 0.00027 0.00025 0.00032 0.00043 0.00025 0.00033 0.00068 0.00050 0.00057 0.00082 0.00064 0.00072 -0.00026 -0.00022 -0.00007 -0.00002 0.00030 -0.00002 0.00011 -0.00021 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00035 0.00037 0.00035 0.00055 0.00057 0.00056 0.00063 0.00065 0.00063 0.00025 0.00021 0.00021 0.00017 -0.00017 -0.00015 -0.00013 -0.00011 0.00000 0.00016 0.00030 0.00046 -0.00014 -0.00010 -0.00010 -0.00006 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00005 -0.00009 0.00005 0.00009 0.00005 0.00008 0.00004 -0.00004 0.00013 -0.00018 -0.00010 -0.00060 0.00013 -0.00002 0.00006 0.00005 -0.00004 0.00003 0.00011 -0.00003 -0.00002 0.00005 0.00007 -0.00003 0.00005 -0.00002 -0.00006 0.00004 -0.00004 -0.00002 -0.00002 -0.00016 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00003 0.00003 0.00000 -0.00005 0.00000 0.00000 -0.00008 0.00069 0.00068 0.00035 0.00020 -0.00035 -0.00044 0.00014 -0.00016 -0.00003 0.00005 0.00004 -0.00003 -0.00015 -0.00009 -0.00004 0.00022 0.00002 0.00006 -0.00029 0.00045 -0.00017 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00019 -0.00014 0.00015 0.00011 0.00008 0.00013 -0.00017 0.00003 0.00001 -0.00004 0.00003 -0.00006 0.00007 -0.00001 0.00001 -0.00009 -0.00006 0.00004 0.00005 0.00005 -0.00001 -0.00012 0.00006 -0.00004 0.00003 0.00008 -0.00001 -0.00015 0.00016 -0.00006 0.00012 -0.00007 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00007 0.00004 -0.00051 -0.00053 -0.00026 0.00020 -0.00201 -0.00204 -0.00189 0.00154 0.00151 0.00165 0.00197 0.00186 0.00187 -0.00174 -0.00185 -0.00185 -0.00384 -0.00431 -0.00018 -0.00065 0.00153 0.00182 -0.00161 -0.00132 0.00049 0.00047 0.00051 0.00041 0.00038 0.00043 0.00042 0.00039 0.00044 0.00130 0.00124 0.00134 0.00124 0.00119 0.00128 0.00144 0.00139 0.00148 -0.00006 0.00013 0.00041 0.00059 0.00003 -0.00028 -0.00042 -0.00073 -0.00001 -0.00001 -0.00004 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00086 0.00072 0.00078 0.00071 0.00058 0.00064 0.00096 0.00082 0.00089 0.00020 0.00022 0.00002 0.00005 -0.00021 -0.00009 -0.00003 0.00009 0.00015 0.00063 0.00044 0.00092 -0.00003 -0.00004 -0.00005 -0.00006 0.00002 0.00005 -0.00010 -0.00007 0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00002 -0.00005 -0.00001 2.66522 2.67978 2.37066 2.81007 2.80356 2.71231 2.60763 1.92567 1.92509 2.91892 2.11144 2.09093 2.92778 2.09278 2.10212 2.75588 2.64625 2.91746 2.09466 2.09288 2.91803 2.09148 2.09271 2.69695 2.69841 2.78913 2.65935 2.09022 2.09096 2.08755 2.09165 2.09083 2.08770 2.65605 2.06757 2.66291 2.06733 2.68383 2.06962 2.06874 2.12487 2.06135 2.03608 2.06994 2.05927 2.07084 2.13354 1.99420 1.93466 1.87371 1.89275 1.90269 1.86103 1.98032 1.91139 1.91347 1.88486 1.90898 1.86087 2.15261 2.05369 2.07654 1.94727 1.90503 1.91677 1.92142 1.91034 1.86103 1.95444 1.90987 1.89063 1.92188 1.92193 1.86255 2.07776 2.16684 2.03825 2.14683 2.00408 2.13217 2.11308 2.02782 2.14208 1.94010 1.93934 1.94094 1.87888 1.88153 1.88029 1.94156 1.93970 1.94105 1.87913 1.87956 1.87997 2.11405 2.07656 2.09244 2.07544 2.04029 2.16690 2.07804 2.07536 2.12974 2.10247 2.08986 2.09083 2.09097 2.09200 2.10015 -0.02049 3.10016 -3.13992 0.03582 1.08405 -1.06076 -3.08699 -2.56216 1.57622 -0.45001 -1.80824 2.36766 0.33164 1.84788 -0.25941 -2.29543 -1.61715 1.49573 1.01726 -2.15304 0.12753 -2.99911 3.06293 -0.06372 3.12718 0.99983 -1.03460 -0.98861 -3.11597 1.13279 1.03117 -1.09619 -3.13062 -3.11813 1.02900 -0.99529 -0.99595 -3.13200 1.12689 1.02270 -1.11336 -3.13765 -3.11194 0.05883 0.05872 -3.05370 -0.00013 3.12543 3.11404 -0.04358 -1.05731 1.03482 3.12931 1.06056 -3.13049 -1.03601 3.10075 -1.09030 1.00419 -1.05196 1.04171 3.13610 1.07724 -3.11228 -1.01789 3.12647 -1.06305 1.03135 -0.02781 3.13612 3.08673 -0.03252 3.14112 0.01723 0.02810 -3.09579 3.12362 0.01815 -0.00317 -3.10864 -3.10789 0.02416 0.01237 -3.13876 -0.00430 -3.13962 3.11943 -0.01589 0.01306 -3.14116 -3.11868 0.01029 -0.01705 3.13722 3.11826 -0.01065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000018 0.008603 0.002462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.938481e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 17 17 18 18 19 12 16 16 5 6 7 11 37 38 8 20 21 9 22 23 10 11 13 24 25 14 26 27 12 15 16 17 28 29 30 31 32 33 18 34 19 35 19 36 39 1.4104 1.4181 1.2544 1.4871 1.4836 1.4356 1.3798 1.019 1.0187 1.5446 1.1174 1.1065 1.5493 1.1075 1.1124 1.4583 1.4003 1.5439 1.1084 1.1075 1.5442 1.1067 1.1074 1.4272 1.4279 1.476 1.4073 1.1061 1.1065 1.1047 1.1068 1.1064 1.1048 1.4055 1.0941 1.4091 1.094 1.4202 1.0952 1.0947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 6 11 11 37 3 3 3 8 8 20 3 3 3 9 9 22 3 3 10 5 5 5 13 13 24 6 6 6 14 14 26 7 7 12 4 4 7 1 1 10 8 8 8 28 28 29 9 9 9 31 31 32 10 10 18 1 1 2 12 12 19 15 15 19 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 16 6 7 7 37 38 38 8 20 21 20 21 21 9 22 23 22 23 23 10 11 11 13 24 25 24 25 25 14 26 27 26 27 27 12 15 15 7 16 16 10 17 17 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 2 11 11 19 35 35 19 36 36 18 39 39 121.7507 118.0673 116.6198 118.5785 117.976 118.6704 122.2684 114.2516 110.8573 107.3575 108.4442 109.0141 106.631 113.4724 109.5194 109.6362 107.9818 109.3753 106.6169 123.3517 117.6419 118.987 111.57 109.1484 109.8246 110.0891 109.4527 106.6314 111.9812 109.4386 108.3332 110.1073 110.1122 106.7121 119.0393 124.16 116.7812 123.004 114.8278 122.1626 121.0739 116.1818 122.7329 111.1594 111.1211 111.2109 107.6496 107.8011 107.7298 111.2441 111.1435 111.2108 107.6684 107.6891 107.7096 121.1267 118.9866 119.8791 118.9175 116.8933 124.1585 119.0638 118.9088 122.025 120.4639 119.7396 119.7955 119.8019 119.8668 120.3274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 16 16 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 37 37 38 38 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 11 11 3 3 10 10 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 15 15 7 7 12 12 4 4 7 7 1 1 10 10 10 10 34 34 12 12 35 35 15 15 36 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 12 12 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 17 2 11 8 20 21 8 20 21 9 22 23 9 22 23 10 11 10 11 7 16 7 16 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 12 15 12 15 4 16 4 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 17 1 17 18 34 18 34 1 2 1 2 19 35 19 35 19 36 19 36 18 39 18 39 17 39 17 -1.145 177.6563 -179.8894 2.0411 62.2267 -60.6601 -176.7627 -146.8888 90.2243 -25.8783 -103.7175 135.5504 18.8947 105.9751 -14.757 -131.4127 -92.4357 85.9463 58.2948 -123.3232 7.2191 -171.9409 175.585 -3.575 179.1461 57.2592 -59.3077 -56.6669 -178.5539 64.8792 59.0577 -62.8293 -179.3962 -178.7302 58.8859 -57.1027 -57.1349 -179.5188 64.4926 58.5136 -63.8704 -179.8589 -178.2977 3.3633 3.3409 -174.9981 -0.0096 179.0898 178.4453 -2.4552 -60.579 59.2918 179.2984 60.7632 -179.3659 -59.3593 177.6595 -62.4696 57.537 -60.3218 59.6445 179.6405 61.6803 -178.3534 -58.3574 179.0785 -60.9552 59.0408 -1.605 179.6738 176.8554 -1.8658 179.985 0.9924 1.6117 -177.3809 178.9614 1.0035 -0.2064 -178.1643 -178.0678 1.3861 0.7118 -179.8344 -0.2478 -179.8898 178.7359 -0.9061 0.746 -179.9746 -178.6901 0.5893 -0.9757 179.7482 178.6661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.2507 7.8575 -6.1115 -1.7460 11.8445 -0.3052 -0.2507 -78.1357 -44.9591 2.1422 14.1844 -14.0633 1.9635 -15.0105 12.5736 2.7790 -1.7530 -3902.9985 -1920.3432 -1348.7296 109.1016 -9.7111 186.2211 -11.6630 -3.2488 -5.0610 -978.0942 -960.9690 -542.9719 -7.5077 -8.1353 -7.9900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:13,14,8,9,18,19,15,17,5,6,10,12,11,7,16,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCC3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s7;s4s7;s1s10;s8;s9;s10;s1s2s11;s12;s15;s17s18;s5;s5;s6;s6;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s17;s18;s4;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303256 0.000000 4.298233 4.840785 0.000000 3.688903 2.768136 2.820258 0.000000 5.147733 5.558172 1.487119 3.403406 0.000000 5.185362 5.911696 1.483630 3.956331 2.547328 0.000000 2.863994 3.674591 1.435607 2.443290 2.487100 2.509952 0.000000 6.484323 6.525242 2.546426 3.983146 1.544603 3.151062 3.781866 0.000000 6.019665 6.306232 2.536216 4.130151 3.531013 1.549256 3.516356 3.564703 0.000000 2.470569 4.146935 2.547482 3.753544 3.438092 3.193493 1.458320 4.894968 4.434497 0.000000 2.466430 2.414858 2.426335 1.379833 3.262577 3.581042 1.400295 4.311639 4.167733 2.463078 0.000000 1.410351 3.596254 3.825157 4.207729 4.684543 4.519326 2.486777 6.142492 5.605656 1.427172 2.830692 0.000000 7.500119 7.503544 3.899690 5.096155 2.553961 4.576349 4.982416 1.543869 5.071755 5.964975 5.452697 7.157459 0.000000 7.151959 7.621195 3.897092 5.621742 4.841357 2.564299 4.809859 4.792139 1.544189 5.453223 5.566671 6.600580 6.197972 0.000000 3.740475 5.568659 3.050237 4.986656 3.724776 3.253957 2.550354 5.156179 4.698223 1.427949 3.796860 2.431539 6.118016 5.437808 0.000000 1.418100 1.254432 3.806663 2.406861 4.608632 4.862023 2.517934 5.739778 5.459185 2.893363 1.476031 2.470832 6.779956 6.754434 4.316678 0.000000 2.391862 4.694054 5.031300 5.611322 5.823116 5.545297 3.799018 7.327634 6.708591 2.487833 4.236332 1.407290 8.268510 7.525742 2.833281 3.715763 0.000000 4.207290 6.334284 4.454405 6.211519 5.065705 4.555300 3.827326 6.507621 5.958258 2.467692 4.927838 2.798685 7.371302 6.516531 1.405520 5.129567 2.447872 0.000000 3.687990 5.974734 5.283287 6.478968 5.981507 5.556337 4.320670 7.484744 6.855801 2.863738 5.110169 2.427508 8.364085 7.483777 2.452898 4.894287 1.409132 1.420248 0.000000 5.552412 6.313865 2.154812 4.415219 1.117350 2.852442 3.023185 2.174013 4.086732 3.544190 4.044332 4.842817 2.755364 5.176590 3.413330 5.266933 5.781224 4.627950 5.692268 0.000000 4.752713 4.981333 2.101796 3.052300 1.106458 3.452021 2.525349 2.173399 4.388868 3.476185 2.942360 4.489877 2.779441 5.793943 4.012367 4.134794 5.661283 5.275793 5.993658 1.783366 0.000000 4.823610 5.877853 2.127355 4.385468 3.359583 1.107470 2.566614 4.199476 2.164726 2.786236 3.720476 4.008644 5.579681 2.760367 2.699202 4.764863 4.870347 3.845547 4.798206 3.505710 4.138288 0.000000 6.019101 6.864634 2.132563 4.839134 2.599454 1.112406 3.302633 3.018488 2.186580 3.800537 4.480955 5.204230 4.244649 2.795262 3.487242 5.777640 6.103659 4.704321 5.892868 2.533049 3.655413 1.780041 0.000000 6.441552 6.112696 2.782899 3.413966 2.176597 3.468314 3.881816 1.108422 3.501878 5.192576 4.074453 6.324124 2.188081 4.842982 5.704862 5.495099 7.614227 7.095916 7.949091 3.090987 2.517379 4.519955 3.628188 0.000000 7.044802 7.228573 2.808545 4.656519 2.184650 2.848051 4.212249 1.107510 3.077259 5.232862 4.917178 6.574200 2.179214 4.048698 5.299311 6.380327 7.701132 6.629403 7.724311 2.537940 3.092090 3.928601 2.475954 1.777044 0.000000 6.604148 6.625230 2.786753 4.140118 3.373505 2.183191 3.971126 2.944240 1.106745 5.082206 4.477182 6.287937 4.388449 2.187340 5.395661 5.870633 7.471966 6.725777 7.658546 4.035916 4.220222 3.082640 2.540558 2.738804 2.401559 0.000000 5.506871 5.574380 2.756053 3.581311 3.960248 2.169316 3.352522 4.129287 1.107437 4.342793 3.689123 5.308498 5.669624 2.187921 4.891014 4.850765 6.471269 6.123906 6.819674 4.677060 4.612566 2.505247 3.090355 3.832010 3.873217 1.776571 0.000000 7.276256 7.123513 4.211986 4.903406 2.824313 5.168842 5.043472 2.199960 5.729863 6.029515 5.307281 7.074211 1.106105 6.991702 6.337927 6.506887 8.197657 7.557288 8.414099 3.123863 2.594858 6.116041 4.992168 2.549327 3.106835 5.090645 6.172381 0.000000 7.794555 8.088175 4.212902 5.829600 2.813672 4.760028 5.283009 2.199773 5.473978 6.040004 5.964173 7.274382 1.106497 6.460572 5.947921 7.253762 8.251603 7.091604 8.172967 2.552191 3.139538 5.674795 4.213628 3.113771 2.549927 4.916694 6.191456 1.786048 0.000000 8.459443 8.300329 4.733454 5.765334 3.519870 5.244456 5.898083 2.199540 5.476083 6.957494 6.293172 8.165708 1.104690 6.490477 7.115832 7.651589 9.309474 8.388780 9.410261 3.771666 3.797168 6.305512 4.877278 2.540416 2.518675 4.628938 6.101666 1.786312 1.785819 0.000000 7.811252 8.408401 4.225213 6.299133 4.908117 2.834934 5.303953 4.736780 2.201870 5.869769 6.214921 7.124773 5.987673 1.106843 5.624609 7.470900 7.984718 6.664717 7.777744 5.051260 5.955532 3.130801 2.610452 4.982510 3.824863 2.556581 3.114719 6.893601 6.103507 6.221460 0.000000 6.905113 7.602019 4.206891 5.942393 5.332809 2.827858 4.857757 5.555907 2.200279 5.243637 5.670312 6.276377 6.987039 1.106419 5.146958 6.694786 7.057106 6.061567 6.955772 5.583733 6.242798 2.567149 3.156271 5.659279 4.890774 3.112703 2.550622 7.731663 7.177980 7.388637 1.786795 0.000000 7.864485 8.093349 4.725454 6.053551 5.641610 3.528941 5.617400 5.392655 2.199888 6.371431 6.187315 7.448928 6.779180 1.104780 6.473622 7.351034 8.419370 7.559122 8.463660 6.087178 6.549873 3.776018 3.812410 5.266180 4.639818 2.533870 2.538595 7.572698 7.148930 6.930986 1.785708 1.785598 0.000000 4.637641 6.230826 2.731236 5.163971 3.225193 2.683328 2.788271 4.516337 4.205865 2.179515 4.170625 3.426614 5.448248 4.863175 1.094093 4.983435 3.927083 2.169026 3.442809 2.733795 3.763747 2.314776 2.615338 5.199697 4.510299 4.821619 4.635423 5.821676 5.187792 6.397851 4.872364 4.695056 5.941619 0.000000 2.577026 4.743895 5.965102 6.160723 6.759193 6.534266 4.646803 8.254283 7.613658 3.462695 4.828983 2.160038 9.178301 8.442559 3.926728 3.994593 1.093985 3.453745 2.194860 6.777721 6.496297 5.856371 7.151108 8.467619 8.682408 8.377634 7.272258 9.028564 9.203949 10.220399 8.965444 7.941149 9.285733 5.020431 0.000000 5.302048 7.417805 5.114259 7.142914 5.599209 5.019073 4.714979 6.956754 6.437656 3.455865 5.909121 3.893800 7.729762 6.813190 2.168440 6.203438 3.438501 1.095198 2.182290 4.984485 5.920163 4.314445 4.949180 7.658720 6.964102 7.197134 6.745894 8.003178 7.310903 8.718800 6.805331 6.332955 7.886549 2.493894 4.362235 0.000000 4.515052 3.780682 2.456943 1.019030 2.935988 3.467286 2.638102 3.196848 3.455089 4.081573 2.064354 4.811604 4.402058 4.977311 5.128651 3.336239 6.213519 6.454947 6.921537 4.026953 2.819679 4.109865 4.273497 2.512221 3.797872 3.271214 3.041716 4.357432 5.201655 4.971363 5.591659 5.456892 5.364238 5.091041 6.875021 7.292930 0.000000 3.937188 2.390237 3.836801 1.018682 4.368811 4.926200 3.345840 4.845196 4.957966 4.534180 2.071326 4.738993 5.857733 6.408734 5.848637 2.528885 6.104976 6.998797 7.113628 5.385701 3.908881 5.306745 5.836755 4.155152 5.550974 4.934405 4.280501 5.554689 6.658114 6.455970 7.153775 6.713632 6.730849 6.114727 6.504254 7.976895 1.784532 0.000000 4.562694 6.865144 6.358310 7.548691 7.019579 6.563626 5.415290 8.521173 7.857831 3.958452 6.174190 3.421774 9.351244 8.385763 3.444211 5.853470 2.172669 2.187621 1.094730 6.657578 7.027770 5.758123 6.839707 9.020534 8.736361 8.689031 7.834091 9.398111 9.095702 10.403984 8.643865 7.786798 9.368164 4.345963 2.534532 2.517258 8.011905 8.151091 0.000000 0.4375610 0.2589911 0.2198326 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= 223 223 224 224 224 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10790 LenP2D= 34655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.998551518233 -842.137234992209 -0.138683473976 -842.205779688597 -0.068544696388 -841.571468176621 0.634311511976 -842.379757193407 -0.808289016786 -842.422250969258 -0.042493775851 -842.430005034463 -0.007754065206 -842.431070747254 -0.001065712790 -842.431148333900 -0.000077586647 -842.431161197232 -0.000012863332 -842.430867242476 0.000293954756 -842.430867486498 -0.000000244022 -842.430867478440 0.000000008058 -842.430867802085 -0.000000323645 -842.430867851545 -0.000000049460 -842.430867853455 -0.000000001910 -842.430867853645 -0.000000000189 -842.430867853680 -0.000000000035 -842.430867853658 0.000000000022 -842.430867854 19 8.394238847506e+02 -4.912249707134e+03 1.755503006355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40991090e+00 -1.43277451e+00 2.57328379e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012887863 0.000297860 -0.000017032 -0.006197592 0.039202995 -0.002283131 0.026831967 -0.019112384 0.006417261 0.005029033 0.006182631 0.000075434 0.001519151 0.008768620 0.002719565 -0.000789539 0.006850155 -0.004967649 -0.040502402 -0.037411491 -0.001481164 0.010636905 -0.003528697 0.008021843 0.003247819 0.001418015 -0.012431406 0.020240028 0.011933938 -0.001805401 -0.006983134 0.034316827 -0.000692635 -0.018402672 0.007331334 -0.001126976 0.002428246 -0.000434667 0.002685678 0.001854934 -0.000304127 -0.002883859 0.001658279 -0.015459105 0.001434623 0.018670878 -0.024712729 0.002826827 -0.008112142 0.010930486 -0.000336963 0.013329874 -0.009673043 0.000491040 -0.012989279 -0.003829571 -0.000004824 0.003130815 -0.010252223 0.002334735 -0.004977697 0.002845591 0.002439719 -0.007172282 -0.003103984 -0.005934927 0.004074472 -0.004581831 0.005344700 -0.003889219 0.007631335 -0.002214366 0.002503746 -0.002307337 -0.007644904 0.004428353 0.002049955 0.006965878 -0.006162901 0.005145997 0.000684221 -0.003126053 0.001823630 0.006683416 0.001477014 -0.007148525 0.002620123 0.006585032 0.002055863 0.002317562 0.005228493 -0.006072709 0.000276560 -0.004154815 -0.003753311 -0.005168361 0.003779450 0.002955926 -0.005379002 0.007569012 0.001330490 0.000143397 -0.002562364 0.006213046 -0.000163264 0.000517418 -0.005997488 0.000210668 0.004012416 -0.004484597 0.000061603 -0.003822506 0.004980349 -0.000283364 -0.006020875 -0.002097228 0.000064374 0.040502402 0.010024116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.449895895767 -842.449962262816 -0.000066367049 -842.449961912817 0.000000349999 -842.449962365078 -0.000000452261 -842.449962451598 -0.000000086521 -842.449962475107 -0.000000023509 -842.449962476703 -0.000000001596 -842.449962476774 -0.000000000071 -842.449962476795 -0.000000000021 -842.449962477 9 8.382113217515e+02 -4.853228428429e+03 1.726712800201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 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 -18.821979 -18.754184 -14.014836 -14.007427 -10.029420 -9.974591 -9.963629 -9.948737 -9.932613 -9.930441 -9.929480 -9.913633 -9.913466 -9.913121 -9.911752 -9.903625 -9.895895 -9.892959 -9.888943 -1.016668 -0.942923 -0.868502 -0.835562 -0.786436 -0.730867 -0.716954 -0.695757 -0.689582 -0.672155 -0.630148 -0.615094 -0.587202 -0.571756 -0.553466 -0.538062 -0.525294 -0.515911 -0.493322 -0.470117 -0.445968 -0.440772 -0.434006 -0.427332 -0.414558 -0.411795 -0.400485 -0.399766 -0.392878 -0.376203 -0.370274 -0.364171 -0.354972 -0.345952 -0.341071 -0.335598 -0.331022 -0.327935 -0.324605 -0.313159 -0.311743 -0.301776 -0.299415 -0.295035 -0.289216 -0.282656 -0.252681 -0.231551 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0.962528 0.970398 0.981782 1.005946 1.008309 1.025273 1.039760 1.050642 1.055436 1.069190 1.076760 1.085247 1.100338 1.102671 1.129932 1.137341 1.148215 1.154621 1.168526 1.186226 1.194788 1.213215 1.224979 1.253511 1.268092 1.290777 1.340235 1.378744 1.438222 1.466099 1.488088 1.579992 1.711837 1.749053 22.279132 22.471972 22.510959 22.521376 22.534900 22.569766 22.588945 22.611233 22.620799 22.652092 22.665610 22.674387 22.680212 22.751660 22.786428 31.501984 31.590204 41.523535 41.564025 29.114606 29.117077 22.046207 22.048190 15.955872 15.954376 15.954021 15.955027 15.958876 15.952555 15.958516 15.954209 15.954927 15.955304 15.955649 15.958037 15.957931 15.957582 15.957724 2.506512 2.703980 1.781254 1.932111 1.584974 1.580357 1.382686 1.484344 1.781546 1.719042 1.440370 1.589240 1.805476 1.585197 1.488016 1.342965 1.368098 1.372087 1.597858 1.351303 1.395697 1.382188 1.191056 1.379837 1.272731 1.392559 1.193253 1.342455 1.192811 1.485609 1.977600 1.100791 1.068732 1.184735 1.219971 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2.500976 2.509462 2.786084 2.710974 2.689453 2.997389 2.844756 2.727168 2.816622 2.805941 2.844451 2.990693 2.922778 2.927617 2.866722 2.928196 2.844354 2.896043 2.788228 2.772423 2.594416 2.759859 2.666033 2.697515 2.803134 2.663163 2.880681 2.809438 2.778277 2.599556 2.674510 2.669233 2.852065 2.598055 2.901704 2.793418 2.754842 2.880789 2.797012 2.881955 2.904293 3.549089 2.940527 4.306111 5.183218 5.398799 57.408979 57.407944 57.410061 57.413033 57.400751 57.407830 57.399896 57.396151 57.398281 57.379382 57.378209 57.398059 57.401784 57.395757 57.383011 80.070754 80.069289 105.845458 105.840627 8.382113217515D+02 PT6424.500S 2017-05-16T16:45:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.222252 -0.225242 -0.217957 -0.658145 -0.399399 -0.388129 0.260841 -0.351423 -0.366680 0.248152 0.071588 0.166548 -0.701166 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22.52138 22.53490 22.56977 22.58895 22.61123 22.62080 22.65209 22.66561 22.67439 22.68021 22.75166 22.78643 31.50198 31.59020 41.52353 41.56402 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 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 -18.82198 -18.75418 -14.01484 -14.00743 -10.02942 -9.97459 -9.96363 -9.94874 -9.93261 -9.93044 -9.92948 -9.91363 -9.91347 -9.91312 -9.91175 -9.90362 -9.89590 -9.89296 -9.88894 -1.01667 -0.94292 -0.86850 -0.83556 -0.78644 -0.73087 -0.71695 -0.69576 -0.68958 -0.67215 -0.63015 -0.61509 -0.58720 -0.57176 -0.55347 -0.53806 -0.52529 -0.51591 -0.49332 -0.47012 -0.44597 -0.44077 -0.43401 -0.42733 -0.41456 -0.41179 -0.40049 -0.39977 -0.39288 -0.37620 -0.37027 -0.36417 -0.35497 -0.34595 -0.34107 -0.33560 -0.33102 -0.32793 -0.32461 -0.31316 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0.12030 -0.13965 -0.68631 -0.31544 0.23289 -0.14437 -0.32017 0.42306 -0.08461 0.50256 0.78333 2.36649 1.13883 0.37782 -0.28027 -0.02665 0.26298 0.35266 0.29469 0.25987 -0.29208 -0.38834 -0.08271 -0.53049 0.61024 0.26781 -0.40634 -0.09109 -0.14554 0.47661 1.26925 -0.31382 0.19143 -0.35076 -0.49084 0.01025 -0.01857 0.33076 0.64716 2.17271 2.05431 0.16634 0.63278 -1.18295 -0.76566 -0.70547 -0.88119 -0.11366 -0.43174 -0.17252 0.04428 -0.52710 0.07166 -0.30593 0.07319 0.39530 0.06111 -0.37340 -0.15654 -0.20209 -0.20215 -1.14640 -0.19116 0.28937 0.07405 -0.20045 -0.17902 0.05772 -0.12149 0.08615 -0.02486 0.02486 0.15719 -1.32498 -0.04538 0.93761 1.69286 -0.27408 2.64791 0.34368 -0.02168 0.09040 0.88706 0.20148 0.98684 -0.45063 0.48326 1.63126 0.31119 -1.20758 -0.31563 -2.16336 0.12925 0.53215 -0.15668 -0.09050 0.07909 0.01198 0.01653 -0.03924 0.00506 -0.06071 0.00966 -0.00585 -0.01572 -0.00705 0.01007 0.04530 -0.08111 0.00554 -0.01147 -0.00802 -0.05760 -0.01841 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85928 0.95109 0.89702 1.18251 1.02021 1.22977 0.34307 0.16938 0.45252 1.13253 0.85914 0.97485 0.86900 1.29488 1.04343 1.03460 0.43731 0.21411 0.38139 1.15914 0.83113 0.79713 0.79780 0.98981 1.16010 0.92429 0.16242 0.32733 0.09892 1.15905 0.83134 0.81501 0.76550 0.97249 0.98725 1.19141 0.19692 0.19156 0.53523 1.17437 0.81417 0.73264 0.64218 0.87832 0.93599 0.80049 0.07317 0.22392 0.09500 1.17435 0.81417 0.73144 0.65350 0.92496 0.86264 0.83505 0.15259 0.14555 0.07040 1.17428 0.81395 0.74659 0.34810 0.83925 0.90021 0.85130 -0.13924 -0.03841 0.24797 1.17431 0.81423 0.72677 0.60449 0.85963 0.91392 0.87977 0.08252 0.19250 0.10508 1.17432 0.81420 0.72698 0.61047 0.89596 0.88582 0.86777 0.15491 0.15667 0.08130 1.17430 0.81378 0.74994 0.45559 0.90148 0.92545 0.80020 -0.16719 -0.13739 0.23472 1.17434 0.81390 0.75728 0.40151 0.85104 0.91969 0.81634 0.00739 -0.02971 0.21017 1.17439 0.81380 0.76726 0.35963 0.96960 0.73781 0.83892 -0.03097 0.00403 0.20124 1.17425 0.81437 0.72302 0.69432 0.91395 0.91774 0.87169 0.21556 0.21631 0.14606 1.17425 0.81438 0.72394 0.68555 0.91612 0.89969 0.88702 0.22316 0.19071 0.17022 1.17435 0.81401 0.74924 0.56247 0.94355 0.90574 0.77329 0.10868 0.07109 0.25467 1.17451 0.81389 0.79378 0.23285 0.84629 0.84944 0.77868 0.21079 0.04233 0.17560 1.17434 0.81408 0.74997 0.55091 0.92793 0.92644 0.77532 0.14672 0.04467 0.24295 1.17439 0.81412 0.75117 0.54447 0.91018 0.94002 0.76104 -0.02977 0.16420 0.25011 1.17440 0.81417 0.75355 0.54031 0.93172 0.91352 0.76008 0.08395 0.00690 0.24916 0.51301 0.28867 0.51452 0.25523 0.51519 0.25495 0.51448 0.29627 0.51395 0.29225 0.51561 0.27723 0.51589 0.27262 0.51297 0.27811 0.51023 0.27643 0.50997 0.27976 0.51060 0.26665 0.51042 0.28307 0.51019 0.27713 0.51049 0.26656 0.51760 0.23406 0.51054 0.22827 0.51598 0.25745 0.48613 0.18539 0.48429 0.18135 0.51524 0.25135 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.237189 -0.241226 -0.248062 -0.645749 -0.370262 -0.364655 0.255992 -0.353228 -0.368394 0.249114 0.078049 0.164281 -0.687264 -0.685048 -0.357089 0.081834 -0.353313 -0.279942 -0.227771 0.198319 0.230251 0.229864 0.189259 0.193799 0.207155 0.211486 0.208925 0.213342 0.210272 0.222752 0.206513 0.212683 0.222953 0.248341 0.261190 0.226576 0.328480 0.334352 0.233413 0.00000 1.63023523e+00 -1.53962737e+00 -5.00102351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1436 -3.9133 -0.1271 5.7009 -107.8062 -120.0528 -115.2734 13.5624 1.8863 -0.8177 6.5713 -5.6754 -0.8959 13.5624 1.8863 -0.8177 -59.9524 -53.1585 -2.9910 24.2932 -28.2166 -0.7122 -5.9163 8.2508 -4.9833 1.6412 -4064.6741 -2044.1854 -1388.6981 190.1905 -8.4013 295.1895 -142.6853 -37.9401 -126.4494 -1064.6015 -973.8436 -579.4981 -44.4826 7.4352 9.9081 0 -842.4499625 9.816E-9 3.1E-5 4.8855737,-4.2194919,-0.6660818,10.0833288,1.4024544,-0.6079108 C01 [X(C15H20N2O2)] 1.6302352 -1.5396274 -0.0500102 @ 0.000048418 0.000088649 -0.000003930 -0.000005666 0.000099528 -0.000011688 -0.000062128 -0.000027242 0.000102037 0.000004789 -0.000038938 0.000030167 -0.000001144 0.000013986 -0.000020962 -0.000022121 -0.000007963 -0.000066014 0.000079734 -0.000039375 -0.000060635 0.000024197 -0.000013926 0.000005758 0.000021692 0.000013988 -0.000049736 0.000019244 0.000044884 0.000024779 -0.000021680 0.000053868 0.000000562 -0.000028683 -0.000070961 0.000000757 0.000003662 0.000012332 -0.000006653 -0.000001753 0.000017668 -0.000000225 -0.000013702 -0.000028694 -0.000001660 -0.000033947 -0.000174160 0.000001984 0.000010191 0.000021310 0.000009612 -0.000011908 0.000020284 0.000008219 0.000029145 -0.000025025 0.000003037 -0.000006357 0.000006192 0.000014077 -0.000004947 0.000014189 -0.000007880 -0.000008380 -0.000007892 0.000020455 0.000001973 -0.000008117 0.000008440 -0.000002547 0.000011621 -0.000008190 -0.000009178 0.000007418 -0.000008524 0.000001746 -0.000006536 0.000025861 -0.000008318 -0.000009165 0.000012385 0.000002354 0.000005013 -0.000007237 -0.000001996 0.000004461 -0.000004087 -0.000000366 0.000006269 -0.000008345 -0.000006553 -0.000012398 0.000005938 -0.000008476 -0.000003374 0.000007263 -0.000001617 -0.000010297 0.000006374 0.000023772 0.000019816 -0.000006993 0.000001969 -0.000001525 0.000003743 -0.000002413 -0.000000270 0.000005734 0.000001670 0.000006721 -0.000009503 -0.000007652 0.000014147 -0.000023832 -0.000003025 0.000003514 0.000008909 240.17269999999985 AuxInfo=1/0/N:13,14,8,9,18,19,15,17,5,6,10,12,11,7,16,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCC3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s7;s4s7;s1s10;s8;s9;s10;s1s2s11;s12;s15;s17s18;s5;s5;s6;s6;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s17;s18;s4;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000050495 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:13,14,8,9,18,19,15,17,5,6,10,12,11,7,16,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCC3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s7;s4s7;s1s10;s8;s9;s10;s1s2s11;s12;s15;s17s18;s5;s5;s6;s6;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s17;s18;s4;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19359.inp" -scrdir="/scratch/" chk=000050495-Freq.chk nprocshared=8 mem=31GB #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 000050495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000060 0.081217 0.027454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.446671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.8543227352 230 536 230 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:13,14,8,9,18,19,15,17,5,6,10,12,11,7,16,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCC3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s7;s4s7;s1s10;s8;s9;s10;s1s2s11;s12;s15;s17s18;s5;s5;s6;s6;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s17;s18;s4;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303256 0.000000 4.298234 4.840785 0.000000 3.688903 2.768135 2.820258 0.000000 5.147734 5.558172 1.487119 3.403406 0.000000 5.185362 5.911696 1.483630 3.956331 2.547328 0.000000 2.863994 3.674590 1.435608 2.443290 2.487100 2.509953 0.000000 6.484324 6.525242 2.546426 3.983146 1.544604 3.151063 3.781867 0.000000 6.019665 6.306232 2.536215 4.130151 3.531013 1.549256 3.516357 3.564702 0.000000 2.470570 4.146935 2.547483 3.753544 3.438092 3.193493 1.458321 4.894969 4.434498 0.000000 2.466430 2.414858 2.426336 1.379832 3.262577 3.581042 1.400294 4.311639 4.167733 2.463078 0.000000 1.410351 3.596254 3.825157 4.207729 4.684544 4.519326 2.486777 6.142493 5.605656 1.427172 2.830692 0.000000 7.500119 7.503544 3.899690 5.096155 2.553962 4.576349 4.982417 1.543870 5.071755 5.964976 5.452697 7.157459 0.000000 7.151959 7.621195 3.897092 5.621742 4.841357 2.564299 4.809859 4.792139 1.544188 5.453223 5.566670 6.600580 6.197972 0.000000 3.740475 5.568658 3.050238 4.986656 3.724776 3.253957 2.550354 5.156180 4.698224 1.427949 3.796860 2.431538 6.118017 5.437808 0.000000 1.418100 1.254433 3.806663 2.406860 4.608632 4.862023 2.517933 5.739778 5.459186 2.893363 1.476031 2.470832 6.779956 6.754434 4.316678 0.000000 2.391862 4.694054 5.031301 5.611322 5.823116 5.545296 3.799018 7.327634 6.708591 2.487833 4.236332 1.407291 8.268510 7.525741 2.833281 3.715763 0.000000 4.207291 6.334285 4.454406 6.211519 5.065705 4.555300 3.827326 6.507621 5.958258 2.467692 4.927838 2.798685 7.371302 6.516530 1.405520 5.129567 2.447872 0.000000 3.687990 5.974734 5.283287 6.478967 5.981506 5.556336 4.320669 7.484743 6.855801 2.863737 5.110168 2.427508 8.364085 7.483776 2.452897 4.894286 1.409132 1.420248 0.000000 5.552412 6.313865 2.154812 4.415219 1.117350 2.852441 3.023185 2.174013 4.086731 3.544190 4.044331 4.842818 2.755365 5.176589 3.413330 5.266933 5.781224 4.627949 5.692268 0.000000 4.752713 4.981333 2.101797 3.052300 1.106458 3.452021 2.525349 2.173399 4.388868 3.476185 2.942360 4.489877 2.779441 5.793943 4.012367 4.134794 5.661284 5.275793 5.993658 1.783366 0.000000 4.823611 5.877853 2.127355 4.385469 3.359583 1.107470 2.566614 4.199476 2.164726 2.786236 3.720476 4.008644 5.579681 2.760367 2.699202 4.764863 4.870347 3.845546 4.798205 3.505710 4.138288 0.000000 6.019101 6.864634 2.132563 4.839134 2.599453 1.112406 3.302634 3.018488 2.186579 3.800538 4.480955 5.204230 4.244649 2.795262 3.487243 5.777640 6.103660 4.704321 5.892868 2.533049 3.655413 1.780041 0.000000 6.441552 6.112696 2.782899 3.413967 2.176597 3.468314 3.881816 1.108421 3.501878 5.192576 4.074453 6.324124 2.188081 4.842982 5.704862 5.495098 7.614227 7.095915 7.949090 3.090987 2.517379 4.519955 3.628188 0.000000 7.044803 7.228573 2.808545 4.656519 2.184651 2.848052 4.212250 1.107511 3.077258 5.232863 4.917178 6.574201 2.179214 4.048697 5.299312 6.380327 7.701132 6.629403 7.724311 2.537941 3.092091 3.928601 2.475954 1.777044 0.000000 6.604148 6.625230 2.786752 4.140119 3.373505 2.183191 3.971126 2.944240 1.106744 5.082206 4.477181 6.287937 4.388449 2.187339 5.395661 5.870632 7.471966 6.725777 7.658545 4.035915 4.220222 3.082640 2.540558 2.738805 2.401559 0.000000 5.506871 5.574380 2.756052 3.581311 3.960248 2.169316 3.352522 4.129287 1.107438 4.342793 3.689122 5.308498 5.669624 2.187921 4.891014 4.850765 6.471269 6.123906 6.819674 4.677060 4.612566 2.505247 3.090355 3.832010 3.873217 1.776570 0.000000 7.276256 7.123513 4.211986 4.903406 2.824313 5.168842 5.043472 2.199960 5.729863 6.029515 5.307281 7.074211 1.106105 6.991702 6.337927 6.506887 8.197657 7.557288 8.414099 3.123863 2.594858 6.116041 4.992168 2.549327 3.106836 5.090646 6.172381 0.000000 7.794555 8.088174 4.212901 5.829600 2.813672 4.760028 5.283009 2.199772 5.473977 6.040004 5.964173 7.274382 1.106497 6.460572 5.947921 7.253762 8.251603 7.091603 8.172967 2.552191 3.139538 5.674794 4.213627 3.113770 2.549927 4.916693 6.191455 1.786047 0.000000 8.459444 8.300329 4.733454 5.765334 3.519870 5.244456 5.898084 2.199539 5.476083 6.957494 6.293172 8.165708 1.104690 6.490477 7.115832 7.651589 9.309474 8.388779 9.410261 3.771666 3.797168 6.305512 4.877277 2.540416 2.518674 4.628938 6.101666 1.786313 1.785818 0.000000 7.811253 8.408401 4.225212 6.299133 4.908117 2.834934 5.303954 4.736780 2.201870 5.869769 6.214921 7.124774 5.987674 1.106843 5.624610 7.470900 7.984718 6.664717 7.777743 5.051260 5.955532 3.130801 2.610452 4.982510 3.824862 2.556581 3.114719 6.893601 6.103506 6.221460 0.000000 6.905113 7.602019 4.206890 5.942394 5.332809 2.827858 4.857758 5.555907 2.200279 5.243637 5.670312 6.276377 6.987040 1.106419 5.146958 6.694786 7.057106 6.061567 6.955771 5.583733 6.242798 2.567150 3.156271 5.659279 4.890774 3.112703 2.550623 7.731663 7.177980 7.388636 1.786795 0.000000 7.864485 8.093349 4.725453 6.053552 5.641610 3.528941 5.617400 5.392654 2.199888 6.371431 6.187314 7.448928 6.779180 1.104780 6.473622 7.351034 8.419369 7.559122 8.463659 6.087177 6.549872 3.776018 3.812410 5.266180 4.639818 2.533870 2.538595 7.572698 7.148929 6.930985 1.785708 1.785598 0.000000 4.637641 6.230827 2.731237 5.163972 3.225193 2.683328 2.788272 4.516337 4.205865 2.179515 4.170625 3.426615 5.448248 4.863174 1.094094 4.983435 3.927083 2.169026 3.442809 2.733795 3.763748 2.314775 2.615338 5.199697 4.510300 4.821618 4.635423 5.821676 5.187792 6.397851 4.872363 4.695055 5.941618 0.000000 2.577026 4.743895 5.965102 6.160723 6.759193 6.534266 4.646802 8.254283 7.613659 3.462695 4.828983 2.160037 9.178302 8.442559 3.926728 3.994593 1.093985 3.453746 2.194860 6.777721 6.496297 5.856371 7.151108 8.467619 8.682408 8.377634 7.272258 9.028564 9.203949 10.220399 8.965444 7.941149 9.285733 5.020431 0.000000 5.302049 7.417805 5.114259 7.142914 5.599209 5.019072 4.714980 6.956754 6.437656 3.455865 5.909121 3.893800 7.729763 6.813189 2.168441 6.203438 3.438501 1.095198 2.182291 4.984485 5.920164 4.314444 4.949180 7.658720 6.964102 7.197134 6.745894 8.003178 7.310903 8.718800 6.805330 6.332954 7.886548 2.493895 4.362235 0.000000 4.515052 3.780681 2.456942 1.019031 2.935988 3.467286 2.638101 3.196848 3.455089 4.081573 2.064354 4.811604 4.402058 4.977311 5.128651 3.336238 6.213519 6.454946 6.921536 4.026952 2.819678 4.109865 4.273496 2.512221 3.797872 3.271214 3.041715 4.357432 5.201655 4.971362 5.591659 5.456892 5.364237 5.091041 6.875021 7.292930 0.000000 3.937188 2.390236 3.836801 1.018682 4.368812 4.926200 3.345839 4.845196 4.957967 4.534180 2.071326 4.738993 5.857734 6.408734 5.848637 2.528884 6.104975 6.998798 7.113627 5.385701 3.908881 5.306745 5.836755 4.155153 5.550975 4.934405 4.280501 5.554690 6.658114 6.455971 7.153775 6.713632 6.730849 6.114727 6.504254 7.976895 1.784532 0.000000 4.562694 6.865145 6.358310 7.548691 7.019579 6.563626 5.415290 8.521174 7.857831 3.958452 6.174190 3.421774 9.351244 8.385763 3.444211 5.853470 2.172669 2.187622 1.094731 6.657578 7.027771 5.758123 6.839708 9.020534 8.736362 8.689031 7.834091 9.398111 9.095703 10.403985 8.643865 7.786798 9.368164 4.345963 2.534532 2.517258 8.011905 8.151091 0.000000 C15H20N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:13,14,8,9,18,19,15,17,5,6,10,12,11,7,16,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCC3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s7;s4s7;s1s10;s8;s9;s10;s1s2s11;s12;s15;s17s18;s5;s5;s6;s6;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s17;s18;s4;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4375610 0.2589911 0.2198326 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= 11935 NPrTT= 60490 LenC2= 10790 LenP2D= 34655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.045242073946 -842.163357786917 -0.118115712971 -842.179161018373 -0.015803231457 -841.750430577808 0.428730440565 -842.421999702891 -0.671569125082 -842.436471847416 -0.014472144525 -842.447930897387 -0.011459049972 -842.449885306509 -0.001954409122 -842.449946821130 -0.000061514621 -842.449961178653 -0.000014357523 -842.449913788005 0.000047390648 -842.449913882581 -0.000000094576 -842.449913916746 -0.000000034165 -842.449914125280 -0.000000208534 -842.449914194418 -0.000000069137 -842.449914196002 -0.000000001584 -842.449914196116 -0.000000000115 -842.449914196179 -0.000000000063 -842.449914196138 0.000000000041 -842.449914196 19 8.382115432435e+02 -4.853228609544e+03 1.726712829369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206907. IVT= 180932 IEndB= 180932 NGot= 4160749568 MDV= 3807705742 LenX= 3807705742 LenY= 3807652401 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037408. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 9.61D+02 2.37D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 3.04D+02 2.54D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.06D+00 1.00D-01. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.43D-04 1.72D-03. 65 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 6.06D-08 2.31D-05. 7 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.99D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.77D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 542 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.665 -18.411 231.628 -4.350 26.366 131.048 389.421 -43.740 582.863 -9.335 109.077 208.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2426.700S 2017-05-16T16:50:54.000+02:00 -18.82197 -18.75418 -14.01484 -14.00742 -10.02942 -9.97458 -9.96363 -9.94874 -9.93261 -9.93043 -9.92949 -9.91363 -9.91347 -9.91312 -9.91175 -9.90362 -9.89590 -9.89296 -9.88894 -1.01666 -0.94292 -0.86850 -0.83556 -0.78644 -0.73086 -0.71695 -0.69576 -0.68958 -0.67215 -0.63015 -0.61509 -0.58720 -0.57176 -0.55346 -0.53806 -0.52529 -0.51591 -0.49332 -0.47012 -0.44597 -0.44077 -0.43401 -0.42733 -0.41456 -0.41179 -0.40048 -0.39977 -0.39288 -0.37620 -0.37027 -0.36417 -0.35497 -0.34595 -0.34107 -0.33560 -0.33102 -0.32794 -0.32461 -0.31316 -0.31174 -0.30178 -0.29941 -0.29504 -0.28922 -0.28265 -0.25268 -0.23155 -0.21794 -0.18848 -0.16899 -0.08443 -0.04049 -0.03166 0.04493 0.05023 0.06109 0.06751 0.08034 0.08194 0.09746 0.10126 0.10763 0.11434 0.11522 0.12368 0.12735 0.13251 0.13607 0.14289 0.14583 0.15596 0.15746 0.16460 0.16976 0.17488 0.17747 0.18529 0.18735 0.19179 0.19329 0.20169 0.20508 0.21044 0.21544 0.21745 0.23170 0.23582 0.23792 0.24681 0.25478 0.25989 0.26122 0.26997 0.27442 0.27847 0.28241 0.28573 0.29489 0.30733 0.31134 0.31832 0.32691 0.33461 0.34050 0.34532 0.34920 0.35180 0.36251 0.36832 0.37462 0.37834 0.38281 0.39410 0.39720 0.40380 0.40706 0.41181 0.41905 0.42152 0.43609 0.44583 0.45633 0.46712 0.47618 0.48103 0.49029 0.51279 0.52022 0.52420 0.53495 0.55931 0.56298 0.57421 0.57866 0.60445 0.61246 0.62340 0.65104 0.65893 0.66734 0.69064 0.72004 0.72874 0.75389 0.79686 0.82000 0.83208 0.84838 0.84895 0.85591 0.86870 0.88320 0.88915 0.90652 0.91151 0.92524 0.95279 0.96254 0.97039 0.98180 1.00595 1.00833 1.02528 1.03977 1.05064 1.05543 1.06918 1.07674 1.08525 1.10034 1.10268 1.12998 1.13734 1.14821 1.15463 1.16852 1.18622 1.19480 1.21321 1.22499 1.25352 1.26810 1.29080 1.34023 1.37874 1.43822 1.46609 1.48811 1.58000 1.71184 1.74905 22.27914 22.47197 22.51096 22.52138 22.53491 22.56976 22.58895 22.61123 22.62080 22.65209 22.66561 22.67439 22.68022 22.75166 22.78643 31.50198 31.59021 41.52354 41.56403 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.237174 -0.241244 -0.248156 -0.645779 -0.370228 -0.364674 0.256058 -0.353188 -0.368357 0.249315 0.078109 0.164263 -0.687226 -0.685077 -0.357164 0.081765 -0.353296 -0.279953 -0.227801 0.198302 0.230253 0.229845 0.189265 0.193772 0.207161 0.211478 0.208920 0.213328 0.210245 0.222746 0.206515 0.212688 0.222945 0.248307 0.261185 0.226591 0.328480 0.334346 0.233431 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 O O N N C C C C C C C C C C C C C C C -0.237174 -0.241244 -0.248156 0.017048 0.058327 0.054436 0.256058 0.047745 0.052042 0.249315 0.078109 0.164263 -0.040906 -0.042929 -0.108857 0.081765 -0.092111 -0.053362 0.005630 0.00000 -1.75061755e+00 -1.34769644e+00 -3.87714095e-01 2.25664608e+02 -1.84112229e+01 2.31628249e+02 -4.35045010e+00 2.63658536e+01 1.31048088e+02 -12.8759 -4.0034 -0.7021 -0.0001 0.0004 0.0005 8.5221 35.3248 55.5987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.9915 35.3077 55.5654 69.1527 78.9736 97.9830 102.1996 109.9696 126.5911 180.4953 202.3354 209.7172 223.3507 237.2169 239.3522 283.2897 296.4616 316.9758 319.2047 358.4325 372.0222 425.2938 434.9147 453.8645 462.1272 498.1945 538.0317 568.8648 580.4866 628.0678 640.6966 650.3638 669.5117 716.3924 741.5849 746.8737 750.4424 763.0302 798.2674 856.3254 859.4150 863.4741 880.8175 884.1894 895.3944 939.0787 941.5062 978.1965 1023.5371 1038.5219 1044.4280 1052.7512 1074.4739 1098.0826 1102.5981 1106.1877 1115.4309 1140.3165 1167.6644 1183.3833 1188.8926 1215.0772 1244.2069 1258.0384 1272.9614 1288.5668 1299.0351 1308.0056 1315.0614 1350.2353 1357.8677 1371.4317 1386.2909 1389.2191 1392.5017 1401.3461 1445.9068 1457.8400 1463.8923 1472.9773 1475.1814 1475.3755 1477.0303 1478.5985 1485.8230 1487.7783 1543.0714 1573.0396 1602.8537 1611.7865 1640.2687 2878.6060 2935.7155 2973.4262 2975.5683 2976.9434 2988.9567 3011.3032 3017.6299 3039.5414 3042.7705 3070.8920 3072.3886 3077.7985 3079.8870 3135.4530 3151.4728 3163.9771 3176.7069 3512.7521 3670.4419 4.2732 3.4462 3.8090 2.9393 1.7644 2.8068 2.9600 3.0565 3.1992 3.6296 3.3537 1.2990 1.1691 2.6831 3.0494 5.0070 2.8683 5.3519 3.1053 4.3897 5.1600 6.3438 3.1107 6.8365 3.3484 1.3724 3.7237 4.3857 1.1395 6.6369 5.5957 5.4470 6.1969 6.4541 1.7470 1.1671 1.5988 1.4229 3.5593 1.5853 1.3886 1.6108 3.5133 1.5657 1.8043 2.3536 1.5085 1.3072 2.2576 2.9689 2.6128 2.5214 4.8344 1.8891 1.8507 2.1993 2.0505 2.0523 1.1277 3.2656 2.4598 2.0132 1.3049 1.5337 1.4081 1.1606 1.3288 1.3146 1.6311 2.4748 1.4244 1.3780 2.9602 1.2132 1.2240 6.3777 2.6579 1.0876 1.1217 1.2021 1.0536 1.8319 1.1030 1.0546 1.0835 1.0849 1.8620 3.1436 5.4740 9.2927 7.5798 1.0708 1.0632 1.0370 1.0494 1.0453 1.0603 1.0965 1.0931 1.0986 1.1008 1.1016 1.1008 1.0991 1.0994 1.0855 1.0897 1.0950 1.0996 1.0430 1.1052 0.0001 0.0025 0.0069 0.0083 0.0065 0.0159 0.0182 0.0218 0.0302 0.0697 0.0809 0.0337 0.0344 0.0890 0.1029 0.2367 0.1485 0.3168 0.1864 0.3323 0.4208 0.6760 0.3467 0.8297 0.4213 0.2007 0.6351 0.8362 0.2262 1.5425 1.3534 1.3574 1.6366 1.9516 0.5661 0.3836 0.5305 0.4881 1.3363 0.6849 0.6043 0.7076 1.6060 0.7212 0.8523 1.2229 0.7879 0.7370 1.3935 1.8866 1.6793 1.6464 3.2884 1.3421 1.3256 1.5856 1.5031 1.5723 0.9059 2.6944 2.0485 1.7513 1.1902 1.4301 1.3443 1.1354 1.3212 1.3252 1.6620 2.6583 1.5474 1.5271 3.3518 1.3795 1.3983 7.3792 3.2739 1.3619 1.4163 1.5367 1.3508 2.3494 1.4178 1.3584 1.4093 1.4149 2.6121 4.5831 8.2860 14.2235 12.0154 5.2279 5.3986 5.4019 5.4742 5.4579 5.5810 5.8585 5.8644 5.9801 6.0045 6.1206 6.1225 6.1343 6.1443 6.2877 6.3764 6.4586 6.5380 7.5831 8.7724 0.4388 0.6408 0.1102 0.1886 0.1151 1.7267 0.1434 1.5439 0.7316 1.4972 0.7008 0.0238 0.0351 1.9569 0.2537 0.6735 2.3604 1.1429 6.2392 8.6268 10.5974 0.8288 9.6898 1.1258 2.5076 258.4507 0.0965 2.1434 9.5503 1.4864 2.5908 2.0428 2.9825 5.3502 17.3949 7.3563 4.0630 88.1501 11.4887 0.5586 1.7045 4.5586 5.3393 8.3304 5.4627 18.0341 3.8918 0.3704 14.4597 1.1843 5.8802 28.3335 141.6345 16.4029 34.3170 3.2701 2.9553 22.5918 1.5073 29.6152 17.5490 14.6846 12.7275 5.5403 3.3998 2.8706 3.9873 6.2133 15.1818 6.8145 7.7316 7.4111 24.5414 19.9426 16.9032 36.0767 17.2284 1.2719 1.5781 4.3359 3.7857 12.9764 8.5915 11.4624 21.6280 3.4128 163.3188 69.0068 124.0564 317.8051 366.2121 61.5177 35.3672 53.2396 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