Gaussian 09 GINC-KIMIK2064 CBGUSER 000151251 EM64L-G09RevD.01 30-Aug-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 320.12179999999984 0 1 AuxInfo=1/0/N:23,17,19,22,18,15,21,20,13,12,14,16,11,6,10,7,9,8,4,3,5,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s13;s1s2s14;s6s15;s7;s2s18;s8s18;s9s20;s10s21;s11s22;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s6;s7;s8;s9;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13661.inp" -scrdir="/scratch/" chk=000151251.chk nprocshared=4 mem=3GB #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 000151251 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 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 15 16 16 19 12 36 13 37 14 38 17 40 18 41 20 42 21 43 22 45 23 13 14 24 15 25 16 26 17 27 28 29 30 19 20 31 32 33 21 34 22 35 23 39 44 1.4331 1.4269 1.4273 1.4251 1.4248 0.9725 1.4291 0.972 1.4275 0.9726 1.4164 0.9723 1.435 0.9721 1.4315 0.9721 1.4328 0.9725 1.4236 0.9725 1.2272 1.529 1.5284 1.0972 1.5327 1.095 1.5303 1.0967 1.5242 1.0979 1.0985 1.0948 1.0943 1.5248 1.536 1.0953 1.0973 1.0963 1.5386 1.0965 1.5346 1.0969 1.5149 1.0949 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 15 16 12 13 14 17 18 20 21 22 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 1 1 1 13 13 17 1 1 1 2 2 14 6 6 6 15 15 29 7 7 7 19 19 20 2 2 2 18 18 32 8 8 8 18 18 21 9 9 9 20 20 22 10 10 10 21 21 23 11 11 22 1 2 3 4 5 6 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 16 19 36 37 38 40 41 42 43 45 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 13 17 27 17 27 27 2 14 28 14 28 28 15 29 30 29 30 30 19 20 31 20 31 31 18 32 33 32 33 33 18 21 34 21 34 34 20 22 35 22 35 35 21 23 39 23 39 39 22 44 44 113.0874 111.3943 107.4409 108.3269 107.3923 107.1655 108.2231 107.9812 107.4996 107.4865 110.1471 109.2017 106.9128 111.05 109.5993 109.8393 109.5951 109.0067 106.8578 109.7694 110.2073 111.3439 109.2085 108.497 106.66 110.7384 110.506 111.1079 109.883 107.3818 107.7938 112.3661 110.5383 108.7227 109.7389 110.9873 109.806 107.8666 108.0473 110.3258 108.6178 107.25 109.0253 111.4262 111.0788 109.3363 107.0016 107.88 108.1012 114.0472 109.9032 109.696 108.8441 109.6635 111.3159 109.4954 110.4357 107.0607 107.2695 109.6523 106.9697 115.606 108.0557 108.9436 107.2587 109.6822 106.3174 116.9674 109.1765 106.9619 107.938 107.6628 108.3723 113.877 110.6179 108.2069 124.2752 120.5742 115.1501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 16 16 16 15 15 15 19 19 19 16 16 16 36 36 36 37 37 37 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 12 12 12 26 26 26 1 1 1 13 13 13 27 27 27 7 7 7 20 20 20 31 31 31 7 7 7 19 19 19 31 31 31 8 8 8 18 18 18 34 34 34 9 9 9 20 20 20 35 35 35 10 10 21 21 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 15 15 15 16 16 16 16 16 16 19 19 19 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 13 17 27 2 14 28 1 14 28 18 32 33 13 14 24 12 15 25 12 16 26 15 29 30 19 20 31 18 21 34 20 22 35 21 23 39 4 15 25 4 15 25 4 15 25 5 16 26 5 16 26 5 16 26 1 17 27 1 17 27 1 17 27 1 2 28 1 2 28 1 2 28 6 29 30 6 29 30 6 29 30 2 32 33 2 32 33 2 32 33 8 21 34 8 21 34 8 21 34 9 22 35 9 22 35 9 22 35 10 23 39 10 23 39 10 23 39 11 44 11 44 11 44 62.2967 -175.2088 -58.2266 -179.5393 -60.4114 61.8366 -58.9643 -179.9928 60.7405 178.6106 -61.6257 56.6597 -178.8198 -56.6178 62.167 69.9798 -50.1761 -170.6147 178.4425 57.6482 -62.1201 179.7751 -59.6785 58.6034 56.0699 -67.0488 174.3948 -74.6178 51.6526 169.6469 -66.9045 61.0807 176.3934 -171.551 65.1103 -51.7151 53.9806 173.6701 -63.3449 -67.1226 52.5669 175.5519 171.3399 -68.9706 54.0145 68.1978 -172.3859 -48.8309 -170.1448 -50.7285 72.8265 -48.7479 70.6684 -165.7766 62.8701 -56.6239 -178.28 -57.1782 -176.6722 61.6717 -179.4902 61.0158 -60.6404 173.3397 -66.4141 51.3944 53.4963 173.7425 -68.449 -69.7116 50.5346 168.3431 58.5878 -59.3394 178.4888 179.5299 61.6026 -60.5691 -57.7844 -175.7116 62.1166 179.3439 59.4759 -58.1724 -61.4466 178.6854 61.037 62.1993 -57.6687 -175.317 65.0538 -57.5982 -179.9334 -53.657 -176.3089 61.3559 -177.4148 59.9333 -62.4019 178.47 54.8431 -66.7248 -60.1504 176.2227 54.6548 61.7111 -61.9157 176.5164 -65.06 54.4164 176.5312 57.3204 176.7968 -61.0884 -179.9617 -60.4853 61.6295 4.0318 -175.724 -115.6004 64.6439 120.965 -58.7907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 13674 LenP2D= 42012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.77D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00135 0.00331 0.00403 0.00465 0.00499 0.00509 0.00611 0.00645 0.00671 0.01032 0.01257 0.01294 0.01335 0.01366 0.01424 0.01478 0.01517 0.02339 0.02942 0.03152 0.04228 0.04325 0.04469 0.04505 0.04653 0.04745 0.04798 0.05020 0.05206 0.05310 0.05421 0.05491 0.05560 0.05601 0.05675 0.05717 0.06069 0.06099 0.06154 0.06288 0.06536 0.06608 0.06984 0.07022 0.07256 0.07612 0.07912 0.08141 0.08330 0.09143 0.10689 0.11034 0.11099 0.11149 0.13360 0.13504 0.13526 0.15411 0.15802 0.15915 0.15979 0.16001 0.16091 0.16377 0.16602 0.16643 0.16855 0.16945 0.17039 0.17700 0.18369 0.18611 0.18797 0.19150 0.20031 0.20339 0.20892 0.21270 0.21849 0.22026 0.22368 0.23322 0.25344 0.27261 0.28414 0.28732 0.28826 0.29388 0.29699 0.30093 0.30518 0.32019 0.32380 0.33476 0.33809 0.33916 0.33967 0.34021 0.34037 0.34126 0.34161 0.34235 0.34248 0.34283 0.34369 0.34546 0.35108 0.35907 0.37997 0.39156 0.40195 0.41116 0.41284 0.41416 0.41644 0.41866 0.42451 0.44169 0.44563 0.52155 0.52727 0.52850 0.52880 0.52915 0.53407 0.53662 0.55752 0.91754 RFO step: Lambda=-4.70233693D-08. 1 2 0.00089834 0.00000051 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.82098 2.79316 2.70282 2.79586 2.74781 1.87658 2.76910 1.87991 2.77408 1.87154 2.77832 1.86905 2.80160 1.86589 2.77639 1.88360 2.75979 1.88846 2.76251 1.89092 2.37694 2.92588 2.91009 2.10983 2.92776 2.08492 2.90623 2.09678 2.87849 2.09983 2.11185 2.09234 2.09739 2.90085 2.90923 2.09182 2.10137 2.08684 2.93638 2.08480 2.94322 2.08911 2.86747 2.10212 2.10529 1.93079 1.99290 1.86791 1.87215 1.89272 1.91267 1.93308 1.85031 1.83397 1.86248 1.91409 1.94460 1.92088 1.93936 1.87609 1.86709 1.98970 1.91212 1.83206 1.88382 1.89886 1.94821 1.84610 1.95018 1.93062 1.92026 1.92487 1.89194 1.86325 1.87275 1.91358 1.98785 1.93232 1.89230 1.89597 1.91620 1.89581 1.87296 1.94241 1.94001 1.86038 1.95518 1.93574 1.91105 1.90386 1.89687 1.91167 1.81634 1.94249 1.96676 1.92404 1.90053 1.84887 1.90897 1.91846 1.93434 1.93960 1.91260 1.92012 1.91376 1.85811 1.93860 1.91553 1.91604 1.94165 1.91176 1.85828 1.91071 1.90117 1.94004 1.87722 1.92130 1.93408 1.96891 1.86770 1.89437 2.11821 2.12830 2.03661 1.17276 -2.97293 -0.92124 3.13078 -1.10916 1.01550 -1.16280 3.04968 0.92360 -3.12563 -1.04000 1.06060 -3.00524 -0.85066 1.21749 1.30782 -0.80501 -2.89917 -3.04789 1.14592 -0.96361 -2.89142 -0.80144 1.32142 -1.26490 2.91138 0.86714 -0.66074 1.47624 -2.73524 -1.44977 0.66501 2.76432 2.29466 0.14315 -1.95258 1.03284 -3.12184 -1.00498 -1.12482 1.00369 3.12055 3.12093 -1.03374 1.08311 1.10113 -3.07313 -0.98694 -3.04193 -0.93300 1.15319 -0.99899 1.10994 -3.08705 1.08232 -0.98126 -3.11899 -1.09339 3.12622 0.98850 3.10391 1.04033 -1.09739 3.00830 -1.21729 0.91028 0.96314 3.02074 -1.13487 -1.14299 0.91461 3.04218 1.43985 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-0.00016 -0.00010 -0.00015 -0.00009 -0.00003 -0.00008 -0.00009 -0.00003 -0.00008 0.00047 0.00045 0.00050 0.00038 0.00036 0.00041 0.00033 0.00030 0.00035 0.00032 0.00025 0.00035 0.00031 0.00024 0.00034 0.00034 0.00027 0.00037 0.00030 0.00035 0.00030 0.00041 0.00045 0.00040 0.00037 0.00041 0.00036 -0.00028 -0.00019 -0.00029 -0.00021 -0.00013 -0.00023 -0.00032 -0.00023 -0.00033 -0.00016 -0.00017 -0.00020 -0.00021 -0.00023 -0.00025 -0.00012 -0.00013 -0.00016 0.00023 0.00026 0.00030 0.00024 0.00026 0.00031 0.00023 0.00026 0.00031 0.00007 0.00005 0.00013 0.00006 0.00003 0.00012 0.00005 0.00002 0.00011 0.00029 0.00021 0.00029 0.00021 0.00024 0.00016 -0.00005 0.00002 -0.00009 0.00014 0.00002 0.00000 -0.00008 -0.00006 0.00003 0.00000 0.00002 -0.00002 -0.00029 -0.00009 0.00017 0.00001 0.00007 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00003 0.00001 -0.00005 -0.00004 -0.00005 -0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00012 -0.00007 -0.00004 0.00007 0.00001 0.00001 0.00017 -0.00022 -0.00001 -0.00016 0.00003 -0.00009 0.00000 0.00023 -0.00006 -0.00012 0.00017 0.00000 -0.00018 0.00005 -0.00004 0.00000 -0.00010 0.00015 -0.00007 -0.00001 0.00013 -0.00009 0.00009 0.00004 -0.00006 0.00004 -0.00004 -0.00006 0.00009 -0.00029 0.00000 0.00006 0.00004 0.00008 -0.00002 -0.00002 -0.00003 0.00001 0.00008 -0.00002 0.00013 0.00005 0.00008 0.00001 -0.00018 -0.00007 -0.00009 -0.00014 -0.00003 -0.00007 0.00014 0.00017 0.00002 0.00003 -0.00015 0.00004 0.00002 0.00002 -0.00004 -0.00006 0.00001 0.00004 0.00006 -0.00001 0.00005 -0.00006 -0.00005 -0.00007 0.00001 0.00011 -0.00004 0.00001 0.00003 0.00032 0.00044 0.00036 -0.00061 -0.00064 -0.00072 0.00013 0.00038 0.00022 -0.00117 -0.00137 -0.00127 -0.00040 -0.00014 -0.00035 -0.00180 -0.00198 -0.00188 -0.00054 -0.00055 -0.00048 0.00114 0.00113 0.00107 -0.00048 -0.00058 -0.00057 -0.00025 -0.00016 -0.00020 -0.00024 -0.00026 -0.00030 -0.00071 -0.00062 -0.00069 -0.00074 -0.00059 -0.00059 -0.00081 -0.00066 -0.00066 -0.00076 -0.00061 -0.00060 -0.00008 0.00003 -0.00001 0.00006 0.00017 0.00013 0.00005 0.00016 0.00011 0.00068 0.00055 0.00064 0.00044 0.00031 0.00040 0.00046 0.00033 0.00042 0.00032 0.00031 0.00045 0.00036 0.00035 0.00049 0.00026 0.00025 0.00040 0.00034 0.00037 0.00033 0.00049 0.00052 0.00049 0.00042 0.00045 0.00041 0.00009 0.00034 0.00008 0.00023 0.00049 0.00022 0.00002 0.00028 0.00001 0.00009 0.00001 -0.00006 -0.00009 -0.00018 -0.00025 0.00018 0.00010 0.00002 0.00001 0.00009 0.00004 0.00009 0.00017 0.00012 0.00016 0.00024 0.00019 0.00020 0.00011 0.00022 0.00013 0.00005 0.00015 0.00023 0.00014 0.00025 0.00033 0.00022 0.00036 0.00024 0.00031 0.00019 2.82094 2.79318 2.70273 2.79600 2.74783 1.87658 2.76902 1.87986 2.77411 1.87154 2.77834 1.86903 2.80131 1.86580 2.77656 1.88361 2.75986 1.88849 2.76249 1.89096 2.37695 2.92588 2.91012 2.10982 2.92778 2.08492 2.90620 2.09681 2.87846 2.09985 2.11186 2.09234 2.09736 2.90089 2.90923 2.09186 2.10138 2.08679 2.93634 2.08475 2.94321 2.08911 2.86750 2.10208 2.10527 1.93067 1.99283 1.86787 1.87222 1.89273 1.91268 1.93325 1.85009 1.83395 1.86232 1.91412 1.94451 1.92088 1.93960 1.87603 1.86696 1.98987 1.91213 1.83187 1.88386 1.89882 1.94821 1.84600 1.95032 1.93056 1.92025 1.92500 1.89184 1.86334 1.87279 1.91352 1.98788 1.93228 1.89224 1.89606 1.91592 1.89582 1.87302 1.94245 1.94009 1.86036 1.95516 1.93570 1.91107 1.90395 1.89686 1.91180 1.81639 1.94257 1.96677 1.92386 1.90046 1.84878 1.90883 1.91843 1.93427 1.93975 1.91277 1.92015 1.91379 1.85796 1.93865 1.91555 1.91606 1.94161 1.91169 1.85830 1.91075 1.90123 1.94003 1.87728 1.92123 1.93403 1.96884 1.86771 1.89448 2.11817 2.12830 2.03664 1.17308 -2.97249 -0.92088 3.13017 -1.10980 1.01478 -1.16267 3.05006 0.92383 -3.12679 -1.04137 1.05933 -3.00564 -0.85080 1.21714 1.30602 -0.80699 -2.90105 -3.04843 1.14537 -0.96410 -2.89028 -0.80031 1.32249 -1.26538 2.91080 0.86657 -0.66099 1.47608 -2.73545 -1.45001 0.66475 2.76403 2.29395 0.14253 -1.95327 1.03210 -3.12243 -1.00557 -1.12563 1.00303 3.11989 3.12018 -1.03435 1.08251 1.10104 -3.07310 -0.98695 -3.04187 -0.93283 1.15332 -0.99894 1.11010 -3.08694 1.08300 -0.98071 -3.11835 -1.09295 3.12653 0.98889 3.10437 1.04066 -1.09697 3.00862 -1.21698 0.91073 0.96350 3.02109 -1.13438 -1.14273 0.91486 3.04258 1.44019 -0.67808 -2.75191 -2.78471 1.38020 -0.69363 -0.62525 -2.74352 1.46584 3.03322 0.96459 -1.16687 -1.23691 2.97763 0.84618 0.89012 -1.17851 2.97321 0.78937 -1.33295 2.82816 -1.28035 2.88052 0.75844 2.86263 0.74031 -1.38177 -3.13601 1.03186 -1.09285 -1.00998 -3.12529 1.03318 1.11179 -1.00352 -3.12823 -0.75510 1.36688 -2.83402 1.37820 -2.78300 -0.70072 -2.80377 -0.68179 1.40050 -0.06628 3.08751 -2.16319 0.99061 2.05328 -1.07610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.004778 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296207e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 15 16 16 19 12 36 13 37 14 38 17 40 18 41 20 42 21 43 22 45 23 13 14 24 15 25 16 26 17 27 28 29 30 19 20 31 32 33 21 34 22 35 23 39 44 1.4928 1.4781 1.4303 1.4795 1.4541 0.993 1.4653 0.9948 1.468 0.9904 1.4702 0.9891 1.4825 0.9874 1.4692 0.9968 1.4604 0.9993 1.4619 1.0006 1.2578 1.5483 1.54 1.1165 1.5493 1.1033 1.5379 1.1096 1.5232 1.1112 1.1175 1.1072 1.1099 1.5351 1.5395 1.1069 1.112 1.1043 1.5539 1.1032 1.5575 1.1055 1.5174 1.1124 1.1141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 15 16 12 13 14 17 18 20 21 22 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 1 1 1 13 13 17 1 1 1 2 2 14 6 6 6 15 15 29 7 7 7 19 19 20 2 2 2 18 18 32 8 8 8 18 18 21 9 9 9 20 20 22 10 10 10 21 21 23 11 11 22 1 2 3 4 5 6 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 16 19 36 37 38 40 41 42 43 45 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 13 17 27 17 27 27 2 14 28 14 28 28 15 29 30 29 30 30 19 20 31 20 31 31 18 32 33 32 33 33 18 21 34 21 34 34 20 22 35 22 35 35 21 23 39 23 39 39 22 44 44 110.6262 114.1848 107.0233 107.2663 108.4449 109.5879 110.7571 106.0149 105.0785 106.7124 109.669 111.4173 110.0584 111.1172 107.4922 106.9762 114.0017 109.5566 104.9692 107.9347 108.7969 111.6242 105.7739 111.7368 110.6166 110.0227 110.2867 108.3999 106.7563 107.3006 109.64 113.8952 110.7141 108.4209 108.6311 109.7903 108.6222 107.3128 111.2916 111.1545 106.5921 112.0234 110.9096 109.4953 109.0834 108.6829 109.5307 104.0687 111.2965 112.6873 110.2391 108.8924 105.9325 109.3759 109.9197 110.8296 111.1312 109.5838 110.0149 109.6502 106.4618 111.0738 109.7516 109.7809 111.2482 109.5357 106.4717 109.4757 108.9293 111.1561 107.5571 110.0822 110.8145 112.8104 107.0112 108.5393 121.3644 121.9425 116.6892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 16 16 16 15 15 15 19 19 19 16 16 16 36 36 36 37 37 37 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 12 12 12 26 26 26 1 1 1 13 13 13 27 27 27 7 7 7 20 20 20 31 31 31 7 7 7 19 19 19 31 31 31 8 8 8 18 18 18 34 34 34 9 9 9 20 20 20 35 35 35 10 10 21 21 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 15 15 15 16 16 16 16 16 16 19 19 19 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 13 17 27 2 14 28 1 14 28 18 32 33 13 14 24 12 15 25 12 16 26 15 29 30 19 20 31 18 21 34 20 22 35 21 23 39 4 15 25 4 15 25 4 15 25 5 16 26 5 16 26 5 16 26 1 17 27 1 17 27 1 17 27 1 2 28 1 2 28 1 2 28 6 29 30 6 29 30 6 29 30 2 32 33 2 32 33 2 32 33 8 21 34 8 21 34 8 21 34 9 22 35 9 22 35 9 22 35 10 23 39 10 23 39 10 23 39 11 44 11 44 11 67.194 -170.3362 -52.7831 179.3802 -63.5502 58.1838 -66.6234 174.7337 52.9186 -179.0853 -59.5874 60.7681 -172.1876 -48.7392 69.7571 74.9327 -46.1239 -166.1103 -174.6311 65.6564 -55.211 -165.6659 -45.9193 75.7116 -72.4733 166.8097 49.6833 -37.8576 84.5823 -156.7178 -83.0657 38.102 158.3841 131.4744 8.2021 -111.8745 59.1771 -178.8682 -57.5813 -64.4475 57.5072 178.7941 178.8163 -59.229 62.0579 63.0899 -176.0774 -56.5474 -174.2897 -53.4569 66.073 -57.2379 63.5949 -176.8752 62.0121 -56.2223 -178.7047 -62.6465 179.1191 56.6367 177.8409 59.6065 -62.8759 172.3629 -69.7454 52.1554 55.1841 173.0758 -65.0234 -65.4884 52.4033 174.3041 82.4975 -38.8723 -157.6917 -159.5806 79.0496 -39.7697 -35.8482 -157.218 83.9627 173.7858 55.247 -66.8612 -70.8832 170.578 48.4698 50.9991 -67.5397 170.3521 45.222 -76.3729 162.0453 -73.3535 165.0516 43.4697 164.0059 42.411 -79.1709 -179.6806 59.1165 -62.6177 -57.8728 -179.0756 59.1901 63.692 -57.5108 -179.2451 -43.2753 78.31 -162.3899 78.9576 -159.4571 -40.1569 -160.6571 -39.0718 80.2283 -3.8168 176.8891 -123.9619 56.7439 117.627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,17,19,22,18,15,21,20,13,12,14,16,11,6,10,7,9,8,4,3,5,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s13;s1s2s14;s6s15;s7;s2s18;s8s18;s9s20;s10s21;s11s22;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s6;s7;s8;s9;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334314 0.000000 4.138475 4.788298 0.000000 2.856376 4.457721 2.780126 0.000000 3.662241 2.840513 2.892249 4.317021 0.000000 2.745989 4.826687 6.120920 4.184414 6.258606 0.000000 4.961086 3.631258 8.390459 7.543395 6.300662 6.105872 0.000000 4.190203 3.403405 7.455676 6.014285 6.078359 5.460906 2.815349 0.000000 6.673417 4.661318 8.889927 8.467965 6.634851 8.603471 3.484465 3.654614 0.000000 6.722045 5.289402 8.575678 7.691110 7.095258 8.577736 5.165354 3.445924 2.853678 0.000000 9.144090 7.513467 11.121620 10.336321 9.365418 10.847389 6.359369 5.414085 3.479499 2.661299 0.000000 2.867458 3.747880 1.424836 2.417807 2.410322 4.892321 7.244498 6.529116 8.188376 8.130371 10.652919 0.000000 2.428372 4.174621 2.422584 1.429052 3.759387 3.764004 7.338061 6.334487 8.628896 8.316816 10.901434 1.529043 0.000000 2.437662 2.391559 2.408050 2.982240 1.427548 5.043378 6.007086 5.352572 6.685610 6.774777 9.228853 1.528415 2.520487 0.000000 1.433073 3.631843 3.761337 2.412077 4.139461 2.389147 6.276349 5.540260 8.096640 8.050286 10.526413 2.504513 1.532721 2.890588 0.000000 1.426897 1.427335 3.758009 3.486638 2.401257 4.040263 4.735675 4.411455 6.086494 6.496641 8.845178 2.516845 2.891537 1.530348 2.386094 0.000000 2.383722 4.710871 4.955058 2.892028 5.615781 1.416400 6.760649 5.767854 8.810422 8.522336 10.970738 3.876024 2.539795 4.297600 1.524247 3.692813 0.000000 4.145413 2.399918 7.174794 6.529808 5.029759 5.876893 1.434994 2.390361 2.967810 4.421751 6.046748 6.133168 6.383223 4.785066 5.538873 3.691646 6.239748 0.000000 2.761768 1.425091 6.049454 5.371937 4.138927 4.578460 2.379873 2.866988 4.391484 5.404871 7.365103 4.868651 5.035721 3.686183 4.094577 2.356305 4.884493 1.524797 0.000000 4.523014 2.965681 7.349822 6.432827 5.508451 6.284881 2.402468 1.431487 2.393393 2.973534 4.840562 6.482876 6.623371 5.107286 5.952257 4.275939 6.503229 1.535973 2.567671 0.000000 6.060179 4.411000 8.729498 7.868304 6.776120 7.706168 2.955823 2.428524 1.432848 2.393136 3.495667 7.943754 8.132801 6.522139 7.487989 5.772779 7.988160 2.601737 3.960428 1.538562 0.000000 6.864204 5.448237 9.309204 8.254102 7.660188 8.431585 4.361670 2.990094 2.426745 1.423569 2.427875 8.670439 8.760117 7.299963 8.247149 6.727429 8.611845 3.996234 5.184369 2.619821 1.534572 0.000000 8.345160 6.810365 10.705186 9.748005 8.934016 9.877774 5.320755 4.417753 2.912509 2.372754 1.227171 10.103428 10.253585 8.695006 9.740335 8.141168 10.109636 5.156749 6.489857 3.960916 2.555703 1.514855 0.000000 3.337702 4.147964 2.035565 3.358448 2.581999 5.107757 7.502343 7.166464 8.678422 8.918348 11.364423 1.097174 2.160382 2.162890 2.813090 2.846435 4.229618 6.475970 5.140977 7.048715 8.513142 9.375588 10.785394 0.000000 3.384544 5.222817 2.713406 2.036874 4.558070 4.110388 8.320345 7.362551 9.718937 9.384359 11.980785 2.166501 1.095018 3.470836 2.184039 3.884445 2.817871 7.420713 6.029295 7.700598 9.215037 9.832959 11.331149 2.460328 0.000000 2.795017 2.590384 2.591547 2.786429 2.034267 5.416714 6.126938 5.018870 6.363185 6.052214 8.585409 2.170963 2.878587 1.096671 3.401007 2.180238 4.598957 4.821553 3.948125 4.806571 6.151146 6.729136 8.125607 3.065361 3.871003 0.000000 2.054454 3.918523 4.107929 3.367484 4.229183 2.611205 6.399384 6.133721 8.473654 8.752406 11.143010 2.766440 2.176110 3.241989 1.097926 2.605934 2.145490 5.763440 4.246866 6.429489 7.958987 8.868612 10.329505 2.629541 2.536736 4.011386 0.000000 2.074825 2.053150 4.156238 4.240921 2.597294 4.183153 4.867167 5.118023 6.557551 7.334866 9.550061 2.835552 3.325152 2.171747 2.663551 1.098481 4.010983 3.996858 2.594111 4.898762 6.348483 7.455719 8.814574 2.728312 4.139644 3.081170 2.404518 0.000000 2.649659 4.849141 5.108708 2.598367 5.897057 2.030840 6.855096 5.419572 8.629525 8.004711 10.486546 4.203589 2.821477 4.494531 2.177373 4.018819 1.094752 6.284940 5.080926 6.285500 7.715121 8.155828 9.656337 4.788648 3.204117 4.531651 3.068559 4.581417 0.000000 3.347909 5.676245 5.175029 3.269158 6.235147 2.052875 7.793924 6.858181 9.885785 9.571754 12.044364 4.227933 2.807965 4.963513 2.172717 4.534745 1.094327 7.291594 5.897297 7.591410 9.080718 9.693402 11.193679 4.450072 2.643612 5.323845 2.506947 4.729381 1.785886 0.000000 4.770123 2.672830 7.304387 7.061742 4.848865 6.723480 2.058051 3.343301 2.657524 4.627398 6.046334 6.345787 6.836035 4.921553 6.122494 4.009158 7.003072 1.095303 2.159123 2.166312 2.856570 4.314318 5.298925 6.607822 7.871215 5.004119 6.256962 4.189350 7.110539 8.022021 0.000000 3.165521 2.070576 6.327056 5.908279 4.277738 4.716689 2.617251 3.862368 5.015608 6.384016 8.189021 5.064277 5.318148 4.018011 4.282598 2.624475 5.144925 2.155408 1.097281 3.503299 4.751253 6.091526 7.306375 5.101047 6.218317 4.528045 4.147975 2.378003 5.550364 6.064496 2.473102 0.000000 2.400692 2.090093 6.232293 5.072047 4.775277 3.711168 2.620540 2.558282 4.984830 5.618879 7.645571 4.996686 4.824089 4.021367 3.694746 2.610141 4.173964 2.166584 1.096265 2.836483 4.255550 5.315817 6.684277 5.336840 5.775387 4.226267 3.954644 2.949621 4.309876 5.220043 3.070051 1.763988 0.000000 4.314688 2.636111 6.588102 5.857852 4.814380 6.422107 3.341411 2.041489 2.642636 2.680568 4.923948 5.874578 6.140007 4.454542 5.710801 3.923863 6.399811 2.146041 2.805316 1.096489 2.159815 2.884612 4.261342 6.524725 7.233658 4.001388 6.267126 4.684649 6.133180 7.462217 2.488782 3.797843 3.195686 0.000000 6.492045 4.969650 9.502211 8.528615 7.504975 7.836076 2.593122 2.729955 2.034520 3.321857 3.873088 8.606865 8.714108 7.224388 7.905793 6.295388 8.302188 2.810492 4.219954 2.163085 1.096855 2.130752 2.770799 9.107268 9.774470 6.958711 8.301864 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13228 0.85940 0.93799 0.90643 1.04689 1.21408 1.19428 0.23925 0.36191 0.34377 1.13228 0.85943 0.93606 0.91051 1.00614 1.10989 1.33746 0.21080 0.32252 0.46006 1.13228 0.85949 0.94358 0.90688 1.31328 0.96857 1.18522 0.49881 0.20428 0.39315 1.13227 0.85950 0.94303 0.90488 1.03441 1.34226 1.09191 0.22014 0.51557 0.36313 1.13225 0.85954 0.93780 0.91290 1.08938 1.23029 1.15476 0.30101 0.44830 0.37682 1.13228 0.85953 0.94294 0.89886 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-1622.1302 -1208.6132 336.8113 -224.9432 -59.8951 -155.1365 -183.9868 -18.8263 -2092.6161 -2004.3982 -504.0706 -301.3927 59.0232 -159.4025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,17,19,22,18,15,21,20,13,12,14,16,11,6,10,7,9,8,4,3,5,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s13;s1s2s14;s6s15;s7;s2s18;s8s18;s9s20;s10s21;s11s22;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s6;s7;s8;s9;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362447 0.000000 4.207920 4.857943 0.000000 2.863423 4.509227 2.953851 0.000000 3.770911 2.953099 2.863204 4.427304 0.000000 3.031504 5.148594 6.145130 4.380240 6.402097 0.000000 5.281907 3.723800 8.574986 7.849045 6.388041 6.957872 0.000000 4.803601 3.894698 8.302757 6.824832 6.765442 6.492442 2.636340 0.000000 6.365536 4.278826 8.246723 7.929878 6.044541 8.998440 3.725300 3.765059 0.000000 6.533806 5.163098 8.381636 7.388061 6.965827 9.045452 5.297749 3.766854 2.688465 0.000000 9.026353 7.467982 10.994547 10.069911 9.337062 11.381028 6.444286 5.279621 3.777758 2.691901 0.000000 2.883116 3.752950 1.454078 2.527889 2.399062 4.873657 7.398853 7.235552 7.585982 7.880321 10.484704 0.000000 2.441797 4.196895 2.455026 1.465345 3.791643 3.786934 7.619052 7.070749 8.120906 8.048709 10.700083 1.548307 0.000000 2.467624 2.391658 2.474092 3.079312 1.467982 5.193826 6.105474 6.027622 6.060020 6.537080 9.076799 1.539954 2.546909 0.000000 1.492801 3.692097 3.795735 2.463223 4.214257 2.400164 6.647409 6.225687 7.811362 7.911471 10.457697 2.504983 1.549305 2.935780 0.000000 1.478077 1.430273 3.817080 3.566441 2.488442 4.231817 4.894737 4.982755 5.677053 6.336742 8.771909 2.521591 2.928458 1.537913 2.442891 0.000000 2.429222 4.784093 5.024482 2.960839 5.705881 1.470225 7.228054 6.464803 8.657035 8.453268 10.944957 3.898449 2.575352 4.362378 1.523230 3.752146 0.000000 4.273723 2.406705 7.243985 6.639456 5.075502 6.471306 1.482545 2.465138 2.964587 4.448998 6.101161 6.156869 6.475466 4.778341 5.707868 3.730539 6.464667 0.000000 2.928533 1.479506 6.196958 5.547926 4.272049 5.062491 2.464957 3.119555 4.271423 5.389923 7.387487 4.960703 5.184807 3.760864 4.282762 2.443045 5.091980 1.535064 0.000000 4.568027 3.023911 7.533548 6.523885 5.703677 6.822688 2.382775 1.469204 2.488400 3.104743 4.887509 6.568331 6.700751 5.192530 6.059806 4.337554 6.630764 1.539499 2.559194 0.000000 6.034294 4.260401 8.581783 7.775020 6.588980 8.375657 3.038521 2.471528 1.460417 2.436475 3.555701 7.763476 8.034129 6.303455 7.524473 5.651723 8.144155 2.550462 3.913305 1.553864 0.000000 6.712608 5.268362 9.152573 8.044300 7.505242 8.985822 4.391222 2.928372 2.465721 1.461857 2.423102 8.451767 8.564439 7.065655 8.165945 6.555735 8.622575 3.916306 5.084675 2.540475 1.557484 0.000000 8.213033 6.668662 10.563215 9.536175 8.813582 10.439217 5.293910 4.151890 3.163726 2.441897 1.257824 9.907053 10.069722 8.489009 9.674184 8.001143 10.121803 5.085787 6.404502 3.877633 2.561387 1.517401 0.000000 3.261665 4.075207 2.115295 3.453442 2.575560 4.833709 7.532740 7.704872 8.076400 8.655207 11.194105 1.116476 2.164014 2.149878 2.697182 2.753159 4.123456 6.405548 5.112572 7.045496 8.272099 9.110022 10.551261 0.000000 3.423376 5.258960 2.675791 2.049311 4.564798 4.035010 8.638954 8.110755 9.217304 9.110105 11.772813 2.171485 1.103293 3.492768 2.208494 3.933824 2.857608 7.536747 6.200098 7.790813 9.135532 9.648406 11.155277 2.489449 0.000000 2.744654 2.563663 2.718908 2.813551 2.129126 5.618390 6.201742 5.725774 5.650309 5.752074 8.361283 2.188027 2.848272 1.109569 3.399641 2.161845 4.626389 4.786783 3.999826 4.872945 5.886331 6.443310 7.866153 3.083530 3.840941 0.000000 2.139683 3.965509 4.073805 3.431498 4.252054 2.439658 6.751290 6.736984 8.223244 8.634323 11.115407 2.723657 2.202935 3.247749 1.111184 2.637269 2.150502 5.923402 4.414163 6.528580 7.994508 8.798321 10.282474 2.438594 2.584104 3.989793 0.000000 2.118620 2.110779 4.186204 4.310225 2.715953 4.171564 5.030102 5.587659 6.284990 7.252546 9.574747 2.828362 3.345371 2.203310 2.662107 1.117544 3.990039 4.073584 2.678695 4.983670 6.288861 7.346291 8.745804 2.594487 4.171397 3.103104 2.367718 0.000000 2.502898 4.746152 5.361784 2.827548 5.988628 2.146705 7.036732 5.889853 8.258289 7.761745 10.232468 4.324316 2.980968 4.556816 2.161451 3.959041 1.107220 6.253997 5.039364 6.168772 7.645690 7.952493 9.439352 4.776681 3.431201 4.565193 3.043818 4.445854 0.000000 3.365526 5.717432 5.040404 3.037412 6.228820 2.134988 8.325997 7.525877 9.626999 9.323074 11.865025 4.129518 2.672309 4.918594 2.158139 4.574297 1.109892 7.525288 6.142983 7.670154 9.162830 9.586234 11.091500 4.328120 2.514836 5.179137 2.642767 4.771320 1.801416 0.000000 4.798826 2.577688 7.166525 6.986248 4.722517 7.227787 2.148333 3.397926 2.476558 4.494621 6.049347 6.206013 6.773096 4.739234 6.186717 3.943483 7.129644 1.106945 2.181148 2.167707 2.644223 4.119953 5.162399 6.427072 7.833623 4.764848 6.345029 4.239023 6.985877 8.143982 0.000000 3.368484 2.125352 6.434592 6.098966 4.367189 5.130106 2.694974 4.030293 4.969871 6.399443 8.271224 5.141914 5.481587 4.073110 4.489465 2.709847 5.368664 2.192472 1.111997 3.518834 4.734510 6.031789 7.266564 5.050232 6.409087 4.567767 4.339411 2.465954 5.525194 6.386087 2.585725 0.000000 2.606483 2.126439 6.448075 5.300138 4.946151 4.314293 2.789491 2.772764 4.904576 5.575089 7.605183 5.146699 5.035073 4.143389 3.940275 2.723810 4.444035 2.190471 1.104309 2.742979 4.254386 5.207069 6.571989 5.351327 6.015108 4.310370 4.180896 3.031382 4.288638 5.540411 3.100550 1.810868 0.000000 3.996835 2.618465 6.680090 5.604857 5.099904 6.492589 3.339511 2.072271 2.777095 2.780327 5.063733 5.813584 5.919194 4.463796 5.464689 3.823412 6.077275 2.176031 2.687290 1.103230 2.189043 2.753469 4.237952 6.420566 7.014763 3.981504 6.062349 4.659980 5.561064 7.053828 2.631092 3.763321 2.826968 0.000000 6.692003 4.898722 9.453190 8.665166 7.318998 8.826222 2.700453 2.732864 2.066526 3.386000 3.813948 8.553697 8.826014 7.095515 8.180889 6.298618 8.760711 2.774837 4.262489 2.179715 1.105509 2.211503 2.693691 8.965882 9.920576 6.791624 8.557588 6.797054 8.304975 9.818626 2.893854 4.915417 4.595039 3.093118 0.000000 4.696411 4.882700 0.993044 3.812828 2.396592 6.854797 8.556335 8.486857 8.004744 8.352254 10.885345 1.986442 3.302251 2.546415 4.483866 4.001469 5.823739 7.201415 6.268003 7.571031 8.500459 9.144773 10.497497 2.416530 3.607294 2.838201 4.652175 4.304293 6.161239 5.930410 6.973318 6.450539 6.680435 6.756875 9.356696 0.000000 2.364583 3.815742 3.433382 0.994808 4.256334 4.341835 7.021666 5.872962 7.041788 6.442791 9.114641 2.813992 2.000557 2.838472 2.511215 3.114220 3.029001 5.804360 4.816865 5.581267 6.823690 7.062831 8.557916 3.769930 2.861612 2.377636 3.559823 4.023867 2.655319 3.420717 6.194092 5.492122 4.547872 4.647256 7.720778 4.139844 0.000000 4.079389 2.657218 3.729573 5.004403 0.990376 6.882930 5.811679 6.288927 5.163430 6.281612 8.537372 3.269718 4.535696 2.013900 4.808981 2.709914 6.249818 4.473264 3.938121 5.097215 5.826511 6.793131 8.033293 3.509233 5.404076 2.359129 4.903208 3.030586 6.418362 6.883131 3.971042 4.101449 4.752164 4.559672 6.541408 3.226883 4.659238 0.000000 6.493880 5.385026 9.297141 7.855915 7.848297 8.486697 4.398470 2.383617 3.382259 2.128412 3.113817 8.510942 8.426578 7.219388 7.915100 6.575127 8.183169 4.062911 5.062497 2.580775 2.162616 1.112393 2.147860 9.177224 9.485479 6.607646 8.590753 7.374467 7.439406 9.149982 4.538815 6.048813 4.946471 2.802419 2.651288 9.404164 6.861415 7.234150 0.000000 3.774327 5.862750 6.980626 4.944638 7.308317 0.989058 7.346312 6.672339 9.486461 9.361045 11.621934 5.757009 4.561852 6.050481 3.261647 5.069884 2.028498 6.972459 5.657582 7.194875 8.737286 9.240285 10.662275 5.785054 4.760346 6.373479 3.418472 5.082040 2.346527 2.509429 7.816724 5.790836 4.783744 6.901410 9.153926 7.729437 4.873196 7.751136 8.635346 0.000000 5.641283 4.029970 8.780527 8.307046 6.444203 7.212249 0.987386 3.612448 4.255147 6.125748 7.195966 7.583188 7.915823 6.325024 6.916429 5.100677 7.583713 2.051941 2.764628 3.261420 3.819020 5.257207 6.076374 7.580011 8.898048 6.569355 6.864943 5.030846 7.525791 8.665742 2.382646 2.590511 3.249393 4.147162 3.401040 8.701450 7.544336 5.876184 5.347351 7.659699 0.000000 5.222482 4.254395 8.877881 7.501182 7.177562 6.660726 2.039719 0.996757 4.096451 4.547791 5.736277 7.727041 7.596067 6.525146 6.612063 5.339111 6.839726 2.445378 3.174954 1.990006 2.816497 3.517781 4.526817 8.074850 8.616455 6.364441 6.987228 5.768680 6.365184 7.931661 3.421852 3.871158 2.850303 2.851320 2.692266 9.036679 6.585360 6.689037 3.038653 6.824218 2.978394 0.000000 6.296573 4.335723 7.837262 7.514899 5.846355 9.054111 4.492048 4.083739 0.999332 2.079129 3.596866 7.313757 7.842544 5.817198 7.702033 5.649151 8.554826 3.518823 4.618132 2.811670 1.972513 2.424764 3.227620 7.916374 8.928366 5.252393 8.211958 6.386698 8.101101 9.465408 3.080915 5.419826 5.198428 2.714826 2.844912 7.600306 6.635358 4.989984 3.385059 9.547141 5.078822 4.612362 0.000000 8.672055 7.115845 11.300801 10.235281 9.430581 10.719199 5.130756 4.252072 3.656817 3.457479 2.075102 10.543777 10.683659 9.115788 10.149198 8.475134 10.547625 5.239903 6.629564 4.183622 2.890915 2.249941 1.114072 11.113531 11.772753 8.586004 10.690878 9.127001 9.892418 11.560124 5.380977 7.400640 6.764307 4.776730 2.578179 11.241507 9.248839 8.642716 2.594332 10.902409 5.863425 4.392804 3.978967 0.000000 7.494382 6.106849 9.108203 8.183295 7.732583 10.016149 6.137122 4.659571 3.221885 1.000629 2.085928 8.708397 8.907831 7.376369 8.848382 7.273605 9.386526 5.357739 6.361703 4.046318 3.151880 1.994888 2.324133 9.511649 9.953175 6.546671 9.588875 8.195273 8.668666 10.227276 5.316453 7.350117 6.570704 3.777037 3.960546 9.040221 7.260646 7.020305 2.709744 10.317150 6.942262 5.395097 2.570799 3.435058 0.000000 0.3725851 0.1063146 0.0991801 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= 258 258 258 260 260 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 13632 LenP2D= 41759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.87D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.81202058783 -1295.96609335019 -0.154072762354 -1296.19692888589 -0.230835535701 -1295.56095708345 0.635971802436 -1296.20174097230 -0.640783888854 -1296.27170058754 -0.069959615234 -1296.27231182533 -0.000611237792 -1296.27249341519 -0.000181589856 -1296.27250070161 -0.000007286422 -1296.27248140904 0.000019292568 -1296.27248323025 -0.000001821206 -1296.27248242051 0.000000809737 -1296.27248354115 -0.000001120643 -1296.27248357890 -0.000000037747 -1296.27248357962 -0.000000000722 -1296.27248357971 -0.000000000087 -1296.27248357963 0.000000000084 -1296.27248358 17 1.292362577639e+03 -7.424742948486e+03 2.646365655785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64804864e-01 -1.97186975e+00 3.73233207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024241792 -0.007514936 0.018674647 0.006319732 0.020304956 0.013137575 0.013351700 0.008559124 0.022536807 0.013512418 0.003276701 0.026945139 0.018231220 0.017687760 -0.018011815 -0.013050076 -0.020882165 -0.026608454 -0.017135568 -0.009951838 -0.025238003 0.013743633 -0.002618992 0.028671067 -0.012913129 -0.000911611 -0.021236974 0.024497768 0.017191569 -0.004142811 -0.015124485 0.028336436 0.009674561 -0.001609118 -0.000052376 -0.011075769 -0.001496219 0.003251037 -0.005175265 -0.004985827 -0.013234634 -0.000131745 0.019051289 -0.013171446 -0.000571376 -0.000373448 0.014160416 -0.001012481 -0.000147758 0.012547434 0.007887199 -0.004562864 0.011905874 -0.001843316 -0.011277783 -0.012345026 -0.004680392 0.005137674 0.014961518 0.005305939 -0.002224788 -0.006711138 -0.007918312 0.007221716 0.002716741 0.006984563 0.002847553 -0.029432256 -0.016289293 -0.000172780 -0.009818260 -0.012232747 0.004620941 0.000465149 0.001608481 -0.002366003 -0.005282541 0.012847145 0.007910633 -0.003095192 -0.007911137 0.009093543 -0.003539786 -0.010806209 0.000967324 0.012904754 0.008454976 0.012876658 0.008135500 0.001949241 -0.004303912 -0.000791648 -0.005121527 -0.000036457 -0.002872908 -0.009961614 0.001351455 -0.002363692 0.007828086 0.002307184 0.002703607 0.005969706 -0.001995918 -0.005645479 -0.006334591 -0.003728999 0.013562128 -0.010185349 -0.018699806 -0.001204194 0.000445070 -0.015496578 0.002798848 -0.005505156 0.001086680 -0.016409946 0.003196704 -0.001358080 -0.015200457 0.006308249 0.007759160 -0.014737279 0.008767705 -0.008729731 -0.016782120 0.001024674 0.002042881 0.017830457 0.005769004 -0.003996200 -0.010475628 -0.003571604 -0.003903844 0.011745541 0.011579405 0.029432256 0.011652118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.32756153790 -1296.32760942869 -0.000047890798 -1296.32760890413 0.000000524565 -1296.32753971965 0.000069184482 -1296.32754190058 -0.000002180932 -1296.32754115090 0.000000749681 -1296.32754207148 -0.000000920577 -1296.32754210502 -0.000000033547 -1296.32754210549 -0.000000000469 -1296.32754210557 -0.000000000073 -1296.32754210561 -0.000000000050 -1296.32754211 11 1.290679035294e+03 -7.352653914609e+03 2.611604671962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799237 -18.798636 -18.795141 -18.787944 -18.784030 -18.783241 -18.768090 -18.767480 -18.767274 -18.760616 -18.758868 -10.016611 -10.012739 -9.975367 -9.973426 -9.969992 -9.969397 -9.968736 -9.963864 -9.963629 -9.962090 -9.960143 -9.955875 -0.996652 -0.996093 -0.967852 -0.956824 -0.954636 -0.949667 -0.933708 -0.932687 -0.928211 -0.927002 -0.920050 -0.736204 -0.725925 -0.720006 -0.701380 -0.657083 -0.633897 -0.598347 -0.575683 -0.562403 -0.555939 -0.543569 -0.535217 -0.499769 -0.497017 -0.484299 -0.482771 -0.481596 -0.465563 -0.464275 -0.456581 -0.448320 -0.442577 -0.439829 -0.423696 -0.416586 -0.409708 -0.406191 -0.396457 -0.393288 -0.384987 -0.376940 -0.366443 -0.362359 -0.355071 -0.351736 -0.349185 -0.322546 -0.321482 -0.315997 -0.308652 -0.303168 -0.302305 -0.292670 -0.288350 -0.283294 -0.276181 -0.261961 -0.254792 -0.252884 -0.250919 -0.246252 -0.240370 -0.238591 -0.227259 -0.221225 -0.217137 -0.215937 -0.102228 -0.008077 0.011909 0.016309 0.026573 0.029307 0.050401 0.061877 0.065879 0.071466 0.081838 0.087344 0.090410 0.100169 0.102074 0.103107 0.106990 0.109757 0.111163 0.121976 0.122611 0.127687 0.134032 0.136216 0.137387 0.141260 0.144610 0.154919 0.158257 0.164351 0.170004 0.174399 0.181729 0.189702 0.192406 0.198645 0.203376 0.209233 0.212775 0.223306 0.227025 0.233436 0.245687 0.253257 0.261811 0.270158 0.276771 0.291311 0.300269 0.313397 0.317940 0.324650 0.330536 0.339207 0.342866 0.348813 0.353225 0.367521 0.377667 0.385430 0.390186 0.392123 0.400896 0.407991 0.412260 0.419129 0.424745 0.430111 0.438054 0.447296 0.452795 0.463074 0.468332 0.478133 0.483892 0.493365 0.498083 0.520348 0.525586 0.546089 0.573673 0.600227 0.627183 0.628944 0.632324 0.642580 0.645295 0.650822 0.661423 0.668715 0.698646 0.706097 0.733526 0.739753 0.747126 0.760824 0.770391 0.782536 0.792692 0.797186 0.803187 0.813476 0.822762 0.831471 0.844211 0.847982 0.853249 0.866751 0.867326 0.878813 0.889883 0.906970 0.917309 0.922850 0.934609 0.939158 0.949447 0.955116 0.959397 0.967197 0.972659 0.986165 0.995561 0.999634 1.008855 1.027770 1.042135 1.059998 1.081856 1.092919 1.098696 1.102591 1.108567 1.125522 1.138386 1.144706 1.162558 1.168809 1.182670 1.193969 1.220726 1.229881 1.243070 1.271901 1.283173 1.315471 1.367902 1.434383 1.458328 1.562817 1.623313 1.641599 1.674220 1.684817 1.695289 1.710884 1.729261 1.773483 1.776105 1.877721 22.381179 22.403932 22.481340 22.514296 22.537349 22.542772 22.578965 22.597103 22.608921 22.628925 22.642778 22.650157 41.448094 41.458338 41.471381 41.480586 41.495384 41.512766 41.514075 41.519295 41.532130 41.545456 41.585188 29.117670 29.116820 29.118970 29.116894 29.118184 29.118521 29.118194 29.118344 29.119064 29.117984 29.117810 15.959208 15.955045 15.957018 15.958393 15.958446 15.957124 15.957906 15.958359 15.958260 15.957393 15.957667 15.958753 2.333735 2.532455 2.406733 2.535898 2.491884 2.444381 2.557025 2.647853 2.664586 2.647632 2.675017 1.757083 1.814558 1.765892 1.740357 1.722419 1.744945 1.799481 1.724198 1.750927 1.533020 1.730902 1.431059 1.563739 1.429033 1.469772 1.387708 1.542732 1.641526 1.611553 1.385296 1.606984 1.674751 1.568535 1.678669 1.751126 1.575364 1.569881 1.762712 1.582610 1.622027 1.506225 1.671370 1.714950 1.815340 1.655810 1.722151 2.069479 2.177803 2.281605 2.207598 2.153515 2.174836 2.238487 2.037721 2.138475 2.243765 2.211871 2.261863 2.250464 2.320155 2.236453 2.222587 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2.885958 2.853907 2.913724 3.029691 2.860133 3.023102 3.008589 2.875684 2.930388 2.909970 2.953103 2.919213 2.877131 2.865777 2.774230 2.757737 2.975136 2.865448 2.831356 2.886275 2.637289 2.636837 2.745758 2.820397 2.693357 2.833019 2.886265 2.748777 2.848393 2.776748 2.910252 2.744918 2.792086 2.979423 2.848255 2.908004 3.156036 3.009770 3.162217 3.237811 3.140402 3.236299 3.261336 4.874436 4.880483 4.803570 4.899143 4.934371 4.968164 4.616031 4.882088 5.087464 5.195094 5.364068 57.412568 57.414514 57.409633 57.411034 57.403917 57.405625 57.397997 57.390820 57.384932 57.378174 57.384420 57.379667 105.851649 105.851252 105.852120 105.850286 105.847541 105.848510 105.847992 105.846974 105.842446 105.845394 105.841731 1.290679035294D+03 PT15078.100S 2017-08-30T15:05:30.000+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 43 44 45 O O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H 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0.91056 0.77888 0.86352 0.09523 0.06880 0.10256 1.17447 0.81397 0.74216 0.57708 0.91008 0.78600 0.84471 0.13306 0.06363 0.08776 1.17438 0.81404 0.74264 0.57680 0.86764 0.81633 0.89393 0.02984 0.10120 0.14096 1.17468 0.81389 0.80202 0.46687 0.93233 0.84958 0.68147 0.11084 0.09940 0.14532 0.51195 0.29580 0.51393 0.23322 0.50939 0.24233 0.51068 0.26138 0.51214 0.29235 0.51080 0.26915 0.51319 0.27815 0.50923 0.24034 0.51429 0.29975 0.50804 0.23371 0.51188 0.21184 0.51400 0.23791 0.48079 0.16161 0.48296 0.17541 0.48099 0.15615 0.49877 0.22852 0.48915 0.15996 0.48363 0.15162 0.47338 0.15820 0.47124 0.17140 0.50899 0.29611 0.46696 0.16078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.266474 -0.289383 -0.425910 -0.420059 -0.459276 -0.454162 -0.500415 -0.453433 -0.442018 -0.473339 -0.209302 -0.073863 -0.156966 -0.191488 -0.036626 0.012130 -0.372535 -0.138368 -0.271946 -0.117453 -0.132920 -0.157750 -0.076390 0.192249 0.252855 0.248281 0.227947 0.195514 0.220052 0.208656 0.250430 0.185967 0.258252 0.276279 0.248084 0.357599 0.341633 0.362861 0.272712 0.350885 0.364749 0.368422 0.357360 0.194898 0.372262 0.00000 -2.36405331e-01 -1.72314319e+00 -1.40097355e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6009 -4.3798 -3.5609 5.6766 -152.3827 -134.3779 -132.5455 -1.1403 0.7045 -5.1520 -12.6140 5.3908 7.2232 -1.1403 0.7045 -5.1520 43.8102 -2.1845 -55.6426 -20.3982 -145.3565 -34.9848 -11.0371 -43.5348 -4.2408 -50.3905 -11225.1048 -1791.0675 -1247.2359 315.5374 174.0561 -103.4246 -135.5020 78.6926 43.5583 -2197.4832 -2056.5677 -484.7770 -253.0470 90.3054 -55.0589 0 -1296.3275421 5.471E-9 1.859E-5 -9.3781942,4.0079302,5.370264,-0.8477624,0.5237451,-3.8304156 C01 [X(C12H22O11)] -0.2364053 -1.7231432 -1.4009736 @ 0.000022737 -0.000001886 0.000033963 0.000039680 0.000027473 -0.000015960 -0.000008920 0.000010151 -0.000006086 0.000004893 -0.000036605 -0.000010513 0.000001226 0.000016489 0.000000516 0.000024181 -0.000013608 0.000006110 0.000039653 0.000028284 -0.000015949 0.000015247 -0.000009930 0.000084128 0.000002405 0.000004242 -0.000008472 0.000011606 -0.000007419 -0.000005522 0.000005322 -0.000002728 -0.000003122 0.000001352 -0.000024239 -0.000007810 -0.000005830 0.000017542 -0.000000133 0.000009774 -0.000017447 0.000000063 -0.000025763 0.000003649 0.000010083 -0.000047346 0.000005693 -0.000024724 0.000004830 0.000026862 0.000008344 -0.000020920 -0.000054963 -0.000028485 -0.000006077 -0.000064178 0.000043875 -0.000016931 0.000054925 -0.000022446 0.000009020 -0.000022067 0.000006500 0.000006315 -0.000001273 0.000013698 -0.000010939 0.000011936 -0.000006093 -0.000005165 -0.000000452 -0.000000036 -0.000001492 0.000010775 -0.000000186 -0.000007290 0.000003654 -0.000003635 0.000000764 -0.000003155 0.000000172 0.000003580 -0.000006647 0.000004160 0.000004263 -0.000002540 0.000005159 -0.000007594 0.000000013 -0.000002314 0.000002902 -0.000001028 0.000000054 -0.000003580 0.000011597 -0.000015431 0.000001287 0.000014674 -0.000007124 -0.000000624 -0.000010146 -0.000004709 -0.000006757 0.000001609 0.000003253 0.000003301 -0.000005650 -0.000009421 0.000013579 0.000029886 -0.000006397 0.000002323 -0.000013299 -0.000011482 0.000001558 0.000009734 -0.000004798 -0.000018144 0.000010351 0.000004505 -0.000014728 -0.000002507 0.000044044 -0.000010743 -0.000016183 -0.000041093 -0.000003065 0.000003613 -0.000001088 0.000003052 0.000003897 0.000003199 -0.000012942 0.000010903 -0.000008797 320.12179999999984 AuxInfo=1/0/N:23,17,19,22,18,15,21,20,13,12,14,16,11,6,10,7,9,8,4,3,5,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s13;s1s2s14;s6s15;s7;s2s18;s8s18;s9s20;s10s21;s11s22;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s6;s7;s8;s9;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000151251 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.12179999999984 0 1 AuxInfo=1/0/N:23,17,19,22,18,15,21,20,13,12,14,16,11,6,10,7,9,8,4,3,5,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s13;s1s2s14;s6s15;s7;s2s18;s8s18;s9s20;s10s21;s11s22;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s6;s7;s8;s9;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10035.inp" -scrdir="/scratch/" chk=000151251-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 000151251 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 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000021 0.010661 0.004212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.239121e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2154.0426363422 274 640 274 91 91 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,17,19,22,18,15,21,20,13,12,14,16,11,6,10,7,9,8,4,3,5,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s13;s1s2s14;s6s15;s7;s2s18;s8s18;s9s20;s10s21;s11s22;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s6;s7;s8;s9;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362447 0.000000 4.207920 4.857942 0.000000 2.863424 4.509228 2.953851 0.000000 3.770911 2.953099 2.863204 4.427304 0.000000 3.031504 5.148594 6.145130 4.380241 6.402097 0.000000 5.281906 3.723800 8.574986 7.849046 6.388042 6.957872 0.000000 4.803601 3.894698 8.302757 6.824833 6.765443 6.492442 2.636339 0.000000 6.365536 4.278826 8.246723 7.929879 6.044542 8.998440 3.725300 3.765059 0.000000 6.533806 5.163098 8.381636 7.388062 6.965828 9.045453 5.297750 3.766855 2.688465 0.000000 9.026352 7.467982 10.994546 10.069911 9.337062 11.381028 6.444286 5.279621 3.777758 2.691901 0.000000 2.883117 3.752950 1.454077 2.527889 2.399061 4.873657 7.398853 7.235552 7.585982 7.880322 10.484704 0.000000 2.441798 4.196895 2.455026 1.465345 3.791643 3.786935 7.619052 7.070749 8.120906 8.048710 10.700083 1.548308 0.000000 2.467624 2.391657 2.474092 3.079313 1.467982 5.193827 6.105473 6.027622 6.060020 6.537080 9.076798 1.539954 2.546910 0.000000 1.492802 3.692097 3.795734 2.463223 4.214257 2.400165 6.647409 6.225687 7.811363 7.911471 10.457697 2.504983 1.549305 2.935780 0.000000 1.478077 1.430272 3.817080 3.566442 2.488443 4.231817 4.894737 4.982754 5.677053 6.336742 8.771908 2.521592 2.928459 1.537913 2.442891 0.000000 2.429223 4.784093 5.024482 2.960839 5.705881 1.470225 7.228054 6.464803 8.657035 8.453269 10.944957 3.898449 2.575352 4.362378 1.523230 3.752147 0.000000 4.273723 2.406706 7.243985 6.639456 5.075502 6.471306 1.482545 2.465138 2.964587 4.448999 6.101161 6.156869 6.475466 4.778340 5.707868 3.730538 6.464667 0.000000 2.928533 1.479507 6.196958 5.547927 4.272050 5.062491 2.464956 3.119554 4.271423 5.389923 7.387487 4.960704 5.184808 3.760864 4.282763 2.443045 5.091980 1.535063 0.000000 4.568026 3.023911 7.533547 6.523885 5.703677 6.822688 2.382776 1.469204 2.488400 3.104743 4.887509 6.568331 6.700750 5.192529 6.059806 4.337553 6.630764 1.539499 2.559194 0.000000 6.034293 4.260401 8.581782 7.775021 6.588980 8.375656 3.038521 2.471528 1.460417 2.436475 3.555700 7.763476 8.034129 6.303455 7.524474 5.651723 8.144155 2.550462 3.913305 1.553864 0.000000 6.712607 5.268362 9.152572 8.044300 7.505243 8.985822 4.391222 2.928372 2.465721 1.461857 2.423102 8.451767 8.564439 7.065654 8.165945 6.555735 8.622575 3.916306 5.084675 2.540475 1.557483 0.000000 8.213032 6.668662 10.563215 9.536176 8.813582 10.439217 5.293910 4.151890 3.163726 2.441898 1.257823 9.907054 10.069723 8.489009 9.674184 8.001142 10.121804 5.085787 6.404502 3.877634 2.561386 1.517401 0.000000 3.261665 4.075207 2.115294 3.453442 2.575560 4.833709 7.532740 7.704872 8.076400 8.655208 11.194105 1.116476 2.164013 2.149878 2.697182 2.753160 4.123456 6.405548 5.112573 7.045495 8.272099 9.110022 10.551261 0.000000 3.423376 5.258960 2.675791 2.049311 4.564798 4.035010 8.638954 8.110756 9.217304 9.110105 11.772813 2.171486 1.103293 3.492769 2.208493 3.933825 2.857608 7.536746 6.200099 7.790812 9.135532 9.648405 11.155277 2.489449 0.000000 2.744654 2.563663 2.718908 2.813552 2.129126 5.618390 6.201741 5.725774 5.650308 5.752074 8.361283 2.188028 2.848273 1.109569 3.399641 2.161845 4.626389 4.786783 3.999826 4.872944 5.886331 6.443309 7.866153 3.083530 3.840941 0.000000 2.139683 3.965509 4.073805 3.431498 4.252054 2.439658 6.751290 6.736984 8.223244 8.634324 11.115407 2.723658 2.202935 3.247749 1.111183 2.637269 2.150501 5.923402 4.414164 6.528580 7.994508 8.798320 10.282474 2.438594 2.584104 3.989793 0.000000 2.118620 2.110778 4.186204 4.310226 2.715953 4.171564 5.030102 5.587660 6.284990 7.252546 9.574746 2.828362 3.345371 2.203310 2.662108 1.117544 3.990039 4.073584 2.678695 4.983670 6.288861 7.346290 8.745804 2.594487 4.171398 3.103104 2.367718 0.000000 2.502899 4.746152 5.361784 2.827548 5.988628 2.146706 7.036732 5.889853 8.258289 7.761746 10.232468 4.324317 2.980968 4.556817 2.161451 3.959042 1.107221 6.253998 5.039364 6.168772 7.645690 7.952493 9.439353 4.776682 3.431202 4.565193 3.043818 4.445854 0.000000 3.365526 5.717432 5.040404 3.037412 6.228820 2.134989 8.325997 7.525878 9.626999 9.323075 11.865026 4.129519 2.672309 4.918595 2.158139 4.574298 1.109891 7.525288 6.142983 7.670154 9.162831 9.586234 11.091500 4.328120 2.514836 5.179138 2.642766 4.771321 1.801416 0.000000 4.798825 2.577688 7.166525 6.986248 4.722518 7.227787 2.148333 3.397926 2.476559 4.494621 6.049346 6.206013 6.773097 4.739234 6.186717 3.943482 7.129644 1.106944 2.181148 2.167707 2.644223 4.119953 5.162399 6.427073 7.833624 4.764848 6.345029 4.239023 6.985877 8.143982 0.000000 3.368483 2.125352 6.434592 6.098967 4.367190 5.130106 2.694973 4.030292 4.969871 6.399443 8.271223 5.141915 5.481588 4.073110 4.489465 2.709846 5.368664 2.192471 1.111997 3.518834 4.734510 6.031788 7.266564 5.050232 6.409088 4.567767 4.339412 2.465954 5.525195 6.386087 2.585725 0.000000 2.606482 2.126439 6.448075 5.300139 4.946152 4.314293 2.789491 2.772764 4.904576 5.575088 7.605182 5.146700 5.035074 4.143389 3.940276 2.723810 4.444036 2.190470 1.104309 2.742978 4.254385 5.207068 6.571989 5.351328 6.015108 4.310369 4.180897 3.031382 4.288639 5.540412 3.100549 1.810868 0.000000 3.996835 2.618466 6.680090 5.604858 5.099905 6.492590 3.339512 2.072271 2.777095 2.780327 5.063732 5.813584 5.919195 4.463796 5.464690 3.823412 6.077276 2.176032 2.687291 1.103230 2.189042 2.753468 4.237952 6.420566 7.014763 3.981504 6.062350 4.659980 5.561065 7.053829 2.631093 3.763322 2.826968 0.000000 6.692003 4.898723 9.453190 8.665166 7.318998 8.826222 2.700454 2.732864 2.066525 3.385999 3.813947 8.553697 8.826015 7.095514 8.180889 6.298617 8.760712 2.774838 4.262489 2.179716 1.105509 2.211503 2.693690 8.965882 9.920576 6.791623 8.557589 6.797054 8.304976 9.818626 2.893854 4.915417 4.595039 3.093118 0.000000 4.696412 4.882699 0.993045 3.812829 2.396591 6.854797 8.556335 8.486857 8.004745 8.352255 10.885345 1.986442 3.302251 2.546416 4.483866 4.001470 5.823739 7.201415 6.268003 7.571030 8.500459 9.144773 10.497498 2.416530 3.607294 2.838201 4.652175 4.304293 6.161240 5.930410 6.973319 6.450539 6.680435 6.756876 9.356696 0.000000 2.364583 3.815742 3.433381 0.994808 4.256334 4.341835 7.021666 5.872963 7.041788 6.442792 9.114641 2.813992 2.000557 2.838472 2.511215 3.114221 3.029001 5.804360 4.816866 5.581267 6.823690 7.062831 8.557917 3.769930 2.861611 2.377636 3.559823 4.023867 2.655319 3.420717 6.194093 5.492123 4.547873 4.647257 7.720779 4.139845 0.000000 4.079388 2.657218 3.729572 5.004403 0.990376 6.882930 5.811679 6.288927 5.163431 6.281613 8.537372 3.269718 4.535696 2.013900 4.808981 2.709914 6.249818 4.473264 3.938122 5.097214 5.826511 6.793131 8.033293 3.509233 5.404076 2.359129 4.903208 3.030585 6.418363 6.883131 3.971043 4.101449 4.752164 4.559673 6.541408 3.226883 4.659238 0.000000 6.493879 5.385027 9.297140 7.855916 7.848298 8.486697 4.398469 2.383617 3.382259 2.128412 3.113817 8.510942 8.426578 7.219387 7.915101 6.575127 8.183169 4.062911 5.062497 2.580774 2.162616 1.112393 2.147861 9.177223 9.485478 6.607646 8.590753 7.374466 7.439406 9.149982 4.538815 6.048812 4.946470 2.802419 2.651287 9.404164 6.861415 7.234150 0.000000 3.774328 5.862750 6.980626 4.944638 7.308317 0.989058 7.346312 6.672340 9.486461 9.361045 11.621934 5.757009 4.561853 6.050481 3.261648 5.069884 2.028498 6.972460 5.657582 7.194875 8.737286 9.240284 10.662275 5.785054 4.760346 6.373479 3.418472 5.082041 2.346527 2.509428 7.816724 5.790836 4.783745 6.901411 9.153926 7.729437 4.873196 7.751136 8.635346 0.000000 5.641283 4.029971 8.780527 8.307047 6.444204 7.212249 0.987385 3.612447 4.255147 6.125748 7.195965 7.583188 7.915824 6.325024 6.916429 5.100676 7.583714 2.051940 2.764628 3.261419 3.819020 5.257206 6.076374 7.580011 8.898048 6.569355 6.864944 5.030846 7.525791 8.665742 2.382645 2.590511 3.249393 4.147162 3.401040 8.701450 7.544336 5.876184 5.347350 7.659699 0.000000 5.222481 4.254395 8.877881 7.501183 7.177563 6.660726 2.039719 0.996757 4.096451 4.547791 5.736276 7.727042 7.596068 6.525145 6.612064 5.339110 6.839727 2.445377 3.174953 1.990006 2.816496 3.517780 4.526817 8.074850 8.616456 6.364441 6.987229 5.768680 6.365185 7.931662 3.421851 3.871157 2.850303 2.851320 2.692266 9.036680 6.585361 6.689037 3.038652 6.824218 2.978393 0.000000 6.296573 4.335723 7.837262 7.514900 5.846355 9.054111 4.492048 4.083739 0.999332 2.079129 3.596866 7.313757 7.842545 5.817198 7.702033 5.649151 8.554827 3.518823 4.618132 2.811670 1.972512 2.424764 3.227620 7.916374 8.928366 5.252392 8.211959 6.386697 8.101102 9.465408 3.080915 5.419826 5.198428 2.714825 2.844911 7.600306 6.635358 4.989984 3.385059 9.547141 5.078821 4.612361 0.000000 8.672054 7.115846 11.300800 10.235282 9.430582 10.719199 5.130756 4.252072 3.656817 3.457479 2.075102 10.543777 10.683660 9.115787 10.149198 8.475134 10.547625 5.239904 6.629564 4.183623 2.890915 2.249942 1.114072 11.113531 11.772753 8.586003 10.690879 9.127001 9.892418 11.560124 5.380977 7.400640 6.764306 4.776730 2.578179 11.241507 9.248839 8.642716 2.594331 10.902409 5.863424 4.392804 3.978967 0.000000 7.494382 6.106848 9.108203 8.183296 7.732583 10.016149 6.137122 4.659571 3.221884 1.000629 2.085928 8.708397 8.907831 7.376369 8.848382 7.273604 9.386527 5.357739 6.361702 4.046318 3.151879 1.994888 2.324133 9.511649 9.953175 6.546671 9.588875 8.195273 8.668667 10.227277 5.316453 7.350117 6.570704 3.777037 3.960545 9.040221 7.260646 7.020305 2.709745 10.317151 6.942261 5.395096 2.570798 3.435057 0.000000 C12H22O11 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,17,19,22,18,15,21,20,13,12,14,16,11,6,10,7,9,8,4,3,5,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s13;s1s2s14;s6s15;s7;s2s18;s8s18;s9s20;s10s21;s11s22;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s6;s7;s8;s9;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3725851 0.1063146 0.0991801 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= 16653 NPrTT= 84804 LenC2= 13632 LenP2D= 41759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.87D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 258 258 258 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.90810869700 -1296.04636736644 -0.138258669436 -1296.24898348221 -0.202616115772 -1295.52526413017 0.723719352038 -1296.24496708756 -0.719702957389 -1296.32695742023 -0.081990332663 -1296.32740480032 -0.000447380090 -1296.32762038244 -0.000215582124 -1296.32763055348 -0.000010171036 -1296.32754743190 0.000083121575 -1296.32754784514 -0.000000413242 -1296.32754784326 0.000000001879 -1296.32754815667 -0.000000313409 -1296.32754819981 -0.000000043140 -1296.32754820085 -0.000000001036 -1296.32754820093 -0.000000000078 -1296.32754820095 -0.000000000019 -1296.32754820 17 1.290679012949e+03 -7.352653827547e+03 2.611604630056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133245. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.75D+02 4.10D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.49D+01 1.47D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.29D-01 3.57D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.18D-05 5.40D-04. 91 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 5.93D-09 5.97D-06. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.65D-13 6.29D-08. 1 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.38D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.465 2.208 167.144 -0.913 3.092 147.774 267.828 6.882 278.350 2.038 11.023 249.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4422.900S Sat Sep 2 18:12:30 2017 -18.79924 -18.79864 -18.79514 -18.78794 -18.78403 -18.78324 -18.76809 -18.76748 -18.76727 -18.76062 -18.75887 -10.01661 -10.01274 -9.97537 -9.97343 -9.96999 -9.96940 -9.96874 -9.96386 -9.96363 -9.96209 -9.96014 -9.95588 -0.99665 -0.99609 -0.96785 -0.95682 -0.95464 -0.94967 -0.93371 -0.93269 -0.92821 -0.92700 -0.92005 -0.73620 -0.72592 -0.72001 -0.70138 -0.65708 -0.63390 -0.59835 -0.57568 -0.56240 -0.55594 -0.54357 -0.53522 -0.49977 -0.49702 -0.48430 -0.48277 -0.48160 -0.46556 -0.46428 -0.45658 -0.44832 -0.44258 -0.43983 -0.42370 -0.41659 -0.40971 -0.40619 -0.39646 -0.39329 -0.38499 -0.37694 -0.36644 -0.36236 -0.35507 -0.35174 -0.34918 -0.32255 -0.32148 -0.31600 -0.30865 -0.30317 -0.30230 -0.29267 -0.28835 -0.28329 -0.27618 -0.26196 -0.25479 -0.25288 -0.25092 -0.24625 -0.24037 -0.23859 -0.22726 -0.22123 -0.21714 -0.21594 -0.10223 -0.00808 0.01191 0.01631 0.02657 0.02931 0.05040 0.06188 0.06588 0.07147 0.08184 0.08734 0.09041 0.10017 0.10207 0.10311 0.10699 0.10976 0.11116 0.12198 0.12261 0.12769 0.13403 0.13622 0.13739 0.14126 0.14461 0.15492 0.15826 0.16435 0.17000 0.17440 0.18173 0.18970 0.19241 0.19864 0.20338 0.20923 0.21277 0.22331 0.22703 0.23344 0.24569 0.25326 0.26181 0.27016 0.27677 0.29131 0.30027 0.31339 0.31794 0.32466 0.33054 0.33921 0.34287 0.34881 0.35322 0.36752 0.37767 0.38543 0.39018 0.39212 0.40090 0.40799 0.41226 0.41912 0.42475 0.43011 0.43805 0.44730 0.45280 0.46307 0.46833 0.47813 0.48389 0.49336 0.49808 0.52034 0.52558 0.54609 0.57367 0.60023 0.62718 0.62894 0.63232 0.64258 0.64530 0.65082 0.66142 0.66871 0.69865 0.70610 0.73353 0.73975 0.74712 0.76082 0.77039 0.78254 0.79269 0.79719 0.80319 0.81348 0.82276 0.83147 0.84421 0.84798 0.85325 0.86675 0.86732 0.87881 0.88988 0.90697 0.91731 0.92285 0.93461 0.93916 0.94945 0.95511 0.95940 0.96720 0.97266 0.98617 0.99556 0.99963 1.00885 1.02777 1.04213 1.06000 1.08185 1.09292 1.09870 1.10259 1.10856 1.12552 1.13838 1.14471 1.16256 1.16881 1.18267 1.19397 1.22073 1.22988 1.24307 1.27189 1.28317 1.31547 1.36790 1.43439 1.45833 1.56282 1.62331 1.64160 1.67422 1.68482 1.69529 1.71088 1.72926 1.77348 1.77611 1.87772 22.38118 22.40393 22.48134 22.51430 22.53735 22.54277 22.57896 22.59710 22.60892 22.62892 22.64278 22.65016 41.44809 41.45834 41.47138 41.48059 41.49539 41.51277 41.51408 41.51930 41.53213 41.54546 41.58519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.266468 -0.289383 -0.425901 -0.420048 -0.459277 -0.454167 -0.500415 -0.453438 -0.442021 -0.473340 -0.209300 -0.073865 -0.157015 -0.191493 -0.036619 0.012123 -0.372535 -0.138379 -0.271940 -0.117437 -0.132919 -0.157744 -0.076392 0.192249 0.252861 0.248286 0.227951 0.195519 0.220055 0.208660 0.250433 0.185965 0.258250 0.276280 0.248078 0.357599 0.341636 0.362861 0.272714 0.350884 0.364750 0.368422 0.357360 0.194896 0.372262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O O O C C C C C C C C C C C C -0.266468 -0.289383 -0.068302 -0.078412 -0.096416 -0.103283 -0.135665 -0.085016 -0.084661 -0.101078 -0.209300 0.118385 0.095846 0.056793 0.191332 0.207642 0.056180 0.112055 0.172275 0.158843 0.115159 0.114970 0.118504 0.00000 -2.12115774e-01 1.73426700e+00 1.39111727e+00 1.90464942e+02 2.20761983e+00 1.67144067e+02 -9.13435087e-01 3.09185255e+00 1.47774194e+02 -3.9728 -2.1705 -0.0002 0.0006 0.0010 6.1159 8.4293 19.9411 26.2317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1872 19.7939 26.2042 44.2015 52.3955 63.3235 75.8451 87.6312 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