Gaussian 09 GINC-KIMIK2021 CBGUSER 000026084 EM64L-G09RevD.01 29-Apr-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 246.15409999999986 0 1 AuxInfo=1/0/N:15,16,17,18,19,6,7,11,10,9,8,12,13,14,5,2,3,4,1/E:(1,2)(3,4)(8,9)(12,13)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:42OOOONCCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s1s8;s8;s8;s2s11;s3s10;s4s12s13;s5;s5;s2;s3;s4;s6;s6;s7;s7;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1437.inp" -scrdir="/scratch/" chk=000026084.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 000026084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 9 12 17 13 18 14 19 6 15 16 7 20 21 22 23 9 10 11 24 25 13 26 12 27 14 14 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4216 1.4211 1.3621 1.4262 1.3623 1.4263 1.3634 1.4258 1.4625 1.4624 1.4625 1.5203 1.0978 1.0986 1.0969 1.0941 1.5006 1.3904 1.3901 1.0973 1.0974 1.3948 1.087 1.395 1.0847 1.3949 1.3949 1.0961 1.0972 1.0944 1.0957 1.096 1.0958 1.095 1.0954 1.0953 1.0944 1.0946 1.0934 1.094 1.0936 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 13 14 6 6 15 5 5 5 7 7 20 1 1 1 6 6 22 9 9 10 1 1 1 8 8 24 8 8 13 8 8 12 2 2 11 3 3 10 4 4 12 5 5 5 28 28 29 5 5 5 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 17 18 19 15 16 16 7 20 21 20 21 21 6 22 23 22 23 23 10 11 11 8 24 25 24 25 25 13 26 26 12 27 27 11 14 14 10 14 14 12 13 13 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 111.5228 117.0341 117.0243 116.9805 110.4511 110.4643 110.4526 110.6772 110.1768 111.7467 108.4517 109.6153 106.0204 108.7438 109.6182 106.899 110.3829 112.0697 109.0468 119.6662 119.6721 120.6616 109.0471 110.161 110.0136 110.1734 110.0592 107.3744 119.665 120.5366 119.7983 119.6726 116.9382 123.389 119.4236 120.5754 120.0009 119.4042 120.5902 120.0055 119.9989 120.0066 119.9943 112.5968 110.3069 111.949 107.4717 109.4542 104.6728 110.627 112.1981 110.5737 108.368 106.5138 108.357 107.0725 111.6497 111.6346 106.8265 106.8218 112.4437 110.7086 110.4871 108.2485 110.065 108.6253 108.6411 107.9085 110.0468 112.2038 108.013 108.1247 110.4026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 17 17 12 12 12 18 18 13 13 13 19 19 14 14 14 15 15 15 16 16 16 6 6 6 16 16 16 6 6 6 15 15 15 5 5 5 20 20 20 21 21 21 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 26 26 8 8 27 27 2 2 11 11 3 3 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 9 9 9 12 12 17 17 17 13 13 18 18 18 14 14 19 19 19 6 6 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 6 22 23 8 24 25 11 14 34 35 36 10 14 37 38 39 12 13 40 41 42 7 20 21 7 20 21 28 29 30 28 29 30 31 32 33 31 32 33 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 13 26 13 26 12 27 12 27 3 14 3 14 2 14 2 14 4 13 4 13 4 12 4 12 179.0857 58.3274 -59.7312 179.9989 58.9739 -59.2086 -0.0997 -179.9953 -179.9167 -63.3201 63.5006 -89.8971 90.0021 -60.637 61.5575 -179.5948 60.0021 -119.8528 146.3963 -95.9675 27.383 -58.2322 -178.1728 64.2378 179.2732 59.3325 -58.2569 -50.4358 -170.4864 73.3894 72.0657 -47.9848 -164.1091 -176.666 62.1857 -58.9109 60.8402 -60.3081 178.5953 179.2646 -60.4493 61.3071 -59.7664 60.5197 -177.7239 55.5597 175.8459 -62.3977 90.0276 -148.955 -30.737 -90.0035 31.0138 149.2319 179.9716 -0.1357 0.003 179.8957 -179.9642 0.2286 0.0043 -179.8029 179.8932 -0.0066 -0.0004 -179.9001 -179.9043 -0.008 -0.1102 179.7861 0.0447 179.8996 -179.8504 0.0045 -0.0408 -179.8957 179.8577 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 10748 LenP2D= 33373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.94D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00216 0.00401 0.00570 0.00777 0.00866 0.00940 0.01128 0.01361 0.01432 0.01609 0.01711 0.01833 0.02177 0.02183 0.02201 0.02208 0.02268 0.02298 0.02503 0.02643 0.02790 0.02975 0.04555 0.05603 0.05710 0.05901 0.06596 0.07068 0.07133 0.07225 0.07480 0.07582 0.09247 0.10077 0.10204 0.10368 0.10722 0.10813 0.10851 0.11194 0.11348 0.12932 0.13624 0.14276 0.14748 0.15593 0.15863 0.15918 0.15992 0.15997 0.16006 0.16018 0.16030 0.16046 0.16058 0.16075 0.16186 0.16214 0.16240 0.16334 0.16816 0.18055 0.19111 0.21417 0.22032 0.23249 0.23657 0.23757 0.24150 0.24772 0.25139 0.25176 0.26662 0.27004 0.27790 0.30732 0.32857 0.33603 0.33806 0.33871 0.33961 0.33999 0.34024 0.34056 0.34122 0.34140 0.34165 0.34172 0.34194 0.34198 0.34225 0.34300 0.34316 0.34345 0.34413 0.34455 0.34557 0.34947 0.35170 0.35375 0.36000 0.36425 0.37325 0.37634 0.38743 0.39276 0.41354 0.41711 0.42422 0.42587 0.44526 0.45524 0.46863 0.47927 0.49662 0.50092 0.54991 0.59091 0.71910 RFO step: Lambda=-3.60498397D-07. 1 2 3 0.00194513 0.00000348 0.00000000 0.00000283 0.00000004 0.00000004 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 2.77247 2.76553 2.66136 2.76801 2.64938 2.78259 2.66792 2.79312 2.80025 2.79217 2.79103 2.90133 2.08820 2.11453 2.09875 2.10225 2.87110 2.65868 2.67105 2.10698 2.10337 2.67837 2.06965 2.66673 2.06227 2.70050 2.69109 2.11744 2.08745 2.08510 2.08834 2.11685 2.08685 2.07928 2.09133 2.09208 2.08034 2.09281 2.08211 2.08097 2.08274 2.09531 1.95701 2.04599 2.10615 2.03453 1.97596 1.96471 1.94909 1.95052 1.89521 1.96432 1.87906 1.90202 1.86902 1.86283 1.93417 1.91464 1.91327 1.94940 1.89000 2.08417 2.10578 2.09308 1.91581 1.90862 1.91939 1.92100 1.92448 1.87410 2.10812 2.12547 2.04953 2.08744 2.06544 2.13031 2.15599 2.01019 2.11680 1.99320 2.19307 2.09593 2.12769 2.08562 2.06482 1.97254 1.91129 1.92901 1.88559 1.88408 1.87847 1.91156 1.98212 1.91622 1.88106 1.88397 1.88615 1.83419 1.93897 1.94471 1.91747 1.91687 1.91045 1.94110 1.93820 1.82212 1.91141 1.93603 1.91362 1.83582 1.92923 1.92948 1.92840 1.91862 1.92085 3.13213 1.04985 -1.03621 3.10470 0.99562 -1.05825 -0.06900 3.05145 -3.09495 -1.02213 1.11313 -2.68264 0.50688 -1.29268 0.84072 2.90159 1.10484 -2.14653 3.12130 -1.08017 1.05106 -1.32221 2.89082 0.82475 2.72974 0.65958 -1.40649 -1.11443 3.06577 0.99922 1.12491 -0.97807 -3.04462 -3.05123 1.12818 -0.98547 0.98663 -1.11714 3.05238 -3.11864 -1.02285 1.07196 -1.03890 1.05689 -3.13148 0.98258 3.07837 -1.11000 2.95297 -1.22863 0.83578 -0.20729 1.89430 -2.32447 3.11848 -0.03504 -0.00458 3.12508 -3.10653 0.03365 0.01630 -3.12670 -3.10736 -0.01077 0.04566 -3.14094 3.10626 -0.01295 -0.03387 3.13011 -0.09009 -3.12316 3.03088 -0.00219 0.06927 3.10503 -3.02180 0.01396 0.00001 -0.00017 0.00009 0.00004 0.00010 -0.00004 0.00002 -0.00004 0.00005 0.00001 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00004 -0.00006 0.00000 0.00003 -0.00007 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00006 -0.00002 0.00008 -0.00004 -0.00005 0.00010 -0.00005 -0.00002 -0.00002 -0.00004 0.00003 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00006 0.00004 0.00002 0.00002 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00004 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00006 0.00009 0.00001 0.00010 0.00016 0.00012 0.00005 -0.00014 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00007 0.00002 -0.00003 -0.00005 0.00001 -0.00005 0.00000 0.00005 0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00016 -0.00007 0.00014 -0.00014 -0.00002 0.00014 -0.00010 0.00003 -0.00006 -0.00007 0.00006 -0.00004 -0.00006 0.00002 0.00002 0.00010 -0.00004 -0.00010 0.00009 0.00001 0.00001 0.00008 0.00006 -0.00005 -0.00008 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00003 -0.00005 -0.00002 0.00003 -0.00001 -0.00005 0.00005 0.00000 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0.00019 0.00022 -0.00028 -0.00026 -0.00048 -0.00029 0.00000 0.00019 -0.00042 0.00041 -0.00044 0.00039 0.00011 0.00017 -0.00008 -0.00003 0.00001 0.00000 -0.00004 -0.00004 0.00068 0.00068 -0.00024 -0.00024 2.77247 2.76501 2.66156 2.76809 2.64959 2.78253 2.66801 2.79298 2.80030 2.79223 2.79113 2.90133 2.08817 2.11460 2.09879 2.10223 2.87115 2.65878 2.67089 2.10703 2.10345 2.67827 2.06965 2.66673 2.06230 2.70043 2.69120 2.11748 2.08743 2.08506 2.08834 2.11689 2.08683 2.07926 2.09135 2.09210 2.08038 2.09283 2.08210 2.08095 2.08276 2.09538 1.95714 2.04585 2.10618 2.03440 1.97599 1.96449 1.94867 1.95075 1.89514 1.96425 1.87906 1.90185 1.86909 1.86302 1.93418 1.91441 1.91333 1.94934 1.89002 2.08407 2.10589 2.09308 1.91588 1.90880 1.91961 1.92084 1.92435 1.87392 2.10812 2.12530 2.04971 2.08746 2.06564 2.13008 2.15602 2.01014 2.11682 1.99311 2.19320 2.09593 2.12771 2.08562 2.06480 1.97240 1.91120 1.92911 1.88563 1.88407 1.87858 1.91172 1.98197 1.91616 1.88107 1.88401 1.88616 1.83411 1.93899 1.94471 1.91755 1.91691 1.91038 1.94132 1.93822 1.82202 1.91116 1.93603 1.91374 1.83589 1.92942 1.92933 1.92820 1.91860 1.92095 3.13257 1.05009 -1.03586 3.10280 0.99375 -1.06013 -0.06993 3.05047 -3.09514 -1.02225 1.11294 -2.68462 0.50403 -1.29105 0.84221 2.90317 1.10490 -2.14648 3.12631 -1.07526 1.05613 -1.32115 2.89178 0.82572 2.73155 0.66130 -1.40477 -1.11392 3.06639 0.99970 1.12478 -0.97809 -3.04479 -3.05188 1.12751 -0.98602 0.98649 -1.11731 3.05235 -3.11751 -1.02156 1.07329 -1.03772 1.05823 -3.13010 0.98376 3.07971 -1.10863 2.95049 -1.23093 0.83307 -0.20929 1.89247 -2.32671 3.11867 -0.03482 -0.00486 3.12483 -3.10701 0.03336 0.01630 -3.12651 -3.10778 -0.01036 0.04522 -3.14055 3.10637 -0.01278 -0.03396 3.13008 -0.09008 -3.12315 3.03084 -0.00223 0.06995 3.10571 -3.02204 0.01372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000028 0.007659 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.753555e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 9 12 17 13 18 14 19 6 15 16 7 20 21 22 23 9 10 11 24 25 13 26 12 27 14 14 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4671 1.4635 1.4083 1.4648 1.402 1.4725 1.4118 1.4781 1.4818 1.4776 1.4769 1.5353 1.105 1.119 1.1106 1.1125 1.5193 1.4069 1.4135 1.115 1.1131 1.4173 1.0952 1.4112 1.0913 1.429 1.4241 1.1205 1.1046 1.1034 1.1051 1.1202 1.1043 1.1003 1.1067 1.1071 1.1009 1.1075 1.1018 1.1012 1.1021 1.1088 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 12 13 14 6 6 15 5 5 5 7 7 20 1 1 1 6 6 22 9 9 10 1 1 1 8 8 24 8 8 13 8 8 12 2 2 11 3 3 10 4 4 12 5 5 5 28 28 29 5 5 5 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 17 18 19 15 16 16 7 20 21 20 21 21 6 22 23 22 23 23 10 11 11 8 24 25 24 25 25 13 26 26 12 27 27 11 14 14 10 14 14 12 13 13 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 112.1286 117.2264 120.6735 116.5702 113.2144 112.5696 111.6746 111.7564 108.5876 112.5472 107.6624 108.9776 107.0868 106.7321 110.82 109.7009 109.622 111.6921 108.2888 119.4141 120.6525 119.9248 109.768 109.3557 109.9732 110.0651 110.2644 107.3782 120.7866 121.7806 117.4295 119.6015 118.3408 122.0577 123.5292 115.1756 121.284 114.2021 125.6537 120.0879 121.9074 119.497 118.3057 113.0183 109.509 110.5241 108.0363 107.9497 107.6282 109.5246 113.5671 109.7914 107.7771 107.9432 108.0685 105.0911 111.0949 111.4238 109.8628 109.8283 109.4607 111.217 111.0509 104.3998 109.5154 110.9266 109.6424 105.1846 110.5368 110.5511 110.4891 109.9286 110.0565 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 7 7 7 17 17 12 12 12 18 18 13 13 13 19 19 14 14 14 15 15 15 16 16 16 6 6 6 16 16 16 6 6 6 15 15 15 5 5 5 20 20 20 21 21 21 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 26 26 8 8 27 27 2 2 11 11 3 3 10 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 9 9 9 12 12 17 17 17 13 13 18 18 18 14 14 19 19 19 6 6 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 6 22 23 8 24 25 11 14 34 35 36 10 14 37 38 39 12 13 40 41 42 7 20 21 7 20 21 28 29 30 28 29 30 31 32 33 31 32 33 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 13 26 13 26 12 27 12 27 3 14 3 14 2 14 2 14 4 13 4 13 4 12 4 179.458 60.1519 -59.3705 177.886 57.0447 -60.6333 -3.9536 174.835 -177.3276 -58.5635 63.7777 -153.7039 29.0421 -74.0652 48.1699 166.2489 63.3027 -122.9873 178.8373 -61.8892 60.2215 -75.7568 165.6317 47.255 156.4024 37.791 -80.5858 -63.8523 175.6558 57.2511 64.4528 -56.0391 -174.4437 -174.8225 64.6402 -56.4635 56.5297 -64.0075 174.8887 -178.6851 -58.6052 61.4189 -59.5247 60.5552 -179.4208 56.2974 176.3774 -63.5986 169.1929 -70.3951 47.8869 -11.8766 108.5354 -133.1826 178.676 -2.0075 -0.2624 179.054 -177.9909 1.9282 0.9341 -179.1467 -178.0386 -0.6173 2.616 -179.9626 177.9753 -0.7418 -1.9407 179.3422 -5.1617 -178.9438 173.6566 -0.1255 3.9689 177.9051 -173.1363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:15,16,17,18,19,6,7,11,10,9,8,12,13,14,5,2,3,4,1/E:(1,2)(3,4)(8,9)(12,13)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:42OOOONCCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s1s8;s8;s8;s2s11;s3s10;s4s12s13;s5;s5;s2;s3;s4;s6;s6;s7;s7;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.457104 0.000000 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2.483561 7.717973 6.252740 5.622273 2.441275 3.839691 2.812463 1.411172 0.000000 4.888433 3.701390 1.401990 2.449693 8.624336 7.283501 6.202068 2.455507 3.839543 1.417331 2.837498 2.449503 0.000000 5.072121 2.395374 2.514163 1.411803 8.774438 7.344210 6.503878 2.851498 4.370393 2.461812 2.475472 1.429044 1.424064 0.000000 4.417158 8.919350 10.297328 10.683977 1.477555 2.470841 3.139884 6.737553 5.447209 7.946051 6.957209 8.318354 9.174263 9.355104 0.000000 4.836393 8.993509 10.887310 11.004181 1.476947 2.461132 3.782908 7.261429 6.131592 8.546347 7.262315 8.557368 9.680719 9.703066 2.444693 0.000000 4.849767 1.464769 6.201340 4.235569 7.627920 6.190818 6.145954 4.273335 5.231057 5.104562 2.862003 2.452855 4.899548 3.733765 8.207460 8.153527 0.000000 7.320028 5.307181 1.472482 2.824906 11.030778 9.706605 8.599176 4.912909 6.212632 3.699549 5.219156 4.451172 2.498013 3.046336 11.624289 12.059878 6.723616 0.000000 7.148158 2.940446 4.034670 1.478054 10.701146 9.230632 8.611250 5.162095 6.660230 4.795061 4.473871 3.126852 3.572637 2.458575 11.403627 11.431673 4.309294 3.557274 0.000000 2.615315 6.643699 8.494740 8.540782 2.112062 1.105030 2.146577 4.907386 3.984897 6.206689 4.849262 6.126014 7.257625 7.240831 3.396455 2.542400 5.982485 9.598929 8.937098 0.000000 2.614115 6.395071 8.558466 8.428789 2.172437 1.118963 2.174083 4.885224 3.998465 6.258645 4.696876 5.970371 7.276528 7.169101 2.687660 2.933630 5.588840 9.746529 8.993552 1.788793 0.000000 2.131718 7.125975 7.436461 8.312063 2.743708 2.176206 1.110610 4.118117 2.708850 5.119978 4.777441 6.163027 6.441624 6.904831 3.564107 3.946816 6.912127 8.708449 8.999068 2.480644 3.096158 0.000000 2.119071 6.918125 7.483608 8.199198 2.798264 2.203948 1.112465 4.073039 2.686338 5.154693 4.628721 6.018446 6.445470 6.828300 2.885306 4.237580 6.609498 8.852805 9.068040 3.091991 2.559953 1.801793 0.000000 2.113395 5.599428 5.139079 6.202306 5.077066 4.066535 2.662608 2.171140 1.114964 2.908632 3.203497 4.414324 4.221285 4.849353 5.301697 6.420768 5.791961 6.556848 7.253449 4.564097 4.228938 3.036457 2.432002 0.000000 2.119764 5.785999 4.989076 6.268627 5.098507 4.086813 2.699858 2.172246 1.113056 2.759363 3.346576 4.534677 4.130005 4.873754 5.751986 6.281442 6.080183 6.279513 7.086781 4.202761 4.596057 2.499585 3.066930 1.795373 0.000000 4.160574 5.312310 2.515882 4.599626 7.618517 6.486624 5.129923 2.191334 2.758232 1.095213 3.446453 3.907172 2.153707 3.436000 8.104379 8.824161 6.182601 3.910491 5.672857 6.603938 6.728935 5.126543 5.243651 2.944044 2.652171 0.000000 2.330485 2.779723 5.322537 4.672404 5.592199 4.118895 3.717622 2.157156 2.728470 3.418498 1.091307 2.194804 3.928396 3.474527 6.216181 6.400759 2.562728 6.296301 5.224492 4.046785 3.784268 4.430233 4.210943 3.386458 3.605861 4.336436 0.000000 4.727478 8.759695 10.579711 10.698841 2.175652 2.815906 3.681720 6.987990 5.845702 8.258686 7.015159 8.307248 9.394996 9.431437 1.120502 2.789977 7.916164 11.882509 11.400414 3.726530 2.572199 4.338241 3.403930 5.678734 6.326940 8.532886 6.184642 0.000000 5.420880 10.011709 11.257632 11.750405 2.119789 3.416745 4.063336 7.740819 6.392018 8.907581 8.022288 9.394706 10.173296 10.408055 1.104630 2.663206 9.293569 12.598748 12.469829 4.216413 3.735556 4.280718 3.793920 6.218810 6.586231 8.991514 7.296243 1.800607 0.000000 4.099118 8.714254 9.669111 10.258496 2.131621 2.719385 2.816245 6.239621 4.891758 7.353092 6.621192 7.991868 8.621537 8.918910 1.103386 3.403302 8.145153 11.046421 11.094631 3.767199 2.952090 3.252184 2.209429 4.563103 5.201963 7.423393 6.008579 1.798617 1.782102 0.000000 5.761016 10.077166 11.788844 12.036797 2.119812 3.410027 4.569091 8.192060 6.973300 9.436373 8.283475 9.603173 10.623183 10.715850 2.667282 1.105100 9.248064 12.992975 12.494234 3.575385 3.915590 4.595956 4.884836 7.180333 7.042932 9.632354 7.451697 3.113910 2.406369 3.658061 0.000000 5.168387 8.855222 11.218834 11.060800 2.181556 2.817968 4.302188 7.551954 6.556085 8.901636 7.358254 8.581488 9.947311 9.820991 2.794180 1.120191 7.867902 12.360126 11.443913 2.899921 2.863612 4.694983 4.711902 6.836224 6.865623 9.291777 6.400195 2.675428 3.107030 3.821061 1.797772 0.000000 4.835169 8.830391 10.715762 10.813819 2.122590 2.689886 3.941840 7.170977 6.122317 8.424426 7.151018 8.402431 9.517756 9.525980 3.398646 1.104312 8.036489 11.812734 11.129183 2.306880 3.320779 3.931397 4.633354 6.586213 6.158372 8.716059 6.320191 3.811200 3.654993 4.232927 1.786809 1.800466 0.000000 5.919634 2.048279 6.950870 4.638690 8.513983 7.110429 7.178397 5.342754 6.330831 6.088781 3.936127 3.330681 5.727231 4.440555 9.076002 8.933684 1.100307 7.307147 4.476291 6.867832 6.443939 7.961192 7.638261 6.872660 7.175237 7.178463 3.656146 8.701583 10.151738 9.070907 10.028536 8.551646 8.809046 0.000000 4.510825 2.130061 6.394059 4.685802 7.153879 5.759656 5.714317 4.156459 4.943162 5.101436 2.831628 2.751842 5.073195 4.059365 7.559606 7.766635 1.106683 7.094353 5.047929 5.739134 5.035908 6.596235 6.026044 5.326082 5.914740 6.134430 2.376951 7.191754 8.654792 7.450199 8.835145 7.441841 7.796736 1.806347 0.000000 4.421918 2.134434 6.515723 4.816645 6.993761 5.566014 5.660282 4.219568 5.003430 5.192604 2.855897 2.794162 5.169450 4.140379 7.730086 7.401799 1.107080 7.073175 4.764180 5.200648 5.055986 6.355794 6.279110 5.714842 5.750516 6.230820 2.328776 7.499911 8.787569 7.770894 8.505991 7.141517 7.181295 1.806291 1.807412 0.000000 7.785356 5.119794 2.133872 2.392446 11.528190 10.162533 9.118435 5.361186 6.750028 4.263169 5.454067 4.482430 2.918164 3.065636 12.060117 12.548193 6.570533 1.100871 3.166727 10.085795 10.086769 9.342819 9.329636 7.035173 6.970652 4.625071 6.504906 12.225237 13.070075 11.487909 13.512760 12.763398 12.345357 7.029615 6.931593 7.071052 0.000000 7.282269 5.124160 2.136864 2.852390 10.948862 9.604884 8.589604 4.979770 6.296366 3.906946 5.165334 4.359440 2.746763 3.065773 11.669370 11.878364 6.523829 1.107467 3.149833 9.372266 9.684760 8.650749 8.977774 6.814311 6.296265 4.218107 6.193865 11.943419 12.642048 11.177381 12.829591 12.178713 11.537222 7.074446 7.045320 6.749217 1.803596 0.000000 8.040555 6.397294 2.046732 3.904965 11.697986 10.430998 9.237617 5.660944 6.831939 4.339115 6.143475 5.486992 3.339591 4.096737 12.271434 12.771728 7.802727 1.101805 4.595032 10.348879 10.540309 9.257450 9.446169 7.105107 6.775350 4.287206 7.229179 12.593682 13.207804 11.640143 13.663724 13.138082 12.523099 8.404811 8.140486 8.130450 1.814483 1.805770 0.000000 8.187470 3.787962 4.580448 2.061538 11.752430 10.279348 9.651522 6.145895 7.658791 5.680557 5.479345 4.099292 4.364875 3.340284 12.413104 12.490827 5.106308 3.844140 1.101200 10.009516 10.002390 10.058116 10.063218 8.184576 8.097573 6.500877 6.228556 12.376675 13.487441 12.082950 13.557157 12.474727 12.205707 5.105444 5.811775 5.666473 3.200377 3.541897 4.775149 0.000000 6.892628 2.267709 4.818063 2.131270 10.282378 8.802306 8.352867 5.186128 6.628213 5.117758 4.238365 2.900343 4.082576 2.768118 11.003558 10.913487 3.463713 4.550596 1.102141 8.466456 8.486232 8.818536 8.858916 7.271173 7.145770 6.100210 4.793214 10.925267 12.078684 10.783902 11.997680 10.838897 10.608969 3.494194 4.318638 3.913469 4.201221 4.119994 5.617336 1.810249 0.000000 7.180386 3.551845 3.926263 2.136510 10.715756 9.269006 8.615164 5.204009 6.651264 4.746257 4.679777 3.497910 3.583015 2.759354 11.524593 11.418329 4.870539 3.314900 1.108791 8.888052 9.157957 8.873824 9.156012 7.346567 6.911907 5.527857 5.461263 11.615291 12.560110 11.231467 12.462803 11.512589 11.026361 5.133698 5.675376 5.104114 3.216619 2.594963 4.277352 1.809534 1.811719 0.000000 0.7409708 0.1277920 0.1124242 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 10543 LenP2D= 32719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.61D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -901.348691765368 -901.441244061154 -0.092552295786 -901.623068570100 -0.181824508946 -901.638755685657 -0.015687115557 -901.648697927578 -0.009942241921 -901.649845908495 -0.001147980917 -901.649878657830 -0.000032749334 -901.649883354209 -0.000004696379 -901.649888858721 -0.000005504512 -901.649889026571 -0.000000167850 -901.649889125162 -0.000000098591 -901.649889213253 -0.000000088091 -901.649889218841 -0.000000005588 -901.649889219102 -0.000000000261 -901.649889219142 -0.000000000040 -901.649889219164 -0.000000000022 -901.649889219 16 8.988867716346e+02 -5.039013843525e+03 1.772212375000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09807572e+00 1.06058627e+00 9.07035543e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008824858 -0.006823282 0.031612436 0.034580648 0.007005810 0.011614561 0.021879302 -0.020111486 -0.022693265 0.023810791 -0.017494829 -0.012912200 -0.004241483 -0.004027972 -0.003488607 0.005863016 -0.008149295 -0.005509394 -0.007629876 -0.000004982 0.000479364 -0.014447533 -0.003973100 -0.007653093 0.015970625 0.000430831 -0.009977499 -0.004192287 -0.006244624 -0.004629623 -0.010271642 -0.001673512 -0.004122664 -0.029762001 0.007546427 -0.009061770 -0.014279459 0.005819065 -0.000606525 0.003547595 0.006564620 0.004235986 -0.013747789 -0.000986982 -0.010693430 -0.005296975 -0.009480040 -0.002062575 0.004145591 0.019987547 0.004437640 0.001239130 -0.007470856 0.011025315 0.011556994 0.007882645 0.017689504 -0.000159452 -0.005598143 0.000729967 0.004297426 0.011625044 0.007906941 -0.006469711 -0.006348516 -0.007379977 -0.007312517 0.008788102 -0.006092769 -0.002887992 0.010238486 -0.005648815 -0.001986560 -0.007443410 -0.007925712 -0.000969151 -0.005261010 -0.001418959 0.000210916 0.005460407 0.000874834 0.005250892 0.012445437 0.006630087 -0.005970277 -0.001289170 0.002199255 0.004871335 0.000671953 -0.004072673 -0.005430773 0.001266897 -0.002392963 0.000891445 0.009596998 0.011827834 0.003401414 -0.004871153 0.002293654 0.006284206 0.001106652 0.002045224 -0.006687714 -0.000065920 -0.006067250 -0.009329122 -0.001016591 0.000831513 0.002325686 0.003596674 0.008981588 -0.009062352 -0.002143869 0.004842551 0.003524420 -0.003400348 -0.003141540 0.005548128 -0.005325158 0.000465959 -0.001273154 0.008050808 0.002415904 -0.006616599 0.001119845 0.004411189 0.034580648 0.009369194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.681903357469 -901.682120317278 -0.000216959809 -901.682119616511 0.000000700767 -901.682089033776 0.000030582735 -901.682088812994 0.000000220783 -901.682089452213 -0.000000639219 -901.682089483488 -0.000000031275 -901.682089498058 -0.000000014570 -901.682089498303 -0.000000000246 -901.682089498340 -0.000000000036 -901.682089498303 0.000000000037 -901.682089498 11 8.973324483712e+02 -4.978819980790e+03 1.743366640220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788825 -18.775352 -18.771306 -18.761960 -13.991108 -9.957507 -9.954952 -9.947754 -9.947004 -9.944976 -9.938549 -9.932115 -9.930855 -9.917696 -9.910902 -9.910763 -9.908358 -9.888816 -9.888304 -0.967244 -0.952468 -0.934782 -0.932963 -0.835446 -0.768673 -0.702767 -0.680886 -0.670913 -0.640290 -0.636460 -0.630771 -0.612512 -0.589907 -0.565357 -0.531972 -0.519391 -0.513985 -0.470753 -0.456716 -0.444063 -0.438053 -0.434918 -0.420890 -0.413179 -0.410654 -0.402833 -0.399197 -0.394268 -0.392557 -0.383483 -0.382406 -0.374660 -0.372839 -0.364555 -0.348134 -0.341655 -0.333009 -0.331114 -0.324244 -0.322525 -0.310281 -0.302821 -0.294228 -0.288315 -0.272267 -0.267437 -0.264689 -0.244071 -0.217571 -0.206273 -0.178493 -0.176803 -0.161223 -0.021684 -0.013000 0.026688 0.045374 0.056585 0.067639 0.078322 0.091574 0.097146 0.098733 0.105585 0.107293 0.111010 0.112902 0.121844 0.132349 0.143917 0.147503 0.149771 0.156983 0.159339 0.163363 0.167606 0.170320 0.172989 0.177669 0.183146 0.184607 0.188243 0.190802 0.197472 0.198051 0.202862 0.203220 0.217078 0.222264 0.223398 0.224960 0.230484 0.242266 0.247667 0.251821 0.256035 0.259978 0.266723 0.270671 0.280155 0.281182 0.298965 0.300166 0.301528 0.306003 0.316717 0.317844 0.324782 0.326423 0.336020 0.347311 0.361201 0.361576 0.366308 0.368863 0.372468 0.378328 0.387997 0.397187 0.411374 0.415679 0.420104 0.435729 0.436669 0.442520 0.449399 0.464999 0.471860 0.482213 0.488177 0.494215 0.524032 0.542997 0.566162 0.579211 0.610147 0.630613 0.637387 0.648702 0.672893 0.711346 0.724616 0.744237 0.765574 0.774831 0.799849 0.805393 0.823071 0.834905 0.841653 0.857123 0.865223 0.869759 0.887308 0.903706 0.916370 0.917366 0.929950 0.944934 0.951320 0.961506 0.990017 0.998785 1.012263 1.025913 1.030530 1.039144 1.053124 1.058586 1.065672 1.075972 1.090809 1.099737 1.112361 1.121993 1.131892 1.132175 1.141540 1.150619 1.156752 1.161326 1.181419 1.198513 1.209811 1.223701 1.239188 1.257149 1.270442 1.312668 1.355459 1.387168 1.449379 1.471355 1.740759 1.760566 1.787025 1.824991 22.310594 22.502575 22.512736 22.523254 22.542246 22.545760 22.565948 22.590860 22.598073 22.603181 22.648483 22.695830 22.729393 22.809002 31.515918 41.542443 41.553066 41.566875 41.586047 29.116548 29.116889 29.117548 29.117920 22.050510 15.955694 15.956178 15.955412 15.958317 15.958195 15.958641 15.958681 15.958480 15.957797 15.957746 15.957995 15.954696 15.952763 15.953432 2.472024 2.519803 2.637824 2.469027 1.760203 1.598187 1.630260 1.712317 1.646659 1.630672 1.418201 1.604848 1.645229 1.706871 1.620530 1.636517 1.451742 1.619543 1.567263 1.394395 1.688780 1.565169 1.011073 1.375179 1.241059 1.232263 1.128638 1.191523 1.454042 1.228437 1.376454 1.287653 1.178794 1.142393 1.303124 1.264597 1.217335 1.204606 1.340663 1.225535 1.282414 1.559219 1.296739 1.839473 1.846876 2.058804 2.083218 2.063977 1.679381 2.251675 2.110915 1.739507 1.864012 1.677137 1.617807 1.699597 2.050511 1.766198 1.847107 1.898571 1.160561 1.254554 1.369033 1.479953 1.358587 1.360295 1.687957 1.423798 1.375630 1.133729 1.320041 1.403901 1.412499 1.383898 1.167034 1.429970 1.529574 1.242726 1.333728 1.604689 1.572818 1.101512 1.410979 1.226711 1.284190 1.063111 1.578678 1.439762 1.755637 1.622809 1.512587 1.692648 1.467789 1.234263 1.687604 1.466304 1.496415 1.676268 1.312943 1.545129 1.495550 1.810859 1.809807 1.503630 1.838112 1.356441 1.604662 2.143498 1.147965 1.991273 1.434149 2.079899 1.565104 1.722460 1.553074 1.909776 2.287373 2.060054 1.925968 1.625014 1.785664 1.816996 2.448109 2.253244 2.783089 1.650792 2.274653 1.890572 1.960699 1.857006 2.109377 1.717498 1.710607 1.692069 2.337166 2.697989 2.470528 2.728806 1.974077 2.308541 2.287578 2.488209 2.358085 2.449767 2.517643 2.606518 2.458157 2.588257 2.783886 2.730432 2.975224 2.688083 2.887237 2.849026 2.810781 2.931451 3.000028 2.975870 2.927817 2.847190 2.737418 2.632081 2.757183 2.903210 2.685376 2.662043 2.554234 2.621177 2.597955 2.622963 2.650802 2.659306 2.668281 2.736084 2.790569 2.626089 2.792707 2.760052 2.764956 2.894901 2.731070 2.816057 2.686816 2.782905 2.726937 3.030190 2.821211 2.608965 2.898331 3.030268 2.892176 3.213458 2.959970 3.757264 5.428488 5.327308 5.153694 5.456079 57.406649 57.396773 57.391730 57.391240 57.392553 57.392892 57.407772 57.396580 57.407636 57.395483 57.389125 57.394396 57.399801 57.385032 80.072671 105.845663 105.843109 105.841670 105.840074 8.973324483712D+02 PT9243.900S 2017-04-29T02:40:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.251400 -0.247786 -0.267465 -0.252035 -0.051252 -0.394789 -0.258121 0.611783 -0.443160 -0.608002 -0.618308 0.279706 0.294613 0.032393 -0.656974 -0.631771 -0.561484 -0.532646 -0.535504 0.239459 0.190698 0.201911 0.201344 0.182994 0.194099 0.260142 0.255604 0.196097 0.223015 0.237342 0.228933 0.191654 0.230599 0.249968 0.227051 0.225818 0.221165 0.216606 0.234553 0.230900 0.248115 0.204137 0.00000 -9.95751 -9.95495 -9.94775 -9.94700 -9.94498 -9.93855 -9.93212 -9.93086 -9.91770 -9.91090 -9.91076 -9.90836 -9.88882 -9.88830 -0.96724 -0.95247 -0.93478 -0.93296 -0.83545 -0.76867 -0.70277 -0.68089 -0.67091 -0.64029 -0.63646 -0.63077 -0.61251 -0.58991 -0.56536 -0.53197 -0.51939 -0.51398 -0.47075 -0.45672 -0.44406 -0.43805 -0.43492 -0.42089 -0.41318 -0.41065 -0.40283 -0.39920 -0.39427 -0.39256 -0.38348 -0.38241 -0.37466 -0.37284 -0.36456 -0.34813 -0.34166 -0.33301 -0.33111 -0.32424 -0.32252 -0.31028 -0.30282 -0.29423 -0.28831 -0.27227 -0.26744 -0.26469 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1.09081 1.09974 1.11236 1.12199 1.13189 1.13217 1.14154 1.15062 1.15675 1.16133 1.18142 1.19851 1.20981 1.22370 1.23919 1.25715 1.27044 1.31267 1.35546 1.38717 1.44938 1.47135 1.74076 1.76057 1.78703 1.82499 22.31059 22.50258 22.51274 22.52325 22.54225 22.54576 22.56595 22.59086 22.59807 22.60318 22.64848 22.69583 22.72939 22.80900 31.51592 41.54244 41.55307 41.56688 41.58605 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78883 -18.77535 -18.77131 -18.76196 -13.99111 -9.95751 -9.95495 -9.94775 -9.94700 -9.94498 -9.93855 -9.93212 -9.93086 -9.91770 -9.91090 -9.91076 -9.90836 -9.88882 -9.88830 -0.96724 -0.95247 -0.93478 -0.93296 -0.83545 -0.76867 -0.70277 -0.68089 -0.67091 -0.64029 -0.63646 -0.63077 -0.61251 -0.58991 -0.56536 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 40 H 1S 2S 41 H 1S 2S 42 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85940 0.94074 0.92327 0.95839 1.21166 1.24472 0.19166 0.41112 0.42538 1.13232 0.85938 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H H H H H H H H H H -0.298699 -0.288748 -0.287308 -0.295044 -0.093885 -0.365481 -0.240305 0.462049 -0.358690 -0.557127 -0.580719 0.295390 0.252246 0.044940 -0.613953 -0.612816 -0.533273 -0.499645 -0.522497 0.223109 0.192062 0.205774 0.188409 0.202789 0.204883 0.254291 0.289643 0.188862 0.223925 0.222156 0.221431 0.187630 0.228236 0.238636 0.229180 0.223365 0.252574 0.201673 0.223786 0.226684 0.264423 0.200041 0.00000 -6.91663969e-01 4.40791904e-01 7.75707982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7580 1.1204 1.9717 2.8694 -100.7099 -107.9501 -111.9715 -8.4019 11.1893 3.3303 6.1672 -1.0729 -5.0943 -8.4019 11.1893 3.3303 75.8923 22.3560 -26.6320 33.3165 1.9606 24.5247 13.7485 11.2742 1.7001 -4.4780 -9285.3485 -1391.1030 -736.7363 178.9369 32.0762 599.8038 -257.6962 -92.6227 -295.3234 -1899.8724 -1742.4131 -359.8157 -97.2961 -12.6471 227.0612 0 -901.6820895 4.19E-9 5.159E-5 4.5851859,-0.7976921,-3.7874938,-6.2466269,8.3189485,2.4760232 C01 [X(C14H23N1O4)] -0.691664 0.4407919 0.775708 @ 0.000108443 -0.000165061 -0.000094659 0.000093873 0.000049623 0.000049848 0.000041753 -0.000194020 0.000051690 0.000062025 -0.000064061 0.000031031 0.000004958 -0.000078583 -0.000008379 0.000011382 0.000005360 0.000030626 -0.000002172 0.000048618 0.000028178 0.000023810 0.000132685 -0.000016938 -0.000138342 0.000170698 0.000108984 0.000116005 -0.000041364 0.000018487 -0.000017633 -0.000112286 -0.000044899 -0.000065800 -0.000094222 0.000001452 -0.000097251 0.000114984 -0.000084153 -0.000039407 0.000089903 0.000071992 -0.000032383 0.000000688 -0.000047532 -0.000036840 0.000032306 0.000019209 -0.000012174 0.000049040 0.000003476 -0.000029579 0.000043145 -0.000105316 -0.000029169 0.000015979 -0.000062182 -0.000018676 -0.000024100 -0.000020627 -0.000000442 0.000016062 -0.000019094 0.000000292 -0.000009639 -0.000006114 0.000039458 0.000007829 0.000006961 0.000012602 -0.000019615 -0.000006955 0.000003685 -0.000036159 -0.000017976 -0.000020139 0.000017504 -0.000018441 0.000024103 0.000036776 0.000007899 -0.000000326 0.000000254 0.000016895 0.000008482 0.000007209 0.000025708 -0.000011885 0.000016790 0.000018159 -0.000006462 0.000004682 -0.000003528 0.000013222 0.000005332 -0.000002770 0.000010820 -0.000006536 -0.000014334 0.000001717 -0.000021872 0.000006940 -0.000014352 -0.000000380 0.000011015 -0.000019678 -0.000022690 0.000000672 0.000017124 0.000011232 0.000035491 -0.000002962 0.000008514 0.000016699 0.000004589 0.000020151 -0.000022686 -0.000010547 0.000016158 0.000008662 0.000001895 -0.000009396 0.000021905 0.000005981 -0.000021541 0.000004603 246.15409999999986 AuxInfo=1/0/N:15,16,17,18,19,6,7,11,10,9,8,12,13,14,5,2,3,4,1/E:(1,2)(3,4)(8,9)(12,13)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:42OOOONCCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s1s8;s8;s8;s2s11;s3s10;s4s12s13;s5;s5;s2;s3;s4;s6;s6;s7;s7;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000026084 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:15,16,17,18,19,6,7,11,10,9,8,12,13,14,5,2,3,4,1/E:(1,2)(3,4)(8,9)(12,13)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:42OOOONCCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s1s8;s8;s8;s2s11;s3s10;s4s12s13;s5;s5;s2;s3;s4;s6;s6;s7;s7;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2865.inp" -scrdir="/scratch/" chk=000026084-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000068 0.088450 0.026641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.4388132175 236 548 236 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:15,16,17,18,19,6,7,11,10,9,8,12,13,14,5,2,3,4,1/E:(1,2)(3,4)(8,9)(12,13)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:42OOOONCCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s1s8;s8;s8;s2s11;s3s10;s4s12s13;s5;s5;s2;s3;s4;s6;s6;s7;s7;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.057421 0.000000 6.092022 4.907823 0.000000 6.448930 2.777616 2.938912 0.000000 3.744246 8.317744 9.780241 10.119246 0.000000 2.409699 6.841504 8.499130 8.672124 1.481829 0.000000 1.467130 6.484339 7.310842 7.890413 2.497915 1.535317 0.000000 2.440090 3.756168 3.679870 4.258501 6.174112 4.843887 3.765065 0.000000 1.463455 5.031602 4.889213 5.775709 4.922468 3.746938 2.431403 1.519320 0.000000 3.746042 4.218509 2.367200 3.743491 7.415308 6.150982 4.944524 1.406912 2.527313 0.000000 2.752705 2.484012 4.233195 3.771012 6.353194 4.903999 4.211989 1.413457 2.548707 2.441588 0.000000 4.160997 1.408328 3.776945 2.483561 7.717974 6.252740 5.622273 2.441275 3.839691 2.812464 1.411173 0.000000 4.888433 3.701390 1.401989 2.449693 8.624336 7.283501 6.202068 2.455507 3.839543 1.417331 2.837498 2.449504 0.000000 5.072121 2.395373 2.514163 1.411803 8.774438 7.344210 6.503877 2.851497 4.370393 2.461811 2.475472 1.429043 1.424064 0.000000 4.417157 8.919350 10.297328 10.683977 1.477555 2.470840 3.139884 6.737553 5.447210 7.946051 6.957209 8.318354 9.174262 9.355104 0.000000 4.836393 8.993510 10.887310 11.004181 1.476947 2.461132 3.782909 7.261430 6.131593 8.546347 7.262315 8.557369 9.680720 9.703066 2.444692 0.000000 4.849767 1.464769 6.201339 4.235569 7.627921 6.190818 6.145954 4.273335 5.231057 5.104562 2.862004 2.452855 4.899549 3.733765 8.207460 8.153527 0.000000 7.320028 5.307180 1.472482 2.824906 11.030778 9.706605 8.599176 4.912909 6.212632 3.699550 5.219157 4.451172 2.498013 3.046336 11.624289 12.059879 6.723616 0.000000 7.148158 2.940446 4.034669 1.478055 10.701147 9.230632 8.611250 5.162095 6.660230 4.795062 4.473872 3.126852 3.572638 2.458576 11.403627 11.431674 4.309294 3.557273 0.000000 2.615315 6.643700 8.494740 8.540782 2.112062 1.105031 2.146577 4.907386 3.984897 6.206689 4.849261 6.126015 7.257625 7.240830 3.396455 2.542401 5.982485 9.598930 8.937098 0.000000 2.614115 6.395071 8.558466 8.428789 2.172438 1.118963 2.174084 4.885225 3.998465 6.258645 4.696876 5.970371 7.276528 7.169101 2.687660 2.933630 5.588840 9.746529 8.993553 1.788793 0.000000 2.131717 7.125975 7.436461 8.312063 2.743708 2.176206 1.110610 4.118117 2.708850 5.119977 4.777440 6.163028 6.441624 6.904830 3.564107 3.946816 6.912127 8.708449 8.999068 2.480644 3.096158 0.000000 2.119072 6.918125 7.483608 8.199198 2.798264 2.203948 1.112466 4.073040 2.686338 5.154692 4.628720 6.018446 6.445469 6.828300 2.885306 4.237581 6.609498 8.852805 9.068041 3.091992 2.559953 1.801794 0.000000 2.113395 5.599428 5.139079 6.202306 5.077066 4.066535 2.662608 2.171141 1.114964 2.908632 3.203497 4.414325 4.221285 4.849353 5.301697 6.420768 5.791961 6.556849 7.253450 4.564097 4.228938 3.036457 2.432002 0.000000 2.119764 5.785998 4.989075 6.268626 5.098507 4.086813 2.699857 2.172246 1.113055 2.759363 3.346575 4.534678 4.130004 4.873754 5.751986 6.281442 6.080183 6.279513 7.086781 4.202762 4.596057 2.499585 3.066930 1.795373 0.000000 4.160575 5.312310 2.515882 4.599626 7.618517 6.486624 5.129923 2.191335 2.758232 1.095214 3.446453 3.907173 2.153707 3.436000 8.104379 8.824161 6.182602 3.910491 5.672857 6.603938 6.728935 5.126543 5.243652 2.944045 2.652171 0.000000 2.330486 2.779723 5.322537 4.672403 5.592199 4.118895 3.717623 2.157157 2.728470 3.418497 1.091307 2.194804 3.928396 3.474526 6.216181 6.400760 2.562728 6.296301 5.224492 4.046785 3.784269 4.430234 4.210944 3.386458 3.605861 4.336437 0.000000 4.727478 8.759695 10.579711 10.698842 2.175652 2.815906 3.681721 6.987990 5.845702 8.258686 7.015159 8.307249 9.394996 9.431436 1.120502 2.789977 7.916164 11.882509 11.400414 3.726530 2.572199 4.338241 3.403930 5.678734 6.326940 8.532886 6.184643 0.000000 5.420879 10.011709 11.257632 11.750405 2.119789 3.416745 4.063336 7.740819 6.392018 8.907580 8.022288 9.394706 10.173296 10.408054 1.104629 2.663206 9.293568 12.598748 12.469829 4.216413 3.735556 4.280718 3.793919 6.218810 6.586230 8.991514 7.296243 1.800607 0.000000 4.099119 8.714254 9.669111 10.258496 2.131621 2.719386 2.816246 6.239621 4.891759 7.353091 6.621192 7.991869 8.621537 8.918910 1.103386 3.403302 8.145153 11.046421 11.094631 3.767199 2.952090 3.252184 2.209429 4.563103 5.201963 7.423393 6.008579 1.798617 1.782101 0.000000 5.761016 10.077166 11.788844 12.036797 2.119811 3.410027 4.569091 8.192060 6.973300 9.436373 8.283475 9.603173 10.623183 10.715850 2.667282 1.105100 9.248064 12.992976 12.494234 3.575385 3.915590 4.595956 4.884836 7.180333 7.042932 9.632354 7.451697 3.113910 2.406370 3.658062 0.000000 5.168387 8.855222 11.218834 11.060800 2.181556 2.817968 4.302189 7.551954 6.556085 8.901636 7.358253 8.581489 9.947311 9.820991 2.794180 1.120191 7.867902 12.360127 11.443913 2.899921 2.863612 4.694983 4.711903 6.836224 6.865623 9.291777 6.400196 2.675429 3.107031 3.821062 1.797773 0.000000 4.835169 8.830391 10.715761 10.813819 2.122590 2.689886 3.941839 7.170977 6.122317 8.424425 7.151017 8.402431 9.517755 9.525980 3.398645 1.104312 8.036488 11.812734 11.129183 2.306880 3.320779 3.931396 4.633354 6.586213 6.158372 8.716059 6.320191 3.811200 3.654993 4.232927 1.786809 1.800466 0.000000 5.919635 2.048280 6.950870 4.638691 8.513984 7.110429 7.178397 5.342755 6.330831 6.088781 3.936128 3.330681 5.727232 4.440555 9.076002 8.933684 1.100307 7.307147 4.476291 6.867832 6.443939 7.961192 7.638261 6.872660 7.175237 7.178464 3.656146 8.701583 10.151738 9.070907 10.028536 8.551646 8.809046 0.000000 4.510825 2.130061 6.394059 4.685801 7.153880 5.759656 5.714317 4.156459 4.943161 5.101435 2.831628 2.751841 5.073195 4.059365 7.559606 7.766636 1.106682 7.094353 5.047929 5.739134 5.035908 6.596235 6.026044 5.326082 5.914740 6.134430 2.376950 7.191754 8.654792 7.450199 8.835145 7.441841 7.796736 1.806347 0.000000 4.421917 2.134435 6.515723 4.816645 6.993761 5.566014 5.660281 4.219567 5.003429 5.192603 2.855897 2.794162 5.169450 4.140379 7.730086 7.401799 1.107081 7.073175 4.764180 5.200648 5.055986 6.355793 6.279110 5.714842 5.750515 6.230820 2.328775 7.499911 8.787568 7.770893 8.505991 7.141517 7.181294 1.806292 1.807412 0.000000 7.785356 5.119794 2.133872 2.392446 11.528190 10.162533 9.118435 5.361186 6.750028 4.263170 5.454067 4.482430 2.918164 3.065636 12.060117 12.548194 6.570534 1.100870 3.166727 10.085795 10.086770 9.342819 9.329636 7.035173 6.970652 4.625071 6.504906 12.225237 13.070075 11.487910 13.512761 12.763398 12.345357 7.029616 6.931593 7.071053 0.000000 7.282269 5.124159 2.136864 2.852390 10.948862 9.604884 8.589604 4.979770 6.296366 3.906946 5.165334 4.359440 2.746763 3.065773 11.669370 11.878364 6.523829 1.107468 3.149833 9.372266 9.684760 8.650748 8.977774 6.814311 6.296265 4.218107 6.193865 11.943419 12.642047 11.177381 12.829591 12.178713 11.537221 7.074446 7.045320 6.749217 1.803596 0.000000 8.040555 6.397294 2.046732 3.904965 11.697986 10.430997 9.237617 5.660943 6.831938 4.339115 6.143475 5.486993 3.339590 4.096737 12.271434 12.771729 7.802728 1.101806 4.595031 10.348878 10.540309 9.257450 9.446169 7.105107 6.775349 4.287206 7.229179 12.593682 13.207803 11.640143 13.663724 13.138082 12.523099 8.404811 8.140485 8.130450 1.814483 1.805770 0.000000 8.187470 3.787962 4.580447 2.061537 11.752430 10.279347 9.651522 6.145894 7.658790 5.680557 5.479345 4.099291 4.364875 3.340283 12.413103 12.490827 5.106308 3.844139 1.101199 10.009516 10.002390 10.058115 10.063217 8.184575 8.097573 6.500877 6.228555 12.376675 13.487440 12.082950 13.557157 12.474727 12.205707 5.105444 5.811774 5.666473 3.200377 3.541897 4.775149 0.000000 6.892628 2.267710 4.818062 2.131270 10.282379 8.802306 8.352867 5.186128 6.628213 5.117758 4.238365 2.900343 4.082577 2.768118 11.003559 10.913488 3.463713 4.550596 1.102141 8.466456 8.486232 8.818536 8.858916 7.271173 7.145770 6.100210 4.793214 10.925267 12.078684 10.783902 11.997680 10.838898 10.608969 3.494195 4.318638 3.913470 4.201221 4.119994 5.617336 1.810248 0.000000 7.180386 3.551844 3.926262 2.136509 10.715756 9.269005 8.615164 5.204008 6.651263 4.746257 4.679777 3.497909 3.583015 2.759354 11.524593 11.418330 4.870539 3.314901 1.108790 8.888051 9.157957 8.873823 9.156012 7.346567 6.911907 5.527857 5.461262 11.615291 12.560109 11.231467 12.462803 11.512589 11.026361 5.133698 5.675375 5.104114 3.216619 2.594963 4.277353 1.809533 1.811718 0.000000 C14H23NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:15,16,17,18,19,6,7,11,10,9,8,12,13,14,5,2,3,4,1/E:(1,2)(3,4)(8,9)(12,13)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:42OOOONCCC3CC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s1s8;s8;s8;s2s11;s3s10;s4s12s13;s5;s5;s2;s3;s4;s6;s6;s7;s7;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7409709 0.1277920 0.1124242 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 10543 LenP2D= 32719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.61D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -901.407876263969 -901.486828256453 -0.078951992484 -901.650975666302 -0.164147409849 -901.666648840677 -0.015673174375 -901.680571837726 -0.013922997050 -901.681829400703 -0.001257562977 -901.681877769653 -0.000048368950 -901.681885159802 -0.000007390148 -901.682014921609 -0.000129761807 -901.682014894545 0.000000027064 -901.682015234015 -0.000000339470 -901.682015333954 -0.000000099939 -901.682015343331 -0.000000009377 -901.682015343831 -0.000000000500 -901.682015343869 -0.000000000038 -901.682015343869 0.000000000000 -901.682015344 16 8.973328553340e+02 -4.978820847638e+03 1.743367163743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730822. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.15D+02 9.32D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.15D+02 2.52D+00. 126 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 4.45D-01 4.58D-02. 126 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.75D-04 9.70D-04. 68 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 9.12D-09 7.05D-06. 4 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 6.02D-13 7.48D-08. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.56D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 578 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.786 -4.583 187.017 6.375 0.303 115.474 357.360 -0.929 342.383 4.813 -1.066 185.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2905.200S 2017-04-29T02:52:39.000+02:00 -18.78882 -18.77534 -18.77130 -18.76197 -13.99108 -9.95749 -9.95494 -9.94775 -9.94700 -9.94498 -9.93855 -9.93211 -9.93086 -9.91769 -9.91090 -9.91076 -9.90835 -9.88880 -9.88830 -0.96724 -0.95246 -0.93478 -0.93296 -0.83544 -0.76866 -0.70277 -0.68088 -0.67091 -0.64029 -0.63646 -0.63077 -0.61251 -0.58991 -0.56536 -0.53197 -0.51939 -0.51398 -0.47075 -0.45671 -0.44406 -0.43805 -0.43491 -0.42089 -0.41318 -0.41065 -0.40283 -0.39920 -0.39427 -0.39255 -0.38348 -0.38240 -0.37466 -0.37284 -0.36455 -0.34813 -0.34165 -0.33300 -0.33111 -0.32424 -0.32252 -0.31028 -0.30282 -0.29422 -0.28831 -0.27226 -0.26744 -0.26469 -0.24406 -0.21756 -0.20627 -0.17849 -0.17680 -0.16121 -0.02168 -0.01299 0.02669 0.04538 0.05659 0.06764 0.07833 0.09158 0.09715 0.09874 0.10559 0.10729 0.11101 0.11291 0.12185 0.13236 0.14391 0.14750 0.14977 0.15698 0.15934 0.16337 0.16761 0.17032 0.17299 0.17768 0.18315 0.18461 0.18825 0.19082 0.19748 0.19804 0.20287 0.20322 0.21709 0.22227 0.22341 0.22497 0.23049 0.24227 0.24767 0.25185 0.25605 0.25998 0.26679 0.27066 0.28016 0.28119 0.29898 0.30019 0.30154 0.30600 0.31673 0.31784 0.32482 0.32642 0.33605 0.34731 0.36123 0.36159 0.36631 0.36888 0.37246 0.37834 0.38799 0.39721 0.41139 0.41575 0.42014 0.43573 0.43667 0.44258 0.44943 0.46502 0.47188 0.48222 0.48820 0.49424 0.52404 0.54303 0.56618 0.57924 0.61015 0.63063 0.63742 0.64872 0.67293 0.71135 0.72461 0.74423 0.76557 0.77483 0.79986 0.80539 0.82307 0.83491 0.84166 0.85712 0.86522 0.86977 0.88731 0.90371 0.91637 0.91737 0.92995 0.94494 0.95132 0.96150 0.99002 0.99878 1.01227 1.02591 1.03053 1.03915 1.05312 1.05859 1.06568 1.07598 1.09081 1.09973 1.11236 1.12199 1.13190 1.13215 1.14153 1.15060 1.15674 1.16131 1.18141 1.19849 1.20980 1.22368 1.23917 1.25716 1.27044 1.31269 1.35542 1.38718 1.44937 1.47138 1.74078 1.76057 1.78700 1.82503 22.31060 22.50258 22.51274 22.52326 22.54225 22.54576 22.56595 22.59086 22.59808 22.60318 22.64849 22.69583 22.72940 22.80901 31.51594 41.54244 41.55307 41.56688 41.58606 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.298740 -0.288804 -0.287351 -0.294978 -0.093888 -0.365390 -0.240375 0.461960 -0.358599 -0.557327 -0.580640 0.295649 0.252400 0.044673 -0.613995 -0.612758 -0.533248 -0.499583 -0.522538 0.223116 0.192044 0.205744 0.188413 0.202806 0.204882 0.254355 0.289644 0.188860 0.223937 0.222154 0.221407 0.187612 0.228221 0.238628 0.229160 0.223370 0.252551 0.201656 0.223783 0.226687 0.264449 0.200053 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 O O N C C C C C C C C C C C C C C -0.298740 -0.288804 -0.287351 -0.294978 -0.093888 0.049770 0.153783 0.461960 0.049088 -0.302971 -0.290996 0.295649 0.252400 0.044673 0.020956 0.024482 0.157910 0.178406 0.168651 0.00000 -7.29459440e-01 7.12033518e-01 4.84661983e-01 2.42785791e+02 -4.58299073e+00 1.87016527e+02 6.37494415e+00 3.02968339e-01 1.15474114e+02 -28.1749 -6.0026 -4.8858 0.0006 0.0010 0.0010 6.4747 12.6301 35.8908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.0940 12.4886 35.8588 45.2620 53.6723 63.2751 85.4402 104.3467 111.3834 115.8174 132.4275 154.5406 173.2018 181.4416 190.3096 192.0638 208.8887 214.7405 221.5198 236.7666 264.4026 275.5646 307.6791 308.4513 351.9280 369.0167 384.2736 425.0189 440.8301 466.2673 474.6367 525.9116 577.7516 583.9850 620.4814 642.9859 723.9766 751.6651 810.0915 819.0784 849.6505 864.2342 867.7064 931.5573 944.4041 951.1114 1010.9606 1014.9918 1031.1320 1033.9038 1060.6575 1067.6666 1074.8328 1088.7972 1097.4891 1106.0347 1109.8852 1113.3990 1126.3645 1138.9135 1153.2350 1155.2520 1159.3574 1167.0949 1192.1554 1204.7406 1218.7871 1237.7739 1265.6257 1284.7738 1309.7234 1316.5324 1351.3506 1379.8201 1397.5270 1407.6032 1418.3822 1419.8288 1440.6244 1441.9790 1445.5128 1451.1023 1453.0011 1460.1877 1465.1141 1465.1465 1466.4429 1470.5105 1472.4191 1475.0303 1477.5211 1482.5229 1484.6387 1485.1173 1490.3319 1585.8418 1612.9157 2847.1837 2855.7245 2876.3160 2903.1782 2931.2821 2949.2158 2961.3045 2965.1057 2973.3467 2990.4095 3018.9979 3027.6311 3047.8375 3054.4964 3074.8272 3078.2852 3083.5835 3084.8057 3120.4362 3121.4650 3121.7721 3146.9033 3190.2070 2.5362 3.7746 3.8101 3.0028 2.5564 2.9087 3.1202 3.3106 2.7370 1.9781 3.3569 1.4086 1.7635 2.4195 2.0311 2.7873 1.1098 1.3657 2.1513 3.3216 1.9941 2.1594 3.4115 5.1414 2.5135 3.7207 3.5416 4.0575 3.6807 4.6001 3.5791 6.0863 3.9703 4.6956 4.6693 4.4799 4.7474 3.8822 1.4831 2.3658 1.4967 3.8172 1.7010 6.3066 7.4488 8.1883 1.7549 5.2466 2.3325 1.5364 4.2270 1.7895 4.5051 1.3733 2.5607 1.2561 1.2445 1.2616 2.5217 1.4640 1.3684 1.5377 1.5004 1.3811 2.0754 1.1055 1.4779 1.7447 2.4977 1.2426 1.6530 2.9042 1.7535 3.7714 1.9910 1.5015 1.1557 1.2404 1.2756 1.1704 1.2949 1.1387 1.1300 1.0508 1.0870 1.0506 1.1227 1.3440 1.0581 1.0525 1.0889 1.6551 1.0587 1.0866 1.0775 7.7273 6.7932 1.0571 1.0603 1.0671 1.0573 1.0578 1.1011 1.0368 1.0325 1.0349 1.1020 1.0723 1.0721 1.0913 1.1040 1.0938 1.1008 1.0962 1.1006 1.1053 1.1031 1.1020 1.0917 1.0903 0.0010 0.0003 0.0029 0.0036 0.0043 0.0069 0.0134 0.0212 0.0200 0.0156 0.0347 0.0198 0.0312 0.0469 0.0433 0.0606 0.0285 0.0371 0.0622 0.1097 0.0821 0.0966 0.1903 0.2882 0.1834 0.2985 0.3081 0.4318 0.4214 0.5892 0.4751 0.9918 0.7808 0.9435 1.0592 1.0912 1.4661 1.2923 0.5734 0.9352 0.6366 1.6798 0.7546 3.2245 3.9143 4.3642 1.0567 3.1846 1.4612 0.9676 2.8018 1.2018 3.0665 0.9592 1.8172 0.9053 0.9032 0.9214 1.8850 1.1188 1.0722 1.2091 1.1882 1.1084 1.7378 0.9454 1.2934 1.5749 2.3572 1.2084 1.6706 2.9658 1.8867 4.2305 2.2911 1.7528 1.3699 1.4732 1.5598 1.4339 1.5941 1.4127 1.4056 1.3200 1.3747 1.3287 1.4225 1.7124 1.3516 1.3492 1.4005 2.1433 1.3749 1.4120 1.4100 11.4498 10.4123 5.0491 5.0946 5.2014 5.2505 5.3552 5.6427 5.3570 5.3484 5.3904 5.8062 5.7580 5.7901 5.9727 6.0685 6.0931 6.1459 6.1411 6.1705 6.3410 6.3324 6.3277 6.3695 6.5377 0.3372 0.2042 0.2487 5.2068 7.4253 5.4118 1.2919 8.8337 6.3924 1.1906 2.8186 0.0951 1.8955 0.1390 0.7237 2.2156 0.9889 0.9743 1.9703 1.9794 3.6833 3.6163 0.9583 2.5032 11.0481 8.4514 1.7796 0.1004 8.9028 3.1755 0.9785 8.4195 9.4522 1.2814 5.9276 5.9467 4.0592 11.0849 10.8460 11.6285 53.7171 10.4521 4.4647 4.3732 3.5286 58.0355 2.5227 75.1410 51.9037 14.0886 271.7365 87.3927 64.3877 9.9103 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