Gaussian 09 GINC-KIMIK2068 CBGUSER 000186589 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:26,21,19,18,22,17,24,16,15,20,25,10,14,23,7,9,11,8,6,5,12,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:41OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s4s9;s1s8s12;s11;s8s14;s7;s10s16;s9;s10;s11;s18s19;s14;s2s20;s22s23;s3s4;s25;s15;s16;s17;s18;s19;s20;s21;s22;s4;s24;s1;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5298.inp" -scrdir="/scratch/" chk=000186589.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000186589 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 24 25 26 26 26 13 37 23 38 25 12 25 35 6 7 8 9 10 11 16 13 15 12 18 17 19 14 20 13 15 22 27 17 28 29 21 30 21 31 23 32 33 24 34 24 36 26 39 40 41 1.3822 1.0306 1.4062 0.9891 1.2838 1.4336 1.3754 1.0242 1.4408 1.4356 1.4504 1.4458 1.441 1.4558 1.4412 1.4591 1.4006 1.4612 1.4217 1.44 1.4259 1.4512 1.4278 1.3905 1.4253 1.4341 1.0936 1.3861 1.0935 1.0961 1.4166 1.0957 1.4027 1.0956 1.3982 1.0923 1.0955 1.3928 1.0956 1.4313 1.0976 1.5228 1.1049 1.0991 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 23 12 12 25 6 6 7 5 5 9 5 5 11 5 5 13 6 6 12 6 6 17 7 7 14 4 4 9 1 1 8 11 11 15 8 8 14 7 7 17 10 10 16 9 9 21 10 10 21 11 11 23 18 18 19 14 14 24 2 2 20 22 22 23 3 3 4 25 25 25 39 39 40 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 37 38 25 35 35 7 8 8 9 10 10 11 16 16 13 15 15 12 18 18 17 19 19 14 20 20 9 13 13 8 12 12 15 22 22 14 27 27 17 28 28 16 29 29 21 30 30 21 31 31 23 32 32 19 33 33 24 34 34 20 24 24 23 36 36 4 26 26 39 40 41 40 41 41 110.0227 110.9722 129.0934 114.4905 116.3493 120.6913 119.2396 120.0646 120.4115 119.7677 119.8157 119.7827 118.0917 122.1249 119.8341 119.9052 120.2378 118.949 118.3611 122.6877 118.5565 119.8652 121.5773 118.6619 122.9012 118.4365 117.2141 121.6574 121.011 116.1309 123.4684 120.3374 120.2569 119.2408 120.5023 121.3276 118.6385 120.0331 121.6018 119.5365 118.8607 121.2827 118.4512 120.2653 121.2513 120.8342 117.8469 119.9721 119.3629 120.6572 120.7368 121.7419 117.5213 120.6836 119.2764 120.0358 121.3531 118.572 120.0749 117.1094 121.7244 121.1662 119.0665 120.6697 120.2638 122.2536 121.7455 115.999 112.0682 108.5713 110.6686 108.9187 108.1659 108.3684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 25 25 35 35 12 12 35 35 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 16 16 5 5 11 11 5 5 15 15 5 5 13 13 6 6 18 18 6 6 12 12 6 6 19 19 6 6 17 17 7 7 20 20 7 7 14 14 4 4 9 9 11 11 22 22 11 11 15 15 7 7 28 28 9 9 30 30 10 10 31 31 11 11 32 32 14 14 34 34 2 2 20 20 3 3 3 4 4 4 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 13 13 23 23 12 12 12 12 25 25 25 25 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 15 15 15 15 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 14 14 14 14 20 20 20 20 13 13 13 13 15 15 15 15 22 22 22 22 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 8 12 20 24 9 13 9 13 3 26 3 26 9 10 9 10 11 16 11 16 13 15 13 15 12 18 12 18 17 19 17 19 14 20 14 20 17 28 17 28 1 12 1 12 14 27 14 27 4 13 4 13 21 30 21 30 16 29 16 29 21 31 21 31 15 22 15 22 23 32 23 32 1 8 1 8 8 27 8 27 24 34 24 34 10 29 10 29 19 33 19 33 18 33 18 33 2 24 2 24 23 36 23 36 22 36 22 36 39 40 41 39 40 41 -154.5346 28.3574 179.936 -0.0655 148.7785 -35.1265 -28.1057 147.9893 4.5206 -174.9784 -178.6437 1.8573 179.6321 0.4558 0.393 -178.7833 -179.3557 0.3481 -0.1228 179.581 -2.6745 179.065 178.0815 -0.179 3.5875 -176.9311 -177.2365 2.2448 -0.9764 178.6697 179.8423 -0.5116 0.3359 -179.8627 -179.3556 0.4459 -0.6379 179.7326 179.0586 -0.5709 -176.336 0.8688 1.9186 179.1235 0.2631 179.9381 -177.9903 1.6846 170.6527 -5.4691 -8.805 175.0732 -2.3512 174.5934 177.1095 -5.9459 0.7074 -179.6161 -178.9323 0.7442 -1.1947 179.8147 178.4404 -0.5503 -0.2578 179.8146 179.9318 0.0042 -179.8347 0.1967 -0.0328 179.9985 4.281 -172.7105 -179.771 3.2374 -0.0424 -179.7129 179.8843 0.2138 0.0071 179.987 -179.9204 0.0596 0.1079 -179.5627 179.7399 0.0692 0.6802 179.9341 -176.3527 2.9012 1.1319 -178.1163 -179.8907 0.8611 -179.9507 0.0507 0.0192 -179.9793 0.0095 179.9961 -179.9701 0.0164 179.9629 -0.0237 -0.0386 179.9747 132.6033 12.253 -106.5664 -47.8949 -168.2452 72.9354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 90691 LenC2= 14583 LenP2D= 46246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.04D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00901 0.01424 0.01470 0.01496 0.01508 0.01532 0.01543 0.01565 0.01591 0.01603 0.01610 0.01613 0.01633 0.01688 0.01718 0.01761 0.01787 0.01793 0.01809 0.01839 0.01848 0.01866 0.01886 0.01889 0.01912 0.01919 0.01925 0.01956 0.01974 0.02009 0.02020 0.02115 0.02316 0.02740 0.06782 0.07536 0.13482 0.15695 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16049 0.16092 0.16235 0.16700 0.19506 0.21195 0.22170 0.22409 0.22560 0.23504 0.23546 0.23663 0.24542 0.24630 0.24652 0.24838 0.24938 0.24994 0.25000 0.25004 0.25427 0.26691 0.30379 0.31596 0.32534 0.33103 0.33217 0.33865 0.33937 0.33946 0.34119 0.34172 0.34176 0.34187 0.34282 0.34393 0.34413 0.34553 0.35324 0.36305 0.36716 0.37388 0.37730 0.38148 0.38277 0.38635 0.38693 0.39263 0.39474 0.39795 0.40610 0.40888 0.41015 0.41101 0.42037 0.42769 0.43984 0.44300 0.44521 0.44614 0.44780 0.46054 0.46692 0.47384 0.47956 0.49661 0.66446 0.69033 1.46164 RFO step: Lambda=-1.66156234D-07. 1 2 0.00083192 0.00000095 0.00000092 0.00000033 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 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 2.59914 1.97415 2.65732 1.86908 2.43248 2.72347 2.59822 1.93433 2.72044 2.71335 2.73936 2.73180 2.72337 2.75097 2.72311 2.75987 2.64589 2.76037 2.68650 2.72110 2.69440 2.74183 2.69801 2.64848 2.69345 2.70980 2.06687 2.61869 2.06641 2.07130 2.67688 2.07130 2.64977 2.07038 2.64231 2.06409 2.07016 2.63207 2.07033 2.70466 2.07422 2.86905 2.08487 2.08618 2.08452 1.92592 1.93682 2.28396 1.98299 2.01591 2.10649 2.08115 2.09548 2.10151 2.09017 2.09141 2.09074 2.06145 2.13098 2.09722 2.09256 2.09302 2.08080 2.06463 2.13772 2.06956 2.09252 2.12109 2.07084 2.14524 2.06710 2.02000 2.15322 2.10842 2.01295 2.17589 2.09338 2.09840 2.08136 2.10343 2.11833 2.06907 2.09577 2.12194 2.08654 2.07469 2.11662 2.06738 2.09917 2.11729 2.11037 2.05425 2.09334 2.08356 2.10614 2.10719 2.12487 2.05113 2.10627 2.08154 2.09530 2.11797 2.06941 2.09580 2.04387 2.12451 2.11481 2.07794 2.10620 2.09905 2.14882 2.09887 2.03548 1.98368 1.90891 1.89751 1.89937 1.90150 1.86953 -2.73730 0.45163 3.14045 -0.00107 2.65484 -0.54629 -0.45719 2.62486 0.05253 -3.09589 -3.11907 0.01570 3.13551 0.00845 0.00711 -3.11995 -3.13058 0.00568 -0.00229 3.13397 -0.04621 3.12562 3.10849 -0.00287 0.06322 -3.08750 -3.09292 0.03954 -0.01730 3.11816 3.13875 -0.00898 0.00587 -3.13894 -3.13018 0.00820 -0.01108 3.13724 3.12506 -0.00981 -3.08338 0.01328 0.02796 3.12463 0.00438 3.14011 -3.10705 0.02868 2.98645 -0.09725 -0.14562 3.05387 -0.04142 3.04468 3.09073 -0.10636 0.01227 -3.13508 -3.12309 0.01275 -0.02117 3.13857 3.11411 -0.00934 -0.00446 3.13869 3.14020 0.00017 -3.13900 0.00335 -0.00062 -3.14145 0.07191 -3.02031 -3.13214 0.05884 -0.00067 -3.13632 3.13934 0.00369 0.00010 3.14129 -3.13992 0.00126 0.00206 -3.13367 3.13697 0.00124 0.01191 3.14013 -3.07590 0.05231 0.02008 -3.10803 -3.13989 0.01518 -3.14071 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-0.00031 -0.00005 0.00029 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00000 -0.00007 0.00003 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00016 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00001 -0.00003 0.00010 0.00000 -0.00016 0.00020 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00005 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00011 -0.00012 -0.00008 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00032 -0.00037 -0.00001 -0.00003 -0.00006 -0.00015 0.00011 0.00014 -0.00088 0.00007 -0.00002 0.00002 0.00103 0.00103 0.00046 0.00047 -0.00009 -0.00098 0.00048 -0.00040 0.00007 -0.00003 -0.00008 -0.00018 -0.00015 -0.00002 0.00000 0.00013 0.00019 0.00025 0.00004 0.00010 0.00012 -0.00022 0.00021 -0.00012 0.00006 0.00013 -0.00004 0.00003 -0.00006 0.00009 -0.00019 -0.00004 0.00004 -0.00006 0.00017 0.00007 0.00057 -0.00034 0.00051 -0.00040 -0.00014 -0.00005 -0.00009 0.00001 -0.00025 -0.00026 0.00010 0.00009 0.00013 0.00019 -0.00022 -0.00015 -0.00004 0.00006 -0.00011 -0.00001 0.00005 -0.00009 0.00012 -0.00002 0.00001 0.00005 -0.00013 -0.00009 -0.00004 -0.00004 0.00011 0.00011 -0.00064 0.00036 -0.00063 0.00037 0.00009 -0.00001 0.00005 -0.00004 0.00002 0.00000 0.00005 0.00004 -0.00001 -0.00012 0.00009 -0.00001 -0.00005 0.00007 -0.00011 0.00001 -0.00004 -0.00016 0.00010 -0.00002 0.00000 -0.00004 -0.00001 -0.00004 0.00005 -0.00001 0.00006 0.00000 -0.00008 -0.00001 -0.00004 0.00002 0.00138 0.00160 0.00148 0.00224 0.00246 0.00234 2.59914 1.97401 2.65733 1.86908 2.43217 2.72342 2.59851 1.93432 2.72040 2.71336 2.73937 2.73178 2.72342 2.75096 2.72311 2.75980 2.64592 2.76039 2.68653 2.72110 2.69437 2.74183 2.69802 2.64864 2.69343 2.70982 2.06688 2.61869 2.06641 2.07130 2.67684 2.07129 2.64979 2.07038 2.64231 2.06409 2.07016 2.63206 2.07033 2.70466 2.07422 2.86898 2.08491 2.08619 2.08449 1.92602 1.93683 2.28380 1.98319 2.01588 2.10651 2.08112 2.09548 2.10153 2.09016 2.09140 2.09075 2.06144 2.13099 2.09725 2.09253 2.09300 2.08086 2.06463 2.13766 2.06955 2.09253 2.12109 2.07083 2.14526 2.06709 2.02001 2.15333 2.10829 2.01286 2.17591 2.09341 2.09841 2.08136 2.10342 2.11835 2.06905 2.09577 2.12194 2.08654 2.07468 2.11663 2.06738 2.09917 2.11731 2.11034 2.05426 2.09334 2.08357 2.10614 2.10719 2.12487 2.05112 2.10626 2.08158 2.09527 2.11797 2.06941 2.09580 2.04387 2.12450 2.11482 2.07794 2.10620 2.09905 2.14886 2.09918 2.03511 1.98367 1.90888 1.89745 1.89921 1.90161 1.86967 -2.73818 0.45171 3.14043 -0.00106 2.65587 -0.54526 -0.45673 2.62532 0.05243 -3.09687 -3.11859 0.01530 3.13558 0.00842 0.00703 -3.12013 -3.13074 0.00566 -0.00229 3.13410 -0.04602 3.12587 3.10853 -0.00277 0.06334 -3.08772 -3.09270 0.03942 -0.01724 3.11829 3.13871 -0.00895 0.00581 -3.13885 -3.13037 0.00816 -0.01103 3.13718 3.12524 -0.00974 -3.08282 0.01294 0.02847 3.12423 0.00423 3.14007 -3.10714 0.02869 2.98620 -0.09751 -0.14552 3.05396 -0.04129 3.04487 3.09051 -0.10651 0.01223 -3.13501 -3.12320 0.01274 -0.02112 3.13847 3.11423 -0.00936 -0.00445 3.13874 3.14007 0.00008 -3.13905 0.00331 -0.00052 -3.14135 0.07127 -3.01995 -3.13276 0.05921 -0.00058 -3.13633 3.13939 0.00365 0.00012 3.14129 -3.13987 0.00130 0.00205 -3.13379 3.13707 0.00123 0.01187 3.14020 -3.07601 0.05232 0.02004 -3.10819 -3.13979 0.01516 -3.14072 0.00077 0.00014 -3.14156 0.00011 3.14143 -3.14105 0.00026 3.14092 -0.00039 -0.00056 3.14131 -3.05573 1.10127 -0.93478 0.09334 -2.03284 2.21429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000021 0.006172 0.000832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.128662e-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 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 24 25 26 26 26 13 37 23 38 25 12 25 35 6 7 8 9 10 11 16 13 15 12 18 17 19 14 20 13 15 22 27 17 28 29 21 30 21 31 23 32 33 24 34 24 36 26 39 40 41 1.3754 1.0447 1.4062 0.9891 1.2872 1.4412 1.3749 1.0236 1.4396 1.4358 1.4496 1.4456 1.4411 1.4558 1.441 1.4605 1.4001 1.4607 1.4216 1.4399 1.4258 1.4509 1.4277 1.4015 1.4253 1.434 1.0937 1.3857 1.0935 1.0961 1.4165 1.0961 1.4022 1.0956 1.3983 1.0923 1.0955 1.3928 1.0956 1.4312 1.0976 1.5182 1.1033 1.104 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 13 23 12 12 25 6 6 7 5 5 9 5 5 11 5 5 13 6 6 12 6 6 17 7 7 14 4 4 9 1 1 8 11 11 15 8 8 14 7 7 17 10 10 16 9 9 21 10 10 21 11 11 23 18 18 19 14 14 24 2 2 20 22 22 23 3 3 4 25 25 25 39 39 40 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 37 38 25 35 35 7 8 8 9 10 10 11 16 16 13 15 15 12 18 18 17 19 19 14 20 20 9 13 13 8 12 12 15 22 22 14 27 27 17 28 28 16 29 29 21 30 30 21 31 31 23 32 32 19 33 33 24 34 34 20 24 24 23 36 36 4 26 26 39 40 41 40 41 41 110.3471 110.9719 130.861 113.6167 115.5031 120.6928 119.241 120.0619 120.4076 119.7581 119.8291 119.7907 118.1123 122.0963 120.1616 119.8948 119.921 119.2212 118.2946 122.4821 118.577 119.8927 121.5294 118.6505 122.9134 118.4359 115.7374 123.3703 120.8034 115.3333 124.6696 119.942 120.2294 119.2531 120.5174 121.3716 118.5487 120.0788 121.5784 119.5497 118.8708 121.2731 118.4523 120.2737 121.312 120.9153 117.6997 119.9395 119.3792 120.673 120.7331 121.7459 117.521 120.6802 119.2637 120.0517 121.3509 118.5685 120.0806 117.1048 121.7252 121.17 119.0571 120.6764 120.2665 123.1181 120.2562 116.6245 113.6562 109.3725 108.7191 108.8256 108.9479 107.1159 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 37 37 38 38 25 25 35 35 12 12 35 35 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 16 16 5 5 11 11 5 5 15 15 5 5 13 13 6 6 18 18 6 6 12 12 6 6 19 19 6 6 17 17 7 7 20 20 7 7 14 14 4 4 9 9 11 11 22 22 11 11 15 15 7 7 28 28 9 9 30 30 10 10 31 31 11 11 32 32 14 14 34 34 2 2 20 20 3 3 3 4 4 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 13 13 23 23 12 12 12 12 25 25 25 25 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 15 15 15 15 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 14 14 14 14 20 20 20 20 13 13 13 13 15 15 15 15 22 22 22 22 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 8 12 20 24 9 13 9 13 3 26 3 26 9 10 9 10 11 16 11 16 13 15 13 15 12 18 12 18 17 19 17 19 14 20 14 20 17 28 17 28 1 12 1 12 14 27 14 27 4 13 4 13 21 30 21 30 16 29 16 29 21 31 21 31 15 22 15 22 23 32 23 32 1 8 1 8 8 27 8 27 24 34 24 34 10 29 10 29 19 33 19 33 18 33 18 33 2 24 2 24 23 36 23 36 22 36 22 36 39 40 41 39 40 -156.8357 25.8767 179.9345 -0.0614 152.1114 -31.3002 -26.1952 150.3932 3.0095 -177.3815 -178.7096 0.8994 179.6513 0.4842 0.4073 -178.7599 -179.3693 0.3256 -0.1314 179.5634 -2.6478 179.0846 178.1033 -0.1643 3.6222 -176.9008 -177.2113 2.2657 -0.9912 178.6575 179.8368 -0.5144 0.3363 -179.848 -179.3461 0.4697 -0.6346 179.7506 179.0528 -0.562 -176.6649 0.7608 1.6022 179.028 0.2508 179.9153 -178.0211 1.6435 171.1108 -5.5722 -8.3433 174.9737 -2.3731 174.4471 177.0858 -6.094 0.703 -179.6267 -178.9397 0.7306 -1.213 179.8266 178.4251 -0.5353 -0.2556 179.8338 179.9203 0.0097 -179.8517 0.1919 -0.0356 -179.992 4.12 -173.0509 -179.4582 3.371 -0.0385 -179.6979 179.871 0.2115 0.0059 179.9826 -179.9044 0.0723 0.1181 -179.5463 179.7354 0.071 0.6826 179.916 -176.2363 2.9971 1.1506 -178.0768 -179.9027 0.8699 -179.9497 0.0463 0.0086 -179.9955 0.0036 179.9912 -179.9728 0.0148 179.9659 -0.0217 -0.0299 179.9826 -175.1594 63.0064 -53.6436 5.2198 -116.6145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 AuxInfo=1/0/N:26,21,19,18,22,17,24,16,15,20,25,10,14,23,7,9,11,8,6,5,12,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:41OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s4s9;s1s8s12;s11;s8s14;s7;s10s16;s9;s10;s11;s18s19;s14;s2s20;s22s23;s3s4;s25;s15;s16;s17;s18;s19;s20;s21;s22;s4;s24;s1;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.436378 0.000000 2.405687 10.653920 0.000000 2.907284 10.269055 2.329045 0.000000 3.744329 6.195755 5.405289 4.309903 0.000000 4.260115 7.424197 5.372034 3.787074 1.440787 0.000000 4.910253 4.925294 6.748857 5.743533 1.435604 2.499660 0.000000 2.411638 6.499177 4.374120 3.797036 1.450395 2.494194 2.500173 0.000000 3.771966 8.694009 4.318272 2.471019 2.505028 1.445803 3.820823 2.881200 0.000000 5.700960 7.594853 6.706335 4.961470 2.492770 1.440996 2.889033 3.812896 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0.27389 1.17456 0.81420 0.79250 0.23678 0.90213 0.81365 0.75314 0.01810 0.08967 0.13279 1.17417 0.81432 0.72474 0.72601 0.85895 0.95567 0.92912 0.14422 0.26076 0.19779 0.51077 0.18712 0.51907 0.25376 0.51592 0.24804 0.51904 0.26336 0.51603 0.23986 0.51419 0.23687 0.51675 0.25782 0.51583 0.23217 0.49346 0.18309 0.51319 0.26348 0.44954 0.18085 0.48472 0.15806 0.50536 0.25944 0.50422 0.22326 0.50336 0.24590 2.0111 -0.9182 1.2945 2.5620 -97.2187 -145.2961 -157.4238 -13.8229 8.4614 2.6889 36.0942 -11.9832 -24.1109 -13.8229 8.4614 2.6889 27.5614 -96.7916 -14.1566 -42.9576 100.8643 23.7072 5.2247 -3.8405 2.3004 19.8174 -7114.5729 -3700.1188 -208.2267 -618.5765 88.1504 -328.6007 55.7150 -102.0654 34.3666 -2048.9770 -1715.0777 -754.3395 68.2304 16.3310 -35.4596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:26,21,19,18,22,17,24,16,15,20,25,10,14,23,7,9,11,8,6,5,12,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:41OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s4s9;s1s8s12;s11;s8s14;s7;s10s16;s9;s10;s11;s18s19;s14;s2s20;s22s23;s3s4;s25;s15;s16;s17;s18;s19;s20;s21;s22;s4;s24;s1;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.410097 0.000000 2.524315 10.786049 0.000000 2.978694 10.292330 2.341206 0.000000 3.733720 6.195994 5.511103 4.321527 0.000000 4.258664 7.423412 5.455168 3.782907 1.439596 0.000000 4.894680 4.925334 6.863178 5.755471 1.435841 2.498848 0.000000 2.396601 6.499087 4.488376 3.823516 1.449608 2.492506 2.499661 0.000000 3.780003 8.693044 4.375851 2.457462 2.503775 1.445606 3.819936 2.879469 0.000000 5.699586 7.593808 6.784106 4.948217 2.491748 1.441145 2.887860 3.811331 2.497844 0.000000 5.083523 3.716216 7.331375 6.608227 2.501568 3.825065 1.455752 2.885282 5.005147 4.343479 0.000000 2.459481 8.892137 3.021636 1.441198 2.888643 2.507035 4.324120 2.477997 1.460726 3.826342 5.192156 0.000000 1.375406 7.933901 3.088033 2.502665 2.522251 2.887219 3.834182 1.460463 2.488917 4.328305 4.345307 1.401515 0.000000 4.171618 4.239687 6.564841 6.259021 2.864926 4.304147 2.499957 2.463687 5.170356 5.190254 1.450913 4.941037 3.795095 0.000000 2.747751 5.664972 5.152035 4.975591 2.466776 3.771849 2.866865 1.400147 4.279549 4.958056 2.493793 3.750345 2.476558 1.425314 0.000000 6.172947 5.211035 7.938952 6.550280 2.467393 2.849866 1.441008 3.801313 4.295447 2.462813 2.534752 5.173003 4.989317 3.837882 4.306911 0.000000 6.497833 6.571767 7.908042 6.227777 2.844576 2.477017 2.467427 4.294118 3.802647 1.439947 3.804039 4.983411 5.181681 4.966950 5.139917 1.385749 0.000000 4.982638 9.883792 5.002093 2.857521 3.784712 2.461524 4.959738 4.299451 1.421635 2.836745 6.260198 2.526896 3.797139 6.551221 5.699185 5.119833 4.276361 0.000000 6.542282 8.962580 7.179470 5.131706 3.793972 2.481527 4.313536 4.973712 2.870880 1.425814 5.769030 4.330755 5.180772 6.579315 6.227686 3.767862 2.500733 2.449435 0.000000 6.460832 2.392527 8.740993 8.022748 3.827378 5.030891 2.533045 4.311742 6.312746 5.264349 1.427726 6.601144 5.771447 2.473126 3.781286 2.997306 4.382872 7.491442 6.662358 0.000000 6.238357 10.000118 6.407585 4.268351 4.283273 2.844189 5.155894 5.158867 2.474024 2.448410 6.576072 3.823428 4.962689 7.147130 6.525735 4.910912 3.775040 1.416545 1.402196 7.638295 0.000000 5.028800 3.732530 7.457535 7.455831 4.298892 5.738056 3.809752 3.770521 6.567785 6.594131 2.488939 6.214021 4.958276 1.433967 2.482644 5.022573 6.256231 7.961873 7.994812 2.831497 8.580817 0.000000 7.004332 1.406195 9.386234 8.943519 4.957150 6.265310 3.805244 5.133013 7.459927 6.621367 2.456401 7.558573 6.553722 2.834142 4.259443 4.395094 5.780399 8.711455 8.030945 1.398251 8.957044 2.434095 0.000000 6.396433 2.478403 8.821068 8.705057 5.163129 6.578634 4.323740 4.927857 7.583680 7.210362 2.868658 7.404344 6.222107 2.464652 3.761886 5.258355 6.605826 8.932609 8.635434 2.464783 9.390625 1.392830 1.431242 0.000000 3.064318 11.100828 1.287213 1.374916 5.386440 5.028702 6.808856 4.618400 3.752607 6.247976 7.495818 2.561285 3.170712 6.930180 5.548815 7.726261 7.497282 4.113873 6.442578 8.923438 5.523065 7.980841 9.717056 9.306053 0.000000 4.505838 12.574413 2.435439 2.463002 6.754261 6.222127 8.187781 6.082439 4.839386 7.306024 8.946741 3.869733 4.642813 8.416460 7.037637 9.009539 8.639917 4.824196 7.261133 10.372844 6.147154 9.465993 11.195260 10.793822 1.518235 0.000000 2.356495 6.289367 4.785364 5.074269 3.451826 4.640080 3.960533 2.149515 4.894546 5.919136 3.485932 4.064527 2.669018 2.188705 1.093743 5.400308 6.202316 6.298730 7.120574 4.659480 7.271585 2.717059 4.897041 4.105992 5.387301 6.854020 0.000000 7.084331 4.566920 8.955279 7.630365 3.460807 3.943292 2.196927 4.689952 5.388838 3.445411 2.768222 6.242121 5.969126 4.206606 4.962781 1.093499 2.139939 6.182209 4.638944 2.666343 5.874116 5.170326 4.011691 5.110404 8.790171 10.090476 6.044868 0.000000 7.577579 7.032492 8.898918 7.126920 3.940638 3.464114 3.461082 5.390155 4.679196 2.186034 4.689879 5.955458 6.248428 5.947509 6.212265 2.157117 1.096085 4.906423 2.719463 5.034611 4.114799 7.174942 6.420166 7.387693 8.422496 9.490064 7.282738 2.466326 0.000000 5.164604 10.856628 4.644014 2.542762 4.689165 3.466424 5.949417 4.966652 2.196267 3.930254 7.188047 2.786918 4.174261 7.337558 6.347471 6.195562 5.369555 1.096082 3.421875 8.468569 2.156724 8.714365 9.643601 9.766350 3.608568 4.037509 6.805634 7.264659 5.975924 0.000000 7.617065 9.297326 8.262536 6.199085 4.671851 3.471125 4.945977 5.945228 3.966456 2.183114 6.382764 5.426154 6.249601 7.343223 7.135879 4.110634 2.729970 3.445486 1.095596 7.101263 2.175747 8.726900 8.495596 9.240384 7.505324 8.262458 8.076816 4.792561 2.488569 4.324029 0.000000 7.276653 2.559356 9.463737 8.540465 4.232612 5.222573 2.808792 5.001287 6.605649 5.152168 2.207371 7.108209 6.446658 3.480622 4.692210 2.707565 4.035613 7.649978 6.474938 1.092270 7.593485 3.922522 2.135318 3.435098 9.539923 10.952046 5.640426 2.010472 4.476673 8.683723 6.751388 0.000000 7.150208 11.031940 7.037743 4.892838 5.378328 3.939436 6.226143 6.224456 3.456986 3.443231 7.655713 4.697871 5.927968 8.241638 7.601085 5.887619 4.665289 2.173432 2.169034 8.685949 1.095480 9.675141 10.019192 10.479200 6.055843 6.447925 8.317905 6.798564 4.821671 2.462108 2.509745 8.589207 0.000000 4.807875 4.632930 7.191124 7.505107 4.917271 6.329239 4.678864 4.091691 6.968959 7.332806 3.475133 6.391848 5.039640 2.181530 2.694783 5.979373 7.146069 8.386634 8.696600 3.927023 9.147437 1.095569 3.433701 2.160997 7.851888 9.313137 2.466674 6.211902 8.111973 9.037930 9.501108 5.018079 10.234458 0.000000 3.921302 10.849526 3.217510 1.023603 4.757048 3.962018 6.159936 4.505929 2.564071 4.915239 7.148731 2.075284 3.321770 6.949382 5.741138 6.778460 6.273636 2.493077 4.847023 8.531750 3.821187 8.203259 9.536496 9.402576 2.037173 2.533429 5.934683 7.865854 7.074926 1.969602 5.856323 8.954904 4.292124 8.323610 0.000000 7.155075 2.735187 9.570318 9.622005 6.233707 7.657506 5.421367 5.901343 8.623922 8.307906 3.966199 8.364563 7.126082 3.462221 4.649869 6.331419 7.688541 9.988325 9.732887 3.454374 10.477568 2.169039 2.199286 1.097629 10.139122 11.621249 4.808879 6.120474 8.445824 10.797144 10.334254 4.328018 11.567536 2.501951 10.353566 0.000000 1.044673 9.393536 1.508867 2.615753 4.493124 4.778587 5.746300 3.265829 4.018536 6.201587 6.035122 2.585946 1.995567 5.156307 3.733393 6.956453 7.143442 5.019656 6.872172 7.424676 6.369080 5.995152 7.988167 7.369018 2.278225 3.675385 3.301179 7.913166 8.197386 4.983003 7.964551 8.215225 7.180459 5.717772 3.608018 8.104637 0.000000 8.827337 0.989075 11.235065 10.905239 6.941137 8.228419 5.745260 7.088273 9.444704 8.488718 4.439585 9.532505 8.485533 4.706247 6.112169 6.144248 7.516209 10.682151 9.874406 3.232361 10.870305 3.910837 1.987772 2.529928 11.634642 13.118728 6.596765 5.541884 8.008030 11.625424 10.245200 3.531524 11.916382 4.641608 11.511417 2.363130 9.808803 0.000000 5.143970 12.867311 3.362468 2.588319 6.862730 6.129817 8.288576 6.399305 4.702709 7.055654 9.186075 4.014997 5.029523 8.810030 7.487292 8.962299 8.442539 4.404172 6.823332 10.595978 5.613429 9.951901 11.516723 11.234978 2.205998 1.103265 7.439592 10.052319 9.209453 3.504701 7.761676 11.084524 5.775297 9.899317 2.207140 12.116743 4.444264 13.471635 0.000000 4.721447 12.953967 2.772338 3.161521 7.333420 6.925087 8.746699 6.537867 5.598883 8.065674 9.402113 4.511091 5.090277 8.762591 7.363908 9.645835 9.358629 5.695846 8.094437 10.822879 7.024902 9.718100 11.564323 11.069343 2.153067 1.103959 7.060670 10.710507 10.239143 4.967965 9.105591 11.458596 7.351144 9.473692 3.257892 11.840970 3.896382 13.447483 1.794983 0.000000 5.084550 13.172769 2.702793 3.214105 7.386902 6.848072 8.814862 6.702924 5.464322 7.905905 9.561871 4.537341 5.274600 9.009035 7.625755 9.631957 9.247322 5.374835 7.812915 10.985527 6.659414 10.030947 11.791935 11.365971 2.144008 1.103083 7.403706 10.711546 10.082327 4.520402 8.793118 11.571088 6.888777 9.845688 3.357313 12.175609 4.150493 13.705244 1.795639 1.775473 0.000000 0.3561675 0.1343284 0.0979798 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= 277 278 278 278 278 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 17391 NPrTT= 90691 LenC2= 14553 LenP2D= 46157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.13D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 278 278 278 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1126.02098057257 -1125.98082056381 0.040160008763 -1126.21935412185 -0.238533558038 -1126.32213967520 -0.102785553350 -1126.38756610493 -0.065426429726 -1126.39572576054 -0.008159655613 -1126.39756548463 -0.001839724086 -1126.39790572439 -0.000340239765 -1126.39794343547 -0.000037711082 -1126.39794502761 -0.000001592136 -1126.39794474223 0.000000285375 -1126.39794453033 0.000000211904 -1126.39794304081 0.000001489520 -1126.39812421282 -0.000181172007 -1126.39814050297 -0.000016290150 -1126.39813854471 0.000001958254 -1126.39814070877 -0.000002164057 -1126.39814072760 -0.000000018832 -1126.39814072916 -0.000000001559 -1126.39814072947 -0.000000000309 -1126.39814072951 -0.000000000036 -1126.39814072950 0.000000000006 -1126.39814073 22 1.121058759316e+03 -6.886170779283e+03 2.508007345404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. 7.91245853e-01 -3.61244660e-01 5.09314145e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023185329 -0.011811843 0.009851452 -0.000103345 -0.000031534 0.000001337 0.013143263 0.004180183 -0.005231527 0.004032217 -0.000581596 -0.001186569 0.000322448 0.000142554 -0.000053544 -0.000297746 0.000483958 -0.000061836 -0.000005514 -0.000105991 0.000040550 -0.001008771 0.000121525 -0.000457809 0.000906793 0.000504855 0.000348814 -0.000013451 0.000050009 -0.000032456 0.000057232 0.000092113 -0.000014349 0.001262452 -0.006934046 0.000978250 -0.006715050 0.012304331 -0.000326349 -0.000215730 -0.000119478 -0.000018932 0.000784943 -0.000515219 0.000099836 0.000168198 -0.000143276 0.000005237 -0.000195977 0.000152213 -0.000010965 -0.000215882 0.000830127 0.000077205 0.000251305 0.000063460 0.000009766 0.000021946 0.000031919 0.000004870 -0.000246621 -0.000110007 -0.000003724 0.000096999 -0.000076182 0.000007319 0.000085941 0.000107007 0.000001644 -0.000092673 -0.000047923 0.000000139 0.006508047 -0.004950830 0.003355575 -0.001354486 0.000641932 -0.000658520 0.000417489 0.000108229 0.000053734 -0.000021778 -0.000028458 -0.000003355 -0.000014033 -0.000014651 -0.000004093 0.000275815 0.000575398 0.000300820 0.000017081 -0.000008011 -0.000009238 -0.000000206 -0.000016311 0.000000859 -0.000001707 -0.000025644 0.000002557 0.000021592 -0.000008856 0.000001590 0.000599701 0.000111229 -0.000395208 -0.000016647 -0.000000705 0.000002364 0.004880535 0.004913479 -0.006588952 0.000018343 -0.000003013 0.000000957 -0.000138795 -0.000121047 -0.000121186 0.000115890 0.000124804 0.000096820 -0.000144489 0.000115297 -0.000063084 0.023185329 0.003416129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1126.40119165245 -1126.40119510050 -0.000003448053 -1126.40118374299 0.000011357511 -1126.40119474541 -0.000011002423 -1126.40119172680 0.000003018607 -1126.40119231384 -0.000000587035 -1126.40118664542 0.000005668423 -1126.40117670366 0.000009941753 -1126.40145003079 -0.000273327124 -1126.40146229637 -0.000012265585 -1126.40146222971 0.000000066661 -1126.40146230675 -0.000000077036 -1126.40146230741 -0.000000000663 -1126.40146230814 -0.000000000729 -1126.40146230814 0.000000000002 -1126.40146230813 0.000000000005 -1126.40146230820 -0.000000000066 -1126.40146231 17 1.120942713540e+03 -6.878065807152e+03 2.503985878944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.798459 -18.762722 -18.762144 -14.065204 -10.030979 -9.974220 -9.972039 -9.952535 -9.929956 -9.924248 -9.922917 -9.920248 -9.919571 -9.919353 -9.918705 -9.917813 -9.916727 -9.915612 -9.915096 -9.912002 -9.911348 -9.907662 -9.907016 -9.905347 -9.904383 -9.902788 -0.980423 -0.976027 -0.944831 -0.881430 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57.398599 57.397068 57.393081 57.384184 57.396140 57.379666 80.072650 105.845556 105.845964 105.845224 1.120942713540D+03 PT13343.400S 2017-12-12T09:48:18.000+01:00 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.412323 -0.431823 -0.330013 -0.449776 0.016488 -0.050579 0.314211 0.427466 0.457474 0.494144 0.220275 0.148417 -0.337401 0.515685 -0.797052 -0.435452 -0.520240 -0.479442 -0.477343 -0.506139 -0.261114 -0.452774 0.289799 -0.414709 0.272476 -0.785739 0.302112 0.227177 0.236045 0.217604 0.244109 0.248937 0.225430 0.251996 0.323449 0.223336 0.369612 0.357218 0.235197 0.272516 0.250745 0.00000 -9.97422 -9.97204 -9.95254 -9.92996 -9.92425 -9.92292 -9.92025 -9.91957 -9.91935 -9.91870 -9.91781 -9.91673 -9.91561 -9.91510 -9.91200 -9.91135 -9.90766 -9.90702 -9.90535 -9.90438 -9.90279 -0.98042 -0.97603 -0.94483 -0.88143 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13226 0.85948 0.94109 0.89874 1.21395 1.01122 1.24191 0.36669 0.25650 0.49373 1.13231 0.85944 0.94884 0.89877 0.97792 1.16188 1.31376 0.21952 0.38807 0.53110 1.13244 0.85931 0.95901 0.88632 1.21568 1.11479 1.07333 0.37508 0.33052 0.38249 1.15917 0.83109 0.82716 0.73612 0.99326 1.01679 1.10386 0.20667 0.19405 0.39149 1.17430 0.81364 0.74561 0.50794 0.92300 0.91474 0.77994 -0.06561 -0.02829 0.21052 1.17427 0.81366 0.74358 0.51292 0.91108 0.92007 0.79286 0.00530 -0.04674 0.21859 1.17431 0.81375 0.74804 0.47193 0.91242 0.91670 0.78426 -0.24186 -0.11481 0.22273 1.17427 0.81372 0.74632 0.47141 0.91249 0.92008 0.80062 -0.14397 -0.33400 0.23409 1.17432 0.81377 0.74789 0.48517 0.92772 0.90120 0.78425 -0.29407 -0.17585 0.21887 1.17434 0.81379 0.75526 0.44600 0.92836 0.91739 0.76584 -0.09852 -0.40052 0.20593 1.17434 0.81371 0.74945 0.48627 0.91821 0.91433 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1.17433 0.81409 0.74338 0.56056 0.93686 0.89698 0.80046 0.16302 0.05153 0.27353 1.17457 0.81420 0.79358 0.23275 0.90160 0.81519 0.75228 0.02817 0.08993 0.13132 1.17418 0.81433 0.72642 0.71758 0.86130 0.94062 0.94076 0.14335 0.21796 0.23205 0.51073 0.18758 0.51904 0.25351 0.51590 0.24779 0.51906 0.26986 0.51601 0.23963 0.51416 0.23676 0.51672 0.25758 0.51583 0.23207 0.49345 0.19081 0.51316 0.26329 0.43528 0.18250 0.48470 0.15795 0.51042 0.27138 0.50275 0.23567 0.50249 0.23261 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.415563 -0.431600 -0.328976 -0.459667 0.024212 -0.045609 0.312525 0.404969 0.416722 0.492134 0.219604 0.173245 -0.315977 0.517487 -0.793134 -0.435293 -0.520179 -0.458761 -0.477523 -0.505663 -0.264931 -0.452247 0.289797 -0.414739 0.266397 -0.768545 0.301691 0.227447 0.236307 0.211080 0.244363 0.249077 0.225702 0.252103 0.315738 0.223556 0.382215 0.357356 0.218203 0.261580 0.264900 0.00000 6.56384373e-01 -3.83611453e-01 4.89480971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6684 -0.9750 1.2441 2.2983 -98.7929 -145.4337 -157.3965 -14.6676 8.4040 2.4044 35.0814 -11.5593 -23.5221 -14.6676 8.4040 2.4044 16.5534 -101.5257 -15.0716 -45.4803 95.4332 21.6720 5.0326 -2.9131 5.3448 20.3901 -7210.5380 -3702.0641 -209.5138 -647.7912 91.9618 -362.5185 82.9326 -116.0600 60.3298 -2082.9120 -1730.9134 -741.8970 71.6718 26.3006 -32.2187 0 -1126.4014623 3.939E-9 4.075E-5 26.0821794,-8.5940668,-17.4881125,-10.9049682,6.2482043,1.7875992 C01 [X(C22H15N1O3)] 0.6563844 -0.3836115 0.489481 @ 0.000066898 0.000010590 -0.000012151 -0.000001986 0.000001520 0.000001968 0.000029112 -0.000135799 0.000117109 -0.000040219 -0.000134237 0.000051709 0.000002160 -0.000009948 -0.000002603 0.000004166 0.000023441 0.000007383 -0.000008444 0.000004618 -0.000004061 0.000034019 0.000008849 0.000023400 -0.000037052 0.000002396 -0.000012335 0.000008916 -0.000021647 0.000001840 0.000003263 -0.000003186 -0.000004485 0.000078088 0.000030736 0.000027362 -0.000045454 -0.000002653 -0.000081028 0.000015167 0.000000402 -0.000000343 -0.000017591 0.000001284 0.000011818 0.000000673 -0.000001035 -0.000001170 -0.000002305 0.000005248 -0.000003776 0.000002497 -0.000020678 0.000002076 -0.000019772 -0.000000237 -0.000004922 -0.000004344 0.000002005 0.000003944 0.000016799 0.000017718 -0.000005891 -0.000006472 0.000003628 0.000002107 0.000003495 -0.000002751 0.000000012 0.000002213 0.000003532 0.000000023 -0.000016957 0.000279422 -0.000183654 -0.000029488 -0.000056996 0.000022315 0.000000560 0.000001050 0.000000622 0.000000331 0.000000057 0.000000986 -0.000001220 -0.000000415 0.000000998 -0.000000918 -0.000002647 0.000000478 0.000000058 0.000000091 0.000000044 -0.000001058 0.000002098 0.000001522 -0.000002749 -0.000002478 0.000001151 0.000000991 0.000000773 0.000002784 0.000018282 0.000008428 -0.000000804 0.000000520 0.000001341 0.000002796 -0.000038529 -0.000010527 0.000025061 -0.000000424 0.000001678 0.000001828 0.000008969 -0.000001568 0.000019444 -0.000011538 -0.000010711 0.000004626 -0.000010660 0.000006607 -0.000018186 326.24029999999976 AuxInfo=1/0/N:26,21,19,18,22,17,24,16,15,20,25,10,14,23,7,9,11,8,6,5,12,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:41OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s4s9;s1s8s12;s11;s8s14;s7;s10s16;s9;s10;s11;s18s19;s14;s2s20;s22s23;s3s4;s25;s15;s16;s17;s18;s19;s20;s21;s22;s4;s24;s1;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000186589 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:26,21,19,18,22,17,24,16,15,20,25,10,14,23,7,9,11,8,6,5,12,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:41OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s4s9;s1s8s12;s11;s8s14;s7;s10s16;s9;s10;s11;s18s19;s14;s2s20;s22s23;s3s4;s25;s15;s16;s17;s18;s19;s20;s21;s22;s4;s24;s1;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32397.inp" -scrdir="/scratch/" chk=000186589-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 000186589 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000076 0.022278 0.004478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.115128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2126.7358374264 290 684 290 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:26,21,19,18,22,17,24,16,15,20,25,10,14,23,7,9,11,8,6,5,12,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:41OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s4s9;s1s8s12;s11;s8s14;s7;s10s16;s9;s10;s11;s18s19;s14;s2s20;s22s23;s3s4;s25;s15;s16;s17;s18;s19;s20;s21;s22;s4;s24;s1;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.410096 0.000000 2.524315 10.786048 0.000000 2.978694 10.292330 2.341206 0.000000 3.733719 6.195994 5.511102 4.321527 0.000000 4.258663 7.423411 5.455168 3.782907 1.439595 0.000000 4.894680 4.925334 6.863178 5.755471 1.435841 2.498848 0.000000 2.396601 6.499086 4.488375 3.823517 1.449608 2.492506 2.499661 0.000000 3.780002 8.693044 4.375851 2.457462 2.503775 1.445606 3.819935 2.879469 0.000000 5.699585 7.593808 6.784105 4.948216 2.491748 1.441145 2.887860 3.811331 2.497844 0.000000 5.083523 3.716215 7.331375 6.608227 2.501568 3.825065 1.455752 2.885281 5.005146 4.343479 0.000000 2.459481 8.892136 3.021636 1.441198 2.888642 2.507035 4.324121 2.477997 1.460726 3.826342 5.192156 0.000000 1.375405 7.933900 3.088032 2.502666 2.522251 2.887218 3.834182 1.460463 2.488917 4.328304 4.345307 1.401515 0.000000 4.171618 4.239686 6.564841 6.259022 2.864926 4.304146 2.499958 2.463687 5.170356 5.190254 1.450913 4.941038 3.795095 0.000000 2.747751 5.664972 5.152035 4.975591 2.466775 3.771849 2.866865 1.400147 4.279548 4.958056 2.493793 3.750345 2.476558 1.425315 0.000000 6.172947 5.211035 7.938951 6.550280 2.467394 2.849866 1.441008 3.801313 4.295447 2.462814 2.534752 5.173004 4.989317 3.837881 4.306911 0.000000 6.497832 6.571767 7.908041 6.227776 2.844576 2.477017 2.467426 4.294117 3.802646 1.439946 3.804039 4.983410 5.181680 4.966950 5.139917 1.385750 0.000000 4.982638 9.883792 5.002093 2.857521 3.784712 2.461524 4.959738 4.299452 1.421636 2.836745 6.260198 2.526896 3.797139 6.551222 5.699185 5.119834 4.276361 0.000000 6.542281 8.962579 7.179469 5.131705 3.793971 2.481527 4.313536 4.973712 2.870879 1.425814 5.769030 4.330754 5.180771 6.579315 6.227686 3.767862 2.500733 2.449435 0.000000 6.460832 2.392526 8.740993 8.022748 3.827379 5.030891 2.533046 4.311742 6.312746 5.264349 1.427727 6.601145 5.771447 2.473125 3.781287 2.997306 4.382873 7.491443 6.662359 0.000000 6.238356 10.000117 6.407584 4.268350 4.283273 2.844189 5.155894 5.158867 2.474023 2.448410 6.576072 3.823427 4.962689 7.147129 6.525734 4.910912 3.775039 1.416545 1.402196 7.638295 0.000000 5.028800 3.732529 7.457535 7.455831 4.298892 5.738056 3.809752 3.770520 6.567784 6.594130 2.488938 6.214021 4.958276 1.433966 2.482644 5.022573 6.256231 7.961872 7.994811 2.831497 8.580816 0.000000 7.004332 1.406195 9.386233 8.943519 4.957151 6.265310 3.805244 5.133013 7.459927 6.621367 2.456401 7.558573 6.553722 2.834142 4.259443 4.395094 5.780399 8.711455 8.030945 1.398251 8.957043 2.434095 0.000000 6.396434 2.478402 8.821068 8.705057 5.163129 6.578634 4.323740 4.927856 7.583680 7.210361 2.868658 7.404344 6.222107 2.464652 3.761886 5.258355 6.605825 8.932609 8.635433 2.464783 9.390624 1.392831 1.431242 0.000000 3.064317 11.100827 1.287213 1.374916 5.386439 5.028701 6.808855 4.618400 3.752607 6.247975 7.495818 2.561284 3.170711 6.930180 5.548814 7.726260 7.497281 4.113873 6.442577 8.923438 5.523064 7.980841 9.717055 9.306053 0.000000 4.505838 12.574412 2.435439 2.463002 6.754261 6.222127 8.187782 6.082440 4.839387 7.306025 8.946742 3.869733 4.642813 8.416461 7.037637 9.009539 8.639916 4.824196 7.261133 10.372845 6.147154 9.465993 11.195261 10.793822 1.518236 0.000000 2.356495 6.289367 4.785364 5.074270 3.451826 4.640079 3.960533 2.149515 4.894546 5.919135 3.485932 4.064527 2.669018 2.188706 1.093742 5.400307 6.202316 6.298730 7.120573 4.659481 7.271584 2.717059 4.897041 4.105993 5.387300 6.854020 0.000000 7.084331 4.566920 8.955279 7.630365 3.460807 3.943292 2.196927 4.689952 5.388838 3.445411 2.768222 6.242121 5.969126 4.206606 4.962781 1.093499 2.139939 6.182209 4.638945 2.666343 5.874116 5.170326 4.011691 5.110404 8.790171 10.090477 6.044868 0.000000 7.577579 7.032492 8.898918 7.126920 3.940639 3.464115 3.461082 5.390156 4.679197 2.186034 4.689879 5.955458 6.248428 5.947509 6.212265 2.157117 1.096086 4.906423 2.719463 5.034611 4.114799 7.174942 6.420166 7.387692 8.422496 9.490064 7.282738 2.466325 0.000000 5.164604 10.856627 4.644014 2.542761 4.689165 3.466425 5.949417 4.966652 2.196267 3.930255 7.188048 2.786918 4.174261 7.337558 6.347471 6.195562 5.369554 1.096083 3.421875 8.468570 2.156724 8.714365 9.643601 9.766350 3.608567 4.037509 6.805634 7.264660 5.975925 0.000000 7.617065 9.297326 8.262536 6.199085 4.671852 3.471126 4.945978 5.945229 3.966457 2.183115 6.382765 5.426154 6.249601 7.343223 7.135880 4.110635 2.729971 3.445486 1.095597 7.101264 2.175747 8.726900 8.495596 9.240384 7.505324 8.262458 8.076816 4.792562 2.488569 4.324029 0.000000 7.276653 2.559355 9.463737 8.540465 4.232612 5.222572 2.808792 5.001287 6.605649 5.152168 2.207371 7.108209 6.446658 3.480621 4.692210 2.707565 4.035613 7.649979 6.474938 1.092270 7.593485 3.922521 2.135318 3.435097 9.539923 10.952047 5.640426 2.010472 4.476673 8.683723 6.751388 0.000000 7.150207 11.031940 7.037742 4.892837 5.378328 3.939435 6.226143 6.224456 3.456986 3.443231 7.655712 4.697870 5.927967 8.241638 7.601084 5.887618 4.665288 2.173431 2.169033 8.685949 1.095480 9.675140 10.019192 10.479200 6.055842 6.447925 8.317904 6.798563 4.821671 2.462108 2.509745 8.589207 0.000000 4.807876 4.632929 7.191124 7.505108 4.917271 6.329239 4.678864 4.091690 6.968959 7.332806 3.475133 6.391848 5.039641 2.181530 2.694783 5.979373 7.146068 8.386634 8.696599 3.927023 9.147437 1.095569 3.433700 2.160997 7.851888 9.313138 2.466674 6.211902 8.111973 9.037930 9.501108 5.018078 10.234457 0.000000 3.921302 10.849525 3.217510 1.023603 4.757048 3.962019 6.159936 4.505929 2.564071 4.915239 7.148731 2.075284 3.321770 6.949382 5.741138 6.778460 6.273636 2.493077 4.847022 8.531751 3.821187 8.203259 9.536496 9.402577 2.037173 2.533430 5.934683 7.865855 7.074926 1.969602 5.856323 8.954904 4.292123 8.323610 0.000000 7.155075 2.735187 9.570318 9.622005 6.233707 7.657506 5.421367 5.901343 8.623922 8.307906 3.966199 8.364563 7.126083 3.462220 4.649869 6.331419 7.688541 9.988325 9.732887 3.454374 10.477568 2.169039 2.199286 1.097629 10.139122 11.621249 4.808879 6.120474 8.445824 10.797144 10.334254 4.328018 11.567535 2.501950 10.353566 0.000000 1.044673 9.393536 1.508866 2.615753 4.493123 4.778586 5.746300 3.265829 4.018536 6.201587 6.035122 2.585946 1.995567 5.156308 3.733393 6.956453 7.143441 5.019656 6.872172 7.424677 6.369079 5.995152 7.988167 7.369018 2.278225 3.675385 3.301179 7.913166 8.197386 4.983002 7.964551 8.215225 7.180458 5.717773 3.608018 8.104637 0.000000 8.827337 0.989075 11.235065 10.905240 6.941137 8.228419 5.745260 7.088274 9.444704 8.488718 4.439586 9.532506 8.485533 4.706247 6.112169 6.144249 7.516210 10.682152 9.874406 3.232361 10.870305 3.910838 1.987773 2.529928 11.634642 13.118728 6.596765 5.541884 8.008031 11.625425 10.245201 3.531525 11.916382 4.641607 11.511418 2.363131 9.808803 0.000000 5.143969 12.867311 3.362467 2.588319 6.862730 6.129818 8.288576 6.399305 4.702710 7.055654 9.186075 4.014997 5.029523 8.810031 7.487291 8.962299 8.442539 4.404172 6.823332 10.595978 5.613430 9.951901 11.516723 11.234978 2.205998 1.103264 7.439592 10.052319 9.209453 3.504701 7.761677 11.084524 5.775297 9.899317 2.207141 12.116742 4.444264 13.471636 0.000000 4.721446 12.953966 2.772337 3.161521 7.333419 6.925087 8.746699 6.537867 5.598882 8.065673 9.402112 4.511091 5.090276 8.762591 7.363907 9.645834 9.358628 5.695846 8.094436 10.822879 7.024901 9.718099 11.564323 11.069342 2.153067 1.103959 7.060669 10.710507 10.239143 4.967964 9.105590 11.458596 7.351143 9.473692 3.257892 11.840970 3.896381 13.447483 1.794982 0.000000 5.084550 13.172769 2.702793 3.214105 7.386902 6.848073 8.814862 6.702924 5.464322 7.905905 9.561871 4.537341 5.274600 9.009035 7.625755 9.631958 9.247322 5.374835 7.812915 10.985528 6.659414 10.030947 11.791935 11.365971 2.144009 1.103083 7.403706 10.711547 10.082328 4.520402 8.793118 11.571088 6.888777 9.845689 3.357313 12.175609 4.150493 13.705245 1.795639 1.775473 0.000000 C22H15NO3 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 0 326.24029999999976 AuxInfo=1/0/N:26,21,19,18,22,17,24,16,15,20,25,10,14,23,7,9,11,8,6,5,12,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:41OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s4s9;s1s8s12;s11;s8s14;s7;s10s16;s9;s10;s11;s18s19;s14;s2s20;s22s23;s3s4;s25;s15;s16;s17;s18;s19;s20;s21;s22;s4;s24;s1;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3561676 0.1343284 0.0979798 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= 17391 NPrTT= 90691 LenC2= 14553 LenP2D= 46157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.13D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 278 278 278 278 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1126.02643826633 -1125.98887653391 0.037561732423 -1126.22553428370 -0.236657749786 -1126.32007763895 -0.094543355255 -1126.39285810386 -0.072780464914 -1126.39937387388 -0.006515770016 -1126.40138450136 -0.002010627476 -1126.40173439252 -0.000349891161 -1126.40176905971 -0.000034667196 -1126.40177114683 -0.000002087118 -1126.40165660802 0.000114538808 -1126.40165646529 0.000000142728 -1126.40165687794 -0.000000412644 -1126.40165704885 -0.000000170915 -1126.40165707078 -0.000000021922 -1126.40165707277 -0.000000001995 -1126.40165707281 -0.000000000045 -1126.40165707290 -0.000000000082 -1126.40165707295 -0.000000000052 -1126.40165707 19 1.120941361905e+03 -6.878062982124e+03 2.503984125720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563367. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 2.11D+03 2.67D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 4.14D+02 2.91D+00. 123 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 2.73D+00 1.49D-01. 123 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.47D-03 3.95D-03. 105 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 2.27D-07 5.15D-05. 23 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 4.44D-11 5.34D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 9.68D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 622 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.664 51.205 340.953 0.835 -1.212 103.466 1075.773 208.763 877.405 6.585 -8.652 168.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5421.700S 2017-12-12T10:11:10.000+01:00 -18.79847 -18.76273 -18.76215 -14.06522 -10.03099 -9.97424 -9.97206 -9.95256 -9.92998 -9.92427 -9.92292 -9.92028 -9.91960 -9.91938 -9.91872 -9.91783 -9.91675 -9.91564 -9.91511 -9.91202 -9.91136 -9.90769 -9.90704 -9.90536 -9.90440 -9.90281 -0.98043 -0.97604 -0.94484 -0.88144 -0.81431 -0.79104 -0.75814 -0.75406 -0.72203 -0.70725 -0.69887 -0.68005 -0.67099 -0.66282 -0.64222 -0.60224 -0.58528 -0.57359 -0.56348 -0.55423 -0.54122 -0.52966 -0.50189 -0.49531 -0.49161 -0.46691 -0.46170 -0.45583 -0.44176 -0.42700 -0.42630 -0.41797 -0.40398 -0.40017 -0.39312 -0.39128 -0.38235 -0.37863 -0.37700 -0.37130 -0.36491 -0.36117 -0.35916 -0.35158 -0.34811 -0.33748 -0.32920 -0.32713 -0.32431 -0.30777 -0.30328 -0.29486 -0.29186 -0.28587 -0.28233 -0.26618 -0.25437 -0.24357 -0.23158 -0.21625 -0.20790 -0.19692 -0.16575 -0.09064 -0.06729 -0.05867 -0.03573 -0.02740 -0.01403 0.00710 0.02766 0.03432 0.05534 0.07447 0.08208 0.08659 0.09697 0.10394 0.11055 0.11793 0.11874 0.12302 0.12617 0.13521 0.14022 0.14340 0.14595 0.15946 0.16594 0.17007 0.17576 0.18176 0.18812 0.19312 0.20077 0.20856 0.21355 0.21806 0.22152 0.22609 0.23233 0.23496 0.24806 0.24867 0.25032 0.25452 0.25616 0.26169 0.26671 0.27008 0.27464 0.28177 0.29357 0.29478 0.29557 0.30172 0.30997 0.31146 0.31694 0.32436 0.32729 0.32978 0.33624 0.34064 0.34279 0.35173 0.35623 0.35879 0.36210 0.36438 0.36620 0.37229 0.37639 0.38236 0.38690 0.38975 0.39220 0.39605 0.39649 0.40062 0.40321 0.41098 0.41691 0.42201 0.42872 0.43706 0.44102 0.45315 0.45850 0.46641 0.47427 0.47809 0.48233 0.49506 0.50020 0.50315 0.51010 0.51776 0.53187 0.53846 0.54420 0.55702 0.56297 0.58324 0.58753 0.58928 0.61103 0.61486 0.62207 0.62411 0.63243 0.64005 0.64859 0.65637 0.66640 0.68602 0.68971 0.69305 0.70053 0.70679 0.71961 0.72895 0.73871 0.75771 0.76195 0.76856 0.80987 0.81780 0.82345 0.84005 0.85423 0.86040 0.87827 0.89290 0.90229 0.93106 0.94673 0.95005 0.96080 0.97282 0.97701 0.98965 0.99306 0.99966 1.01737 1.02896 1.03844 1.04747 1.05677 1.06657 1.08041 1.09104 1.10122 1.11266 1.12497 1.14479 1.16159 1.17546 1.18360 1.19084 1.21007 1.21716 1.22365 1.23053 1.24734 1.26329 1.27018 1.29729 1.32156 1.37045 1.41031 1.44114 1.45383 1.45571 1.50069 1.64825 1.72453 1.79763 22.23026 22.38358 22.43282 22.49441 22.51622 22.54496 22.56476 22.59044 22.60994 22.62234 22.64332 22.65732 22.69325 22.70597 22.72571 22.75682 22.76631 22.77075 22.78625 22.80038 22.81084 22.84005 31.47248 41.51423 41.52384 41.57384 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.415507 -0.431585 -0.328961 -0.459610 0.023907 -0.046020 0.312488 0.404814 0.416741 0.492347 0.219471 0.173200 -0.315836 0.517689 -0.793015 -0.435304 -0.520138 -0.458659 -0.477546 -0.505704 -0.264929 -0.452316 0.289801 -0.414673 0.266409 -0.768540 0.301676 0.227488 0.236320 0.211095 0.244374 0.249120 0.225721 0.252126 0.315735 0.223562 0.382205 0.357363 0.218206 0.261586 0.264899 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 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.033302 -0.074222 -0.328961 -0.143875 0.023907 -0.046020 0.312488 0.404814 0.416741 0.492347 0.219471 0.173200 -0.315836 0.517689 -0.491340 -0.207816 -0.283818 -0.247563 -0.233171 -0.256584 -0.039208 -0.200190 0.289801 -0.191111 0.266409 -0.023850 0.00000 6.34575029e-01 4.50333630e-01 -4.60449882e-01 4.98663932e+02 5.12053515e+01 3.40953166e+02 8.35080873e-01 -1.21188759e+00 1.03466059e+02 -0.0007 -0.0007 0.0005 6.2145 9.1109 12.4714 40.8231 56.3426 74.5709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7448 56.2889 74.5701 75.2786 82.9592 106.9910 131.0824 155.4465 183.3556 188.5423 217.4884 233.4895 251.7202 292.0970 314.9219 320.3551 336.5820 345.7093 356.4452 384.5127 405.3426 426.1213 437.0247 445.8861 463.0484 472.3659 513.4706 523.3131 526.8074 555.4701 569.8090 588.2625 593.3386 605.8506 607.5657 614.6672 634.3727 679.7943 686.1176 705.7077 717.6746 735.2425 766.9731 773.4211 787.6518 807.8358 823.3581 845.1722 850.9860 865.7845 888.3903 889.0432 899.3618 931.3572 933.6528 962.7723 967.4331 968.7183 982.6683 1000.3185 1007.5407 1028.9763 1044.6154 1068.2806 1076.1194 1102.2363 1142.7107 1151.1141 1170.9686 1195.9381 1208.7105 1216.1575 1240.7714 1249.0462 1266.9535 1285.5461 1305.2872 1314.6234 1327.4410 1345.7242 1393.6877 1396.1292 1409.9046 1416.7474 1422.6853 1436.2063 1440.8879 1445.8423 1447.5711 1465.3025 1472.9358 1489.7515 1498.7991 1511.8390 1523.4200 1565.3763 1582.4975 1595.8405 1604.7615 1605.7632 1625.6985 1641.6941 2603.7771 2999.5501 3096.4678 3105.9972 3115.4726 3116.9662 3128.9866 3132.8259 3146.3055 3156.0943 3161.5735 3161.9289 3177.3764 3505.2233 3585.7910 5.7167 4.1431 2.6515 2.0141 2.9052 3.7465 5.7831 4.8837 5.3473 5.0083 4.1603 5.8909 4.7181 6.4461 4.8884 6.6841 1.1888 4.7761 5.3618 5.7165 4.7947 8.0698 3.5638 4.3823 5.7842 3.5025 5.0137 3.2582 5.5836 5.8996 3.5727 4.9779 4.7380 5.2930 5.6740 3.9251 4.1130 1.3871 6.9838 3.6596 5.7235 2.8438 2.0166 1.5517 6.2506 1.6107 5.8146 4.1418 1.9256 3.0581 2.2840 1.6205 4.2878 1.5427 4.6046 3.8408 1.5859 1.4482 1.4176 1.7440 1.2654 3.1007 1.6121 3.3467 3.2127 2.0920 1.6317 1.3477 1.3185 1.3110 1.4215 1.8243 1.8246 3.4423 1.9079 2.2877 2.5020 2.4031 3.9991 2.7874 3.2280 1.4424 3.5670 3.9714 3.1691 2.2744 3.2527 1.7306 1.6848 2.5823 1.5062 3.4795 3.3654 2.7526 4.5172 4.7070 5.2837 6.1756 3.0518 6.4369 7.0292 6.3931 1.0872 1.0362 1.0984 1.1004 1.0880 1.0860 1.0882 1.0896 1.0967 1.0991 1.0955 1.0914 1.0901 1.0759 1.0661 0.0056 0.0077 0.0087 0.0067 0.0118 0.0253 0.0585 0.0695 0.1059 0.1049 0.1159 0.1892 0.1761 0.3240 0.2856 0.4042 0.0794 0.3363 0.4014 0.4980 0.4641 0.8633 0.4010 0.5133 0.7307 0.4605 0.7788 0.5257 0.9130 1.0725 0.6834 1.0149 0.9828 1.1447 1.2340 0.8737 0.9752 0.3777 1.9370 1.0738 1.7369 0.9057 0.6989 0.5469 2.2848 0.6193 2.3225 1.7431 0.8216 1.3506 1.0621 0.7547 2.0434 0.7884 2.3649 2.0976 0.8745 0.8007 0.8065 1.0282 0.7568 1.9343 1.0365 2.2503 2.1920 1.4974 1.2553 1.0521 1.0652 1.1048 1.2236 1.5897 1.6550 3.1641 1.8044 2.2275 2.5116 2.4470 4.1519 2.9742 3.6941 1.6565 4.1777 4.6965 3.7792 2.7640 3.9789 2.1315 2.0801 3.2667 1.9253 4.5498 4.4542 3.7068 6.1767 6.7956 7.7960 9.2663 4.6305 9.7789 10.9455 10.1518 4.3429 5.4932 6.2049 6.2547 6.2220 6.2162 6.2772 6.3008 6.3966 6.4506 6.4518 6.4291 6.4844 7.7882 8.0766 1.7453 2.4495 5.9293 0.2059 0.6632 1.1756 4.9739 4.2874 0.1631 0.2945 2.9179 2.0782 6.0389 5.7929 0.0111 3.3501 142.8104 5.5197 6.1363 2.3555 0.9384 3.5823 4.2864 0.3908 16.0359 3.1071 30.0901 5.1258 3.3824 6.0100 2.8921 5.3369 2.7521 2.2050 5.5240 7.0439 15.1087 65.6572 1.1144 12.1188 8.9929 13.4972 40.1552 4.4641 26.3403 13.6408 7.1930 18.2537 44.5943 1.5561 9.5913 33.8680 7.1842 12.6581 54.0940 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