Gaussian 09 GINC-KIMIK2074 CBGUSER 000261965 EM64L-G09RevD.01 8-Mar-2018 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 284.1821999999998 0 1 AuxInfo=1/0/N:15,16,17,18,21,22,9,10,7,8,11,12,20,19,13,14,5,6,4,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s3s12s13;s4s11s14;s1;s2;s7;s8;s9;s9;s10;s10;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30903.inp" -scrdir="/scratch/" chk=000261965.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 000261965 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R46 R47 R48 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 13 21 14 22 19 20 9 11 29 10 12 30 9 15 16 23 10 17 18 24 25 26 27 28 13 20 14 19 19 20 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3918 1.4566 1.3917 1.4563 1.2194 1.2195 1.4797 1.3541 1.029 1.4805 1.3545 1.0281 1.5468 1.5317 1.5323 1.1202 1.5463 1.5308 1.5325 1.12 1.1234 1.1132 1.1142 1.1222 1.3837 1.5484 1.3837 1.5475 1.443 1.4428 1.0961 1.0968 1.0954 1.0957 1.0965 1.0965 1.0968 1.0958 1.096 1.0965 1.0967 1.0954 1.097 1.0902 1.0937 1.097 1.0937 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 13 14 9 9 11 10 10 12 9 9 9 15 15 16 10 10 10 17 17 18 5 5 5 7 7 25 6 6 6 8 8 27 5 5 13 6 6 14 1 1 11 2 2 12 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 3 3 12 4 4 11 1 1 1 43 43 44 2 2 2 46 46 47 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 11 29 29 12 30 30 15 16 23 16 23 23 17 18 24 18 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 20 20 14 19 19 11 19 19 12 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 12 13 13 11 14 14 43 44 45 44 45 45 46 47 48 47 48 48 113.9492 114.0045 124.9776 116.951 118.0523 124.5332 117.2604 118.0649 111.459 108.906 108.6635 110.7655 108.6627 108.3077 111.0561 108.9655 109.0546 110.8752 108.6054 108.2216 110.797 109.4954 109.2313 110.349 110.9623 105.8784 110.9124 108.7793 109.7472 110.76 110.7952 105.6989 127.6122 112.9549 119.4179 127.4197 113.1367 119.4328 119.2109 116.8365 123.8132 119.0338 117.0297 123.7937 111.8688 111.0906 112.2093 107.0505 107.3893 106.9401 112.0207 111.0542 111.6881 107.1072 107.586 107.1239 111.7571 111.3451 111.9052 107.2342 106.9612 107.3651 111.8568 110.9927 111.8981 106.9661 107.6445 107.2216 116.8306 126.5413 116.6164 116.8097 126.528 116.6512 109.3466 110.4567 102.0667 111.5944 110.9231 112.0415 109.3508 102.055 110.4902 110.9346 111.5667 112.0346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 13 22 22 14 14 14 11 11 11 29 29 29 9 9 29 29 12 12 12 30 30 30 10 10 30 30 15 15 15 16 16 16 23 23 23 9 9 9 16 16 16 23 23 23 9 9 9 15 15 15 23 23 23 17 17 17 18 18 18 24 24 24 10 10 10 18 18 18 24 24 24 10 10 10 17 17 17 24 24 24 5 5 20 20 5 5 13 13 6 6 19 19 6 6 14 14 1 1 11 11 2 2 12 12 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 21 21 21 14 14 22 22 22 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 20 20 20 20 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 11 19 43 44 45 12 20 46 47 48 7 25 26 7 25 26 13 20 13 20 8 27 28 8 27 28 14 19 14 19 5 25 26 5 25 26 5 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 27 28 6 27 28 6 27 28 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 19 1 19 4 14 4 14 2 20 2 20 3 13 3 13 3 12 3 12 4 11 4 11 116.5366 -67.5908 64.1185 -59.0625 -178.359 -117.3485 66.8294 -64.4139 178.0547 58.7573 151.3853 29.4435 -86.0807 -26.9851 -148.9269 95.5489 -0.0197 -178.5859 178.3343 -0.2319 -156.8355 81.1109 -34.0851 18.7448 -103.3088 141.4953 -1.2604 177.5275 -176.808 1.9799 69.9577 -168.6016 -51.5638 -167.5419 -46.1012 70.9366 -49.7574 71.6833 -171.2789 59.6941 179.2607 -61.0839 -61.7312 57.8353 177.4908 179.4098 -61.0237 58.6317 -61.0143 179.2698 59.7558 61.903 -57.8129 -177.3269 -179.0235 61.2606 -58.2534 70.6371 -168.4724 -51.5045 -166.9479 -46.0573 70.9105 -49.0106 71.8799 -171.1522 61.3467 -178.755 -58.5885 -59.9546 59.9437 -179.8899 -178.7379 -58.8396 61.3268 -60.0795 -179.4645 60.7988 62.4445 -56.9406 -176.6772 -178.5408 62.0742 -57.6625 -6.7963 177.6369 171.6879 -3.8789 2.9383 -178.1952 -175.7577 3.1088 7.9804 -176.4985 -170.7399 4.7813 -4.9958 176.1646 173.8989 -4.9407 10.2928 -170.996 -174.0434 4.6677 -9.4249 171.8341 174.9711 -3.7699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14143 LenP2D= 43308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.69D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00243 0.00301 0.00327 0.00342 0.00377 0.00380 0.00456 0.00631 0.00730 0.00829 0.00913 0.00961 0.01182 0.01460 0.01532 0.01804 0.01911 0.01949 0.01993 0.02172 0.02438 0.02607 0.03552 0.03747 0.04017 0.04281 0.04536 0.04577 0.04775 0.04939 0.04991 0.05043 0.05173 0.05431 0.05451 0.05462 0.05515 0.05537 0.05562 0.05590 0.05618 0.05643 0.09271 0.09549 0.09959 0.10076 0.10593 0.10670 0.12318 0.13601 0.14641 0.15273 0.15697 0.15736 0.15917 0.15932 0.15969 0.15995 0.16000 0.16006 0.16008 0.16022 0.16025 0.16041 0.16049 0.16064 0.16095 0.16123 0.16199 0.16357 0.16423 0.16808 0.17323 0.17523 0.21566 0.21968 0.22691 0.23494 0.23882 0.24425 0.24901 0.24976 0.25136 0.25558 0.26155 0.26570 0.27574 0.28320 0.28436 0.29096 0.29209 0.29393 0.29789 0.31025 0.31547 0.31601 0.31911 0.31926 0.32098 0.32367 0.33557 0.34003 0.34023 0.34032 0.34062 0.34065 0.34084 0.34095 0.34125 0.34145 0.34163 0.34196 0.34207 0.34226 0.34358 0.34392 0.34484 0.34783 0.34887 0.35067 0.35884 0.37382 0.38153 0.38467 0.40493 0.41542 0.42689 0.43169 0.45293 0.47900 0.49155 0.51906 0.52689 0.65574 0.72084 0.95689 0.98649 RFO step: Lambda=-3.88526411D-08. 1 2 3 0.00176745 0.00000157 0.00000000 0.00000087 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A80 A81 A82 A83 A84 A85 A86 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 2.67632 2.79840 2.67738 2.80081 2.44102 2.44178 2.78071 2.57062 1.95676 2.77906 2.57011 1.95994 2.94034 2.91960 2.92022 2.09259 2.94287 2.91965 2.92287 2.10023 2.08042 2.09283 2.09511 2.07829 2.64946 2.90459 2.65234 2.90814 2.71897 2.71870 2.09385 2.08866 2.08901 2.09342 2.08853 2.08989 2.08987 2.08913 2.08754 2.09145 2.08809 2.09108 2.08243 2.09392 2.08109 2.08188 2.08112 2.09337 2.02408 2.02527 2.25921 2.07948 1.93743 2.28056 2.06449 1.93590 1.95125 1.90399 1.86171 1.94520 1.90695 1.89199 1.94118 1.90212 1.88682 1.94594 1.89623 1.88992 1.97856 1.91017 1.86867 1.89937 1.90810 1.89744 1.96606 1.88544 1.89596 1.90280 1.91133 1.90120 2.23808 1.93304 2.11206 2.24544 1.92828 2.10946 2.08329 2.10416 2.09208 2.08543 2.10150 2.09276 1.93701 1.93199 1.94774 1.87872 1.88722 1.87855 1.93904 1.93211 1.94364 1.87817 1.88738 1.88102 1.93049 1.93233 1.94591 1.89136 1.87791 1.88378 1.93230 1.93198 1.94951 1.87938 1.88523 1.88299 2.04020 2.16368 2.07931 2.03815 2.16609 2.07894 1.92358 1.92931 1.83304 1.92281 1.93231 1.92117 1.92239 1.83252 1.92881 1.93360 1.92350 1.92133 2.26573 -0.96782 1.11141 -1.01837 -3.08995 -2.27752 0.95392 -1.11955 3.08119 1.00997 1.33845 -0.78539 -2.83907 -1.66326 2.49608 0.44240 0.13902 -3.00535 -3.13339 0.00543 -1.86694 2.31353 0.25371 1.19542 -0.90730 -2.96712 -0.08572 3.05763 3.13056 -0.00927 1.03438 -3.11893 -1.04883 -3.08938 -0.95950 1.11060 -1.04919 1.08069 -3.13240 1.09088 -3.10727 -1.01541 -1.04516 1.03988 3.13174 -3.13564 -1.05060 1.04126 -1.08277 3.11467 1.02232 1.08023 -1.00552 -3.09786 -3.10365 1.09379 -0.99855 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0.00002 -0.00007 0.00004 0.00004 -0.00003 0.00000 -0.00004 0.00012 0.00001 0.00002 0.00008 -0.00019 0.00006 -0.00001 0.00001 0.00004 -0.00010 0.00000 0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00006 -0.00007 0.00002 -0.00004 0.00005 -0.00002 0.00003 -0.00003 -0.00004 0.00003 -0.00008 0.00009 0.00003 -0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00008 0.00006 0.00000 -0.00001 -0.00006 0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00005 0.00002 -0.00005 0.00004 -0.00003 -0.00002 -0.00048 -0.00034 0.00007 0.00008 0.00009 0.00011 0.00026 0.00000 -0.00007 -0.00004 0.00029 0.00021 0.00037 0.00000 -0.00008 0.00008 -0.00032 -0.00017 -0.00005 0.00010 0.00149 0.00141 0.00141 0.00123 0.00115 0.00114 -0.00004 -0.00011 0.00021 0.00014 0.00043 0.00057 0.00039 0.00047 0.00060 0.00043 0.00047 0.00061 0.00043 0.00017 0.00021 0.00028 0.00012 0.00016 0.00023 0.00010 0.00014 0.00020 0.00012 0.00015 0.00013 0.00013 0.00016 0.00014 0.00015 0.00018 0.00016 -0.00017 -0.00012 -0.00016 -0.00016 -0.00011 -0.00014 -0.00018 -0.00012 -0.00016 -0.00094 -0.00084 -0.00092 -0.00089 -0.00079 -0.00087 -0.00089 -0.00079 -0.00088 -0.00058 -0.00061 -0.00062 -0.00058 -0.00060 -0.00062 -0.00059 -0.00062 -0.00063 -0.00003 -0.00017 -0.00019 -0.00032 0.00000 0.00004 0.00013 0.00017 -0.00024 -0.00038 -0.00017 -0.00031 0.00012 0.00022 0.00006 0.00016 0.00013 0.00002 0.00027 0.00016 0.00005 0.00000 0.00019 0.00015 0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00011 -0.00003 0.00003 -0.00003 -0.00001 -0.00005 0.00003 0.00000 0.00010 0.00002 0.00000 -0.00003 -0.00007 0.00006 0.00001 0.00002 0.00005 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00009 0.00012 -0.00002 -0.00005 -0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00003 -0.00007 0.00005 0.00000 0.00001 -0.00003 0.00000 0.00015 -0.00005 0.00018 0.00002 -0.00032 0.00009 -0.00004 0.00002 0.00000 -0.00011 0.00004 0.00014 -0.00009 -0.00004 0.00005 -0.00002 -0.00003 0.00011 -0.00013 0.00003 -0.00006 0.00006 -0.00002 0.00005 -0.00006 -0.00002 0.00004 -0.00002 0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00005 -0.00004 0.00005 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00004 -0.00003 0.00001 0.00004 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00066 -0.00056 -0.00019 -0.00022 -0.00023 -0.00011 0.00008 0.00023 0.00020 0.00023 -0.00021 -0.00055 -0.00022 -0.00081 -0.00114 -0.00081 -0.00055 -0.00045 0.00001 0.00010 0.00224 0.00221 0.00218 0.00211 0.00208 0.00205 -0.00005 -0.00007 0.00007 0.00006 0.00040 0.00072 0.00045 0.00038 0.00070 0.00043 0.00037 0.00070 0.00042 0.00042 0.00045 0.00042 0.00043 0.00046 0.00043 0.00040 0.00043 0.00040 0.00051 0.00054 0.00055 0.00047 0.00050 0.00051 0.00053 0.00056 0.00057 -0.00062 -0.00061 -0.00063 -0.00064 -0.00063 -0.00065 -0.00068 -0.00067 -0.00069 -0.00111 -0.00106 -0.00113 -0.00105 -0.00100 -0.00107 -0.00103 -0.00098 -0.00104 -0.00072 -0.00073 -0.00073 -0.00073 -0.00073 -0.00073 -0.00073 -0.00074 -0.00073 -0.00030 -0.00039 -0.00040 -0.00049 -0.00001 -0.00003 0.00008 0.00006 -0.00027 -0.00047 -0.00026 -0.00045 0.00004 0.00004 0.00002 0.00002 0.00035 0.00035 0.00045 0.00045 0.00019 0.00021 0.00040 0.00041 2.67634 2.79843 2.67737 2.80080 2.44097 2.44178 2.78072 2.57063 1.95676 2.77907 2.57014 1.95992 2.94023 2.91957 2.92025 2.09256 2.94286 2.91959 2.92291 2.10023 2.08052 2.09285 2.09511 2.07826 2.64940 2.90465 2.65235 2.90815 2.71902 2.71872 2.09385 2.08866 2.08903 2.09343 2.08853 2.08992 2.08986 2.08914 2.08753 2.09143 2.08809 2.09109 2.08243 2.09393 2.08109 2.08187 2.08113 2.09338 2.02403 2.02536 2.25933 2.07947 1.93738 2.28054 2.06451 1.93589 1.95121 1.90401 1.86169 1.94520 1.90701 1.89198 1.94121 1.90206 1.88687 1.94595 1.89624 1.88989 1.97857 1.91032 1.86861 1.89955 1.90812 1.89712 1.96615 1.88540 1.89598 1.90280 1.91122 1.90124 2.23822 1.93295 2.11201 2.24549 1.92827 2.10943 2.08340 2.10403 2.09211 2.08538 2.10156 2.09274 1.93706 1.93192 1.94772 1.87875 1.88721 1.87857 1.93908 1.93209 1.94367 1.87814 1.88738 1.88101 1.93052 1.93229 1.94587 1.89141 1.87792 1.88378 1.93226 1.93197 1.94956 1.87941 1.88523 1.88297 2.04021 2.16364 2.07933 2.03813 2.16607 2.07898 1.92357 1.92928 1.83305 1.92285 1.93228 1.92118 1.92244 1.83252 1.92876 1.93361 1.92350 1.92132 2.26507 -0.96839 1.11122 -1.01859 -3.09018 -2.27763 0.95400 -1.11932 3.08139 1.01020 1.33824 -0.78594 -2.83929 -1.66407 2.49493 0.44158 0.13847 -3.00580 -3.13338 0.00554 -1.86470 2.31574 0.25588 1.19753 -0.90522 -2.96508 -0.08577 3.05757 3.13063 -0.00921 1.03478 -3.11821 -1.04838 -3.08900 -0.95880 1.11103 -1.04881 1.08138 -3.13197 1.09129 -3.10682 -1.01499 -1.04473 1.04034 3.13217 -3.13524 -1.05017 1.04166 -1.08226 3.11521 1.02287 1.08070 -1.00502 -3.09736 -3.10311 1.09435 -0.99799 1.09922 -3.09124 -1.01268 -3.03172 -0.93900 1.13956 -0.98123 1.11150 -3.09313 1.03168 3.12857 -1.05718 -1.09525 1.00165 3.09908 3.10652 -1.07977 1.01767 -1.08437 3.11601 1.01735 1.06505 -1.01776 -3.11641 -3.13295 1.06743 -1.03123 -0.05027 -3.10063 3.09425 0.04389 -0.03933 3.09870 3.09981 -0.04535 0.04415 3.09617 -3.09934 -0.04732 0.04301 -3.09800 -3.09700 0.04518 0.04998 -3.09224 3.09925 -0.04297 -0.04768 3.09776 -3.09885 0.04659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.007741 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.238768e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 13 21 14 22 19 20 9 11 29 10 12 30 9 15 16 23 10 17 18 24 25 26 27 28 13 20 14 19 19 20 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4162 1.4809 1.4168 1.4821 1.2917 1.2921 1.4715 1.3603 1.0355 1.4706 1.36 1.0372 1.556 1.545 1.5453 1.1074 1.5573 1.545 1.5467 1.1114 1.1009 1.1075 1.1087 1.0998 1.402 1.537 1.4036 1.5389 1.4388 1.4387 1.108 1.1053 1.1055 1.1078 1.1052 1.1059 1.1059 1.1055 1.1047 1.1067 1.105 1.1066 1.102 1.1081 1.1013 1.1017 1.1013 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 13 14 9 9 11 10 10 12 9 9 9 15 15 16 10 10 10 17 17 18 5 5 5 7 7 25 6 6 6 8 8 27 5 5 13 6 6 14 1 1 11 2 2 12 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 3 3 12 4 4 11 1 1 1 43 43 44 2 2 2 46 46 47 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 11 29 29 12 30 30 15 16 23 16 23 23 17 18 24 18 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 20 20 14 19 19 11 19 19 12 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 12 13 13 11 14 14 43 44 45 44 45 45 46 47 48 47 48 48 115.9714 116.0392 129.443 119.1456 111.0065 130.6662 118.2865 110.9187 111.7983 109.0907 106.6683 111.4517 109.2604 108.4028 111.2213 108.9837 108.1071 111.4943 108.6461 108.2842 113.3633 109.4449 107.0666 108.8261 109.3258 108.7155 112.6469 108.028 108.6303 109.0223 109.5111 108.9309 128.2328 110.7551 121.012 128.6544 110.4826 120.8629 119.3635 120.5595 119.8673 119.4865 120.4071 119.9061 110.9827 110.6948 111.5973 107.6426 108.13 107.633 111.0989 110.7018 111.3625 107.611 108.1391 107.7743 110.6088 110.7144 111.4925 108.367 107.5961 107.9329 110.7125 110.6946 111.6989 107.6803 108.0158 107.8874 116.8946 123.9697 119.1357 116.7773 124.108 119.1144 110.2133 110.5413 105.0252 110.1688 110.7133 110.0751 110.1451 104.9959 110.5129 110.7871 110.2084 110.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 13 13 13 22 22 14 14 14 11 11 11 29 29 29 9 9 29 29 12 12 12 30 30 30 10 10 30 30 15 15 15 16 16 16 23 23 23 9 9 9 16 16 16 23 23 23 9 9 9 15 15 15 23 23 23 17 17 17 18 18 18 24 24 24 10 10 10 18 18 18 24 24 24 10 10 10 17 17 17 24 24 24 5 5 20 20 5 5 13 13 6 6 19 19 6 6 14 14 1 1 11 11 2 2 12 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 13 13 21 21 21 14 14 22 22 22 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 20 20 20 20 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 11 19 43 44 45 12 20 46 47 48 7 25 26 7 25 26 13 20 13 20 8 27 28 8 27 28 14 19 14 19 5 25 26 5 25 26 5 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 27 28 6 27 28 6 27 28 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 19 1 19 4 14 4 14 2 20 2 20 3 13 3 13 3 12 3 12 4 11 4 129.8169 -55.4522 63.679 -58.3484 -177.0412 -130.492 54.6554 -64.1456 176.539 57.867 76.6877 -44.9997 -162.667 -95.2979 143.0147 25.3474 7.965 -172.1938 -179.5299 0.3113 -106.9678 132.5554 14.5364 68.4923 -51.9845 -170.0036 -4.9113 175.1894 179.3681 -0.5312 59.2656 -178.7015 -60.0935 -177.0084 -54.9756 63.6325 -60.114 61.9189 -179.4731 62.5027 -178.0336 -58.1785 -59.8832 59.5805 179.4356 -179.6587 -60.1951 59.66 -62.0384 178.4572 58.5744 61.8926 -57.6118 -177.4946 -177.8258 62.6698 -57.213 63.016 -177.0799 -57.9864 -173.6685 -53.7643 65.3291 -56.1814 63.7227 -177.1839 59.1747 179.315 -60.5071 -62.6928 57.4475 177.6254 178.0495 -61.8102 58.3677 -62.0881 178.5763 58.3317 61.0645 -58.2711 -178.5158 -179.463 61.2014 -59.0433 -2.8628 -177.6307 177.3104 2.5425 -2.2527 177.5438 177.6018 -2.6017 2.5455 177.4242 -177.5644 -2.6857 2.4621 -177.5043 -177.4463 2.5873 2.8438 -177.1923 177.5482 -2.4879 -2.7429 177.4765 -177.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 284.1821999999998 AuxInfo=1/0/N:15,16,17,18,21,22,9,10,7,8,11,12,20,19,13,14,5,6,4,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s3s12s13;s4s11s14;s1;s2;s7;s8;s9;s9;s10;s10;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.652804 0.000000 2.816617 4.743230 0.000000 4.749476 2.818972 5.383325 0.000000 2.896056 4.834070 4.827609 2.631994 0.000000 4.830689 2.889979 2.636786 4.825691 5.611307 0.000000 4.155338 7.237261 6.753611 4.747669 2.491445 7.942893 0.000000 7.251173 4.180120 4.752410 6.782586 7.981285 2.493419 10.377747 0.000000 2.764221 6.246329 5.322062 4.100333 1.479680 6.648443 1.546792 9.081550 0.000000 6.240621 2.743786 4.105828 5.307218 6.639144 1.480482 9.035758 1.546302 7.821400 0.000000 2.394081 3.810527 3.627680 2.363895 1.354127 4.262382 3.742690 6.653551 2.514030 5.338032 0.000000 3.807139 2.391754 2.363321 3.627833 4.261908 1.354459 6.621034 3.759828 5.345393 2.509955 2.917562 0.000000 1.391841 4.263675 2.380038 3.601594 2.456703 3.722173 4.458803 6.177446 3.049072 5.044505 1.383702 2.545225 0.000000 4.263790 1.391678 3.600077 2.379806 3.721614 2.454953 6.154047 4.484228 5.048557 3.037021 2.546267 1.383687 2.877253 0.000000 5.305666 7.562513 7.748226 4.871540 3.086124 8.690221 1.531717 11.022699 2.544058 9.658159 4.439149 7.337542 5.394753 6.658286 0.000000 4.641332 8.591625 7.425781 6.224597 3.811664 8.970210 1.532281 11.445411 2.505269 10.171708 4.924433 7.700620 5.328863 7.420801 2.521565 0.000000 7.380685 4.633093 4.894580 7.100398 8.148974 3.087517 10.576700 1.530850 9.190518 2.536828 6.858282 4.158334 6.352642 4.878967 11.118144 11.625928 0.000000 8.641309 4.829344 6.225767 7.602156 9.126538 3.812766 11.536601 1.532456 10.319710 2.505939 7.834878 4.996250 7.505505 5.466437 12.117738 12.676399 2.522659 0.000000 2.415150 3.805838 1.219393 4.167191 3.773232 2.424186 5.888107 4.843608 4.491137 3.851057 2.493838 1.547546 1.443021 2.532585 6.794348 6.745788 5.062116 6.229464 0.000000 3.809151 2.417340 4.166225 1.219493 2.422118 3.771632 4.828824 5.917505 3.851498 4.478731 1.548394 2.493423 2.533152 1.442823 5.242766 6.180692 6.221768 6.900897 2.952318 0.000000 1.456557 6.432480 3.000793 5.741166 3.865375 5.332781 4.970426 7.558600 3.528119 6.769378 3.425508 4.479776 2.388440 5.095687 5.967096 5.249629 7.421423 9.035767 3.010630 4.775747 0.000000 6.435504 1.456280 5.753792 2.998151 5.316584 3.863208 7.506095 4.965173 6.756940 3.511335 4.475024 3.429958 5.097239 2.388819 7.813768 8.900080 5.706151 5.300922 4.783311 3.007430 7.421581 0.000000 4.415382 7.016671 6.849038 4.515952 2.655378 7.825708 1.120226 10.252094 2.180934 8.846790 3.784187 6.525996 4.575427 5.991737 2.167765 2.163601 10.608059 11.328876 5.929880 4.682685 5.475680 7.083142 0.000000 7.171130 4.911651 4.507958 7.335948 8.265392 2.658601 10.567211 1.119983 9.250891 2.185450 6.913596 4.012782 6.247219 4.974607 11.346338 11.526243 2.166078 2.162440 4.836854 6.371873 7.447563 5.645253 10.429027 0.000000 2.026505 6.476342 4.780009 4.661979 2.135656 6.418270 2.205252 8.894509 1.123413 7.700718 2.688400 5.201693 2.730917 5.170022 3.510617 2.649039 9.068041 10.187903 4.121333 4.175439 2.907488 7.007121 2.608542 8.928849 0.000000 3.025004 6.643107 5.509049 4.619428 2.124582 6.970948 2.205421 9.331281 1.113223 8.164662 3.009084 5.699639 3.396842 5.465554 2.747262 2.856356 9.257971 10.623451 4.775845 4.335751 3.317504 7.327736 3.113582 9.527926 1.784837 0.000000 6.604659 2.909283 4.642840 5.399037 6.876947 2.120235 9.184977 2.203164 8.089310 1.114222 5.620613 2.964879 5.417664 3.305681 9.852680 10.333674 3.499957 2.653370 4.316968 4.678050 7.319591 3.195200 8.861248 2.615689 7.944052 8.566779 0.000000 6.483836 2.067019 4.648511 4.816207 6.447695 2.138622 8.905647 2.209612 7.731048 1.122161 5.227339 2.704060 5.182897 2.763686 9.357244 10.142758 2.738487 2.858926 4.177704 4.153460 7.005619 2.976138 8.749706 3.123066 7.772046 8.022721 1.782518 0.000000 3.917398 4.815083 5.670421 2.200101 1.028995 6.097898 2.606661 8.363064 2.151381 6.954644 2.050134 4.749632 3.348438 3.929197 2.759786 4.103412 8.556160 9.394032 4.542778 2.496197 4.870748 5.120241 2.624466 8.749839 3.002279 2.735196 7.130157 6.630683 0.000000 4.814828 3.908438 2.208281 5.669888 6.100960 1.028100 8.327435 2.586142 6.969301 2.154798 4.752175 2.049837 3.932544 3.346382 9.178025 9.220876 3.062956 4.036388 2.500333 4.542300 5.139907 4.874062 8.263461 2.358313 6.601047 7.238459 2.780003 2.982086 6.710789 0.000000 5.474674 7.988625 7.927466 5.413204 3.515620 9.012239 2.190493 11.310195 2.812213 10.019440 4.809172 7.673783 5.653265 7.065895 1.096080 2.805979 11.261302 12.462009 7.044563 5.696714 5.873831 8.401342 3.098882 11.644741 3.782990 2.560904 10.324442 9.691253 3.326565 9.449144 0.000000 6.250293 8.421473 8.741487 5.658483 4.064718 9.649361 2.181296 11.984277 3.503816 10.584595 5.414288 8.297708 6.382733 7.571608 1.096758 2.763695 12.135479 13.037546 7.783790 6.140449 6.954329 8.538903 2.518291 12.306582 4.354968 3.770016 10.712043 10.279687 3.650295 10.155849 1.763303 0.000000 5.445065 6.809319 7.615272 4.053731 2.808258 8.236549 2.194200 10.476023 2.827961 9.079208 4.099367 6.886233 5.249611 6.045816 1.095411 3.489950 10.580321 11.489804 6.563076 4.609246 6.183222 7.006701 2.518704 10.888024 3.891934 3.089578 9.259243 8.683913 2.159360 8.823591 1.766065 1.761509 0.000000 4.798475 9.015603 7.595639 6.714166 4.197773 9.295409 2.192615 11.742397 2.776185 10.539298 5.282259 8.038421 5.586898 7.823198 2.809594 1.095735 11.787173 13.032192 6.994837 6.611322 5.103211 9.468645 3.096824 11.828152 2.955754 2.684469 10.806599 10.488331 4.556384 9.492174 2.650202 3.143970 3.829772 0.000000 5.689948 9.366826 8.453245 6.870668 4.645678 9.904927 2.181142 12.378450 3.474960 11.060367 5.823079 8.623884 6.326125 8.257545 2.763012 1.096498 12.607473 13.564145 7.740606 6.967216 6.341533 9.554041 2.514224 12.474318 3.686807 3.850734 11.160936 11.007490 4.759433 10.194749 3.139739 2.551404 3.769661 1.763461 0.000000 4.264530 8.655441 7.032109 6.499444 4.057628 8.731213 2.189046 11.223288 2.761276 9.992119 4.956751 7.531383 5.124593 7.413369 3.486789 1.096475 11.476767 12.478658 6.468498 6.295638 4.929756 8.959401 2.504018 11.201510 2.439272 3.252889 10.114903 10.083902 4.529390 8.892658 3.825576 3.768285 4.349544 1.768869 1.764246 0.000000 7.715951 4.352504 5.471512 6.849869 8.123670 3.538222 10.594648 2.188919 9.248215 2.815191 6.900302 4.388359 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7.062282 7.914565 2.730912 9.653707 1.111391 9.019758 2.176283 6.595908 3.895737 6.002584 4.784292 10.254008 10.867177 2.172613 2.169364 4.679899 6.071914 6.901702 6.014911 8.961405 0.000000 2.391051 6.663428 5.152422 4.673879 2.110893 6.668775 2.176826 8.702386 1.100911 7.997583 2.817959 5.441855 2.995368 5.364031 3.508185 2.704040 8.149640 10.162067 4.416058 4.254050 3.158729 7.234098 2.477545 8.813958 0.000000 3.970421 6.890142 6.535691 4.338037 2.085266 7.599195 2.188168 9.561273 1.107478 8.786871 3.380435 6.267020 4.167320 5.789589 2.808208 2.786354 8.908697 10.921185 5.579658 4.428439 4.913140 7.158756 3.074530 9.852990 1.794699 0.000000 6.862646 3.796084 4.392126 6.365771 7.477003 2.097876 8.965687 2.186291 8.651288 1.108685 6.158722 3.307086 5.737494 4.021985 9.259939 10.305700 3.511151 2.700110 4.408038 5.433554 7.247697 4.630715 8.205674 2.521937 8.701780 9.535247 0.000000 6.596147 2.166353 4.675565 4.965797 6.528826 2.098953 8.355123 2.186038 7.860133 1.099786 5.307954 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5.558977 4.045346 8.137960 2.194429 10.506045 3.529734 9.273322 4.758893 6.966474 5.286864 6.587933 1.105269 2.808090 10.373077 11.721061 6.365072 5.541487 6.461499 7.357261 2.526122 10.818425 4.349204 3.827209 9.654787 9.051044 4.231782 8.354433 1.786521 0.000000 4.544893 5.975688 6.344986 3.800579 2.721855 6.919453 2.205972 9.140599 2.824352 7.956440 3.419354 5.671730 4.292658 5.061015 1.105454 3.523776 8.898747 10.313353 5.338252 3.925900 5.984713 5.724531 2.536332 9.566974 3.832554 3.160767 8.451715 7.620715 2.665543 7.302073 1.792212 1.784341 0.000000 4.885552 8.933844 7.679760 6.557262 4.186184 9.220788 2.201744 11.449544 2.796838 10.529814 5.255158 7.972350 5.615670 7.733792 2.833948 1.107788 11.009754 12.850593 7.003074 6.493401 5.746723 9.099214 3.098950 11.613183 3.072003 2.599552 11.107099 10.460926 4.619507 9.289646 2.644713 3.194661 3.850236 0.000000 4.696723 9.009582 7.251309 6.996407 4.704022 8.942587 2.194758 11.339704 3.499665 10.283761 5.451260 7.811018 5.532315 7.764947 2.792689 1.105203 11.138713 12.723763 6.754494 6.718664 5.644500 9.141280 2.529690 11.432387 3.725256 3.802934 10.698848 10.296131 5.282547 8.904106 3.144388 2.592799 3.812843 1.785923 0.000000 3.680584 8.663731 6.480324 6.699700 4.138886 8.384169 2.203663 10.648832 2.771424 9.787932 4.839594 7.255958 4.745581 7.330086 3.521910 1.105925 10.310563 12.113736 6.044424 6.290582 4.319387 9.062729 2.504481 10.657236 2.485663 3.149085 10.309686 9.899464 4.907296 8.273067 3.843393 3.814747 4.381222 1.792509 1.786276 0.000000 7.110480 3.013058 5.518671 5.241718 6.833523 3.425059 9.087025 2.193841 8.175857 2.806915 5.751140 3.729223 5.829641 3.637035 9.433072 10.447105 1.105911 2.833875 4.977864 4.720821 7.345338 4.248004 8.700981 3.098648 8.202657 8.745185 3.803166 2.574490 6.803713 4.171932 9.981990 10.190418 8.614783 10.957684 11.165763 10.431412 0.000000 7.620897 4.652076 5.762071 6.692165 7.870698 4.062898 10.043713 2.194888 9.075407 3.525261 6.745289 4.640100 6.527722 4.965582 10.606575 11.281725 1.105519 2.793354 5.562777 6.014122 7.508306 5.977175 9.595399 2.529787 8.896641 9.686527 4.356457 3.796050 8.002769 4.437238 11.189256 11.368286 9.892406 11.831523 12.028238 11.100214 1.793239 0.000000 5.852122 3.547776 4.179518 5.257010 6.165330 2.752310 8.274510 2.204089 7.337712 2.830567 5.003191 3.022990 4.742165 3.451283 8.889055 9.503336 1.104679 3.523673 3.835262 4.420241 5.836690 5.012143 7.816098 2.518624 7.155194 8.003047 3.849683 3.148252 6.388744 3.165576 9.500354 9.647754 8.223251 10.076324 10.242966 9.327075 1.783814 1.787327 0.000000 8.857130 4.286088 6.693819 7.093925 8.835543 4.189851 10.841118 2.197294 10.192442 2.791011 7.644881 5.070595 7.576862 5.194648 11.044288 12.257439 2.823033 1.106746 6.437900 6.542436 9.148641 5.057076 10.295122 3.098330 10.285290 10.870340 3.057666 2.612263 8.812709 4.822464 11.714226 11.627365 10.137847 12.886005 12.821217 12.294627 2.651749 3.155827 3.846587 0.000000 9.215000 5.534758 6.848799 8.180937 9.605708 4.693273 11.598624 2.195729 10.869255 3.500369 8.365980 5.732439 8.072625 6.158703 12.010018 12.917020 2.799760 1.104970 6.851369 7.483706 9.221151 6.556654 11.006907 2.521184 10.786466 11.582467 3.724531 3.813264 9.716461 5.019452 12.705506 12.621889 11.195151 13.576609 13.521284 12.805967 3.184270 2.582372 3.809356 1.785682 0.000000 8.938962 5.260853 6.393431 8.062634 9.454356 4.119437 11.204632 2.209614 10.701357 2.774789 8.157550 5.325197 7.798156 5.859541 11.521787 12.549451 3.526885 1.106551 6.474893 7.285378 9.104697 6.098345 10.509608 2.522954 10.693657 11.506508 2.481164 3.168848 9.601706 4.411660 12.311279 11.999709 10.680615 13.295089 13.026211 12.501482 3.852986 3.811209 4.384762 1.790774 1.787880 0.000000 2.129537 6.572280 2.291569 6.381088 4.885505 4.751820 5.341514 6.597264 4.943729 6.164564 4.101516 4.275075 2.771685 5.256202 6.643758 5.880029 6.490027 8.121040 2.808643 5.221842 1.101973 7.670369 4.619094 6.206178 4.190794 5.908735 6.628943 6.770695 5.847583 4.174626 7.433288 7.127999 6.633857 6.719291 6.433272 5.241025 7.084532 7.097621 5.502076 8.667868 8.622670 8.437727 0.000000 2.138272 6.535161 3.462364 5.790469 4.097963 5.404761 4.927246 7.049278 4.072288 6.756670 3.636177 4.629445 2.740547 5.229832 6.287943 5.418777 6.539615 8.593163 3.352659 4.844145 1.108055 7.636115 4.556954 6.824992 3.168651 4.827552 7.452446 7.177771 5.008817 5.107187 6.856074 6.991354 6.334525 6.019025 6.225226 4.760824 6.987688 7.070932 5.450915 9.013593 9.017843 9.113423 1.812218 0.000000 2.061860 7.627351 3.890589 6.747353 4.653996 6.284363 4.498422 8.234744 4.176250 7.731122 4.369948 5.542563 3.339591 6.234255 5.986188 4.617988 7.972089 9.772673 4.044539 5.788476 1.101268 8.572108 3.981535 7.932763 3.230462 5.020662 8.243850 8.202305 5.676474 5.837480 6.644556 6.457606 6.265284 5.383235 5.212263 3.779062 8.445053 8.581789 6.927698 10.233854 10.286869 10.140630 1.812620 1.810606 0.000000 6.570332 2.129572 6.391829 2.281220 4.750247 4.905502 6.654027 5.958184 6.156980 4.987594 4.271530 4.111460 5.257668 2.776634 6.214253 8.184316 5.630436 6.593037 5.229518 2.805956 7.667134 1.101682 6.553972 6.860618 6.828706 6.509495 5.647892 4.076875 4.174840 5.866678 6.593859 6.864840 5.155647 8.523329 8.721487 8.676396 4.853432 6.589448 5.537186 5.993154 7.442867 7.119601 7.867506 7.619847 8.559909 0.000000 7.624081 2.062570 6.755061 3.887086 6.282851 4.671679 8.195436 5.097035 7.719865 4.217825 5.537703 4.375042 6.233420 3.341120 7.840004 9.737529 5.011320 5.355355 5.792424 4.041693 8.574141 1.101284 7.937483 6.117678 8.275212 8.173024 4.744291 3.140817 5.840409 5.695158 8.315770 8.408885 6.773624 10.170218 10.237382 10.153199 4.155793 5.920718 5.271432 4.591288 6.225045 5.810506 8.563075 8.536116 9.553686 1.813200 0.000000 6.522778 2.138805 5.802145 3.437216 5.384781 4.128484 6.910232 5.394095 6.712969 4.110160 4.611404 3.646690 5.221643 2.739225 6.510080 8.447647 5.552301 5.949573 4.848813 3.335922 7.632136 1.107762 6.540265 6.228404 7.313732 7.297537 4.468597 3.253378 5.087358 5.038244 7.131582 6.940106 5.446390 8.983709 8.821083 8.904609 4.966427 6.606075 5.563774 5.440880 6.950904 6.216589 7.624523 7.801591 8.527429 1.812176 1.810477 0.000000 0.5023133 0.1465565 0.1231506 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= 255 256 256 256 256 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14466 LenP2D= 44448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.45D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.84266773059 -1033.99013875206 -0.147471021473 -1034.06015654087 -0.070017788807 -1033.50088786692 0.559268673946 -1034.26907595689 -0.768188089972 -1034.31515898634 -0.046083029452 -1034.31713489044 -0.001975904091 -1034.31715650982 -0.000021619387 -1034.31720585418 -0.000049344354 -1034.31721530392 -0.000009449741 -1034.31724673365 -0.000031429734 -1034.31725113026 -0.000004396613 -1034.31724301287 0.000008117399 -1034.31725186703 -0.000008854167 -1034.31725229654 -0.000000429503 -1034.31725231482 -0.000000018289 -1034.31725231597 -0.000000001144 -1034.31725231613 -0.000000000163 -1034.31725231614 -0.000000000012 -1034.31725232 19 1.030334382286e+03 -6.206141025905e+03 2.245778437117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. 4.65758391e-02 -2.02094119e-02 1.22605730e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005333953 0.006749541 0.008059230 -0.005444242 -0.006548572 -0.007824726 -0.026570885 0.081589592 0.019075993 0.026193899 -0.081091758 -0.020463089 0.011124474 0.009730707 0.004772782 -0.011034250 -0.010008897 -0.008330809 -0.003431668 0.001428364 0.001338341 0.003223900 -0.001278507 0.006323683 0.001201357 0.004239818 0.011117500 -0.003018207 -0.002621201 -0.002835605 -0.013709911 -0.014503717 -0.001606783 0.014330154 0.014476568 0.002350162 -0.003307735 0.001876546 0.004122274 0.002880241 -0.001538158 -0.004240335 0.002247438 -0.004981208 0.000037008 0.003150051 -0.000118994 0.004149011 0.001098674 0.004501474 -0.002862718 -0.004376352 0.001350434 0.001891417 0.013203444 -0.086184893 -0.018080788 -0.012832328 0.085539061 0.019449262 0.002414222 0.009048766 0.011195298 -0.002675724 -0.008890879 -0.011398226 -0.000464232 0.004615827 -0.004814280 0.000491867 -0.003557450 -0.002257870 0.000887594 -0.013383784 -0.009348024 0.003234970 -0.001727914 -0.000077953 -0.002184783 0.002134187 -0.000373486 -0.002089539 0.011187775 0.009094918 -0.008347646 0.000284032 0.000014224 0.007519202 0.000544075 0.000580293 0.000677465 0.005403032 -0.004719860 0.004359967 -0.003506858 0.001973926 -0.004774185 -0.005686088 -0.002454968 0.000448874 0.003863730 -0.006514007 0.004909894 -0.003554771 0.001145946 -0.002463058 0.003362085 0.004497430 0.000066217 -0.006097742 -0.002866966 -0.005543390 0.003606990 0.000067558 0.005281956 0.003898385 -0.000796664 0.001784041 -0.004732735 -0.004816535 -0.004745598 0.003397661 -0.001055862 0.000643122 -0.002573384 0.006594890 -0.002125767 0.003900840 -0.002284710 0.002538738 -0.000724467 -0.011316119 0.003021998 0.008725858 -0.004953085 0.002151199 -0.003999766 0.002192637 -0.002937049 -0.008763621 0.004881580 -0.002342361 0.000620016 0.011368103 0.086184893 0.015687660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.34736165007 -1034.34737069082 -0.000009040754 -1034.34736838290 0.000002307924 -1034.34737076607 -0.000002383171 -1034.34737083087 -0.000000064797 -1034.34737083356 -0.000000002691 -1034.34737083972 -0.000000006158 -1034.34737083999 -0.000000000277 -1034.34737084007 -0.000000000075 -1034.34737084001 0.000000000062 -1034.34737084 10 1.029275172203e+03 -6.241121366466e+03 2.263997527570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777217 -18.776016 -18.746849 -18.746248 -14.037383 -14.036547 -9.983351 -9.982906 -9.969527 -9.968413 -9.951899 -9.951843 -9.933869 -9.931175 -9.930970 -9.930917 -9.909576 -9.903510 -9.887057 -9.883994 -9.881858 -9.876881 -0.958498 -0.952495 -0.934343 -0.929278 -0.869999 -0.867729 -0.753978 -0.732049 -0.720748 -0.684511 -0.651875 -0.641863 -0.623850 -0.614655 -0.613572 -0.599925 -0.590186 -0.550926 -0.528485 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0.338785 0.341082 0.341951 0.346530 0.351626 0.354726 0.364095 0.367467 0.373983 0.378762 0.382941 0.395898 0.408044 0.410337 0.418944 0.429125 0.435517 0.439992 0.447038 0.457126 0.463711 0.470998 0.476378 0.478281 0.482687 0.492464 0.520807 0.528132 0.530866 0.560152 0.561841 0.579073 0.598500 0.600878 0.632269 0.638264 0.658027 0.679906 0.693536 0.726146 0.740446 0.748504 0.765910 0.789038 0.795643 0.812599 0.830425 0.845487 0.852498 0.863381 0.867073 0.887350 0.890666 0.896729 0.916984 0.927529 0.938678 0.953756 0.962356 0.970602 0.974409 0.984216 0.988204 1.004494 1.024661 1.030070 1.046024 1.050259 1.054163 1.057737 1.071525 1.078660 1.083499 1.093255 1.101125 1.114224 1.119886 1.124316 1.132553 1.136756 1.140292 1.159789 1.167386 1.170507 1.179619 1.191302 1.196261 1.226100 1.227477 1.250469 1.259804 1.278508 1.297634 1.316742 1.347588 1.360709 1.405878 1.507925 1.594487 1.712697 1.740463 1.775923 1.823317 22.264928 22.492099 22.492790 22.530131 22.531863 22.556510 22.600643 22.615401 22.620231 22.627443 22.638695 22.640690 22.659328 22.668988 22.721521 22.764846 31.504775 31.549421 41.552132 41.565776 41.572013 41.601160 29.117534 29.117520 29.117599 29.117622 22.044916 22.044957 15.954677 15.954872 15.954236 15.954035 15.954202 15.955318 15.958109 15.957623 15.958519 15.958490 15.959920 15.959461 15.957170 15.957116 15.957127 15.957029 2.368651 2.474761 2.505787 2.626006 2.043834 2.087969 1.615034 1.432078 1.452948 1.745051 1.695363 1.557729 1.569315 1.343155 1.344901 1.807242 1.652900 1.587330 1.549777 1.378597 1.425156 1.425416 1.588332 1.623972 1.499348 1.727983 1.071475 1.337974 1.140448 1.226642 1.479753 1.149495 1.246091 1.096934 1.261854 1.193703 1.288700 2.072038 1.501727 1.301851 1.442331 1.308818 1.069319 1.352143 1.090926 1.199612 1.550100 1.354178 1.513204 1.615949 1.339658 1.365518 1.290377 1.328407 1.767280 1.720280 2.181222 2.201225 2.218177 2.385099 2.007005 1.971387 2.003217 2.040006 1.926612 1.978000 1.960400 1.540664 1.386807 1.305469 1.193885 1.711885 1.226035 1.086672 1.338717 1.090308 1.553715 1.142556 1.132756 1.426949 1.839038 1.583188 1.350638 1.348322 0.939089 1.112538 1.578057 1.229072 1.468615 1.251703 1.344068 1.089587 1.243310 0.963300 1.202610 1.078931 1.583953 1.416978 1.008500 1.378806 1.430845 1.519103 1.700302 2.015931 1.512579 1.375887 1.455227 1.765225 1.621900 1.552417 1.497203 1.704366 1.966689 1.487723 1.548241 1.613649 1.637572 1.695243 1.700240 1.677579 1.696514 1.780064 1.359045 1.830542 1.654834 1.892002 1.635050 1.937376 2.076456 1.625689 1.598484 1.818423 1.825140 1.688684 1.584544 1.669903 1.679769 2.040544 2.056140 2.692541 2.563726 2.252845 2.205315 2.095041 2.205876 2.170251 2.370570 2.812552 2.286259 2.550257 2.070579 1.997515 1.878093 2.786049 1.958516 2.337224 2.016607 3.015674 1.968190 2.135990 2.069782 2.362724 2.253005 2.170067 2.754839 2.210610 2.238918 2.558235 2.678428 2.590141 2.564258 2.824079 2.857588 2.712718 2.754672 2.668448 2.812841 2.702864 2.805821 2.765191 2.771963 2.811307 2.905892 2.939595 3.005858 2.707309 2.881960 2.902424 2.867403 2.874713 2.679405 2.766460 2.714276 2.653864 2.609464 2.766302 2.774684 2.759387 2.680430 2.772040 2.708585 2.765275 2.630533 2.620339 2.790001 2.674257 2.576939 2.840544 2.846200 2.772401 2.798198 2.862507 2.791157 2.777934 2.641566 2.828412 2.713101 2.920706 2.805741 2.944931 3.213508 2.967009 3.583027 4.079819 5.135933 5.229636 5.378620 5.467357 57.418612 57.413302 57.413123 57.391730 57.391758 57.404583 57.410709 57.398674 57.389080 57.406899 57.396326 57.398541 57.373175 57.374065 57.401348 57.384216 80.071567 80.069686 105.843111 105.841517 105.842419 105.837630 1.029275172203D+03 PT29585.300S Thu Mar 8 05:12:54 2018 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 46 47 48 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310967 -0.308651 -0.220653 -0.221684 -0.370696 -0.377335 -0.089015 -0.101499 -0.341181 -0.317349 0.190861 0.203601 0.116434 0.113268 -0.704604 -0.714587 -0.694231 -0.714217 -0.065645 -0.069367 -0.530443 -0.530751 0.214833 0.193786 0.280999 0.199501 0.207011 0.267213 0.334003 0.332028 0.216210 0.225877 0.212042 0.210714 0.220905 0.226256 0.216242 0.218662 0.225728 0.215481 0.221846 0.219510 0.270360 0.205316 0.224331 0.270800 0.224302 0.204752 0.00000 -14.03655 -9.98335 -9.98291 -9.96953 -9.96841 -9.95190 -9.95184 -9.93387 -9.93117 -9.93097 -9.93092 -9.90958 -9.90351 -9.88706 -9.88399 -9.88186 -9.87688 -0.95850 -0.95250 -0.93434 -0.92928 -0.87000 -0.86773 -0.75398 -0.73205 -0.72075 -0.68451 -0.65188 -0.64186 -0.62385 -0.61466 -0.61357 -0.59992 -0.59019 -0.55093 -0.52848 -0.51765 -0.50390 -0.49279 -0.46751 -0.46215 -0.44977 -0.44377 -0.41833 -0.41755 -0.41062 -0.40634 -0.40141 -0.39649 -0.39089 -0.39066 -0.37970 -0.37565 -0.36177 -0.35936 -0.35531 -0.35148 -0.34407 -0.34193 -0.33905 -0.33579 -0.32990 -0.32880 -0.31796 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0.33913 1.17436 0.81417 0.72876 0.53646 0.87233 0.85973 0.87278 0.06070 0.00874 0.11863 1.17437 0.81419 0.72843 0.53206 0.84623 0.88948 0.86236 0.02551 0.12998 0.02864 1.17434 0.81417 0.73507 0.64170 0.77953 0.93434 0.91541 0.06878 0.19059 0.14244 1.17432 0.81416 0.73177 0.65956 0.77300 0.92471 0.93874 0.04661 0.16643 0.17945 1.17440 0.81382 0.76313 0.41167 0.85252 0.90237 0.80727 -0.04049 0.01763 0.09611 1.17441 0.81383 0.76321 0.40943 0.84999 0.90272 0.80716 -0.04854 0.02766 0.09454 1.17425 0.81400 0.74972 0.31476 0.83639 0.84577 0.90712 0.11000 -0.00285 0.15231 1.17425 0.81402 0.74922 0.31589 0.83646 0.84447 0.90801 0.10902 0.00188 0.14263 1.17426 0.81434 0.72414 0.69584 0.91840 0.86909 0.91606 0.23394 0.13456 0.22559 1.17426 0.81432 0.72457 0.69748 0.87741 0.90707 0.91752 0.15801 0.20590 0.22259 1.17425 0.81434 0.72463 0.69414 0.91922 0.92596 0.86122 0.21226 0.22819 0.13331 1.17426 0.81433 0.72478 0.69380 0.87523 0.90898 0.91766 0.15251 0.20901 0.22549 1.17451 0.81376 0.77878 0.36955 0.90874 0.81946 0.77778 0.08887 0.14154 0.14732 1.17451 0.81377 0.77906 0.36611 0.90818 0.82014 0.77856 0.09201 0.14340 0.14593 1.17438 0.81430 0.74776 0.69030 0.97460 0.68980 0.95984 0.21091 0.06824 0.19465 1.17438 0.81430 0.74787 0.69082 0.97360 0.68819 0.96223 0.20980 0.06818 0.19514 0.51383 0.23126 0.51610 0.29045 0.51223 0.24224 0.51426 0.27477 0.51380 0.26996 0.50732 0.22832 0.47516 0.18235 0.47503 0.19017 0.50982 0.29106 0.51064 0.26971 0.51103 0.25998 0.50986 0.28931 0.51022 0.27051 0.51083 0.27050 0.50807 0.26623 0.51102 0.27944 0.51140 0.26283 0.50949 0.27804 0.51040 0.26947 0.51117 0.27871 0.50689 0.21710 0.51276 0.28178 0.51477 0.26171 0.50667 0.21602 0.51479 0.26211 0.51274 0.28083 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 46 47 48 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.307872 -0.312717 -0.288255 -0.290012 -0.354061 -0.358619 -0.046653 -0.031264 -0.396350 -0.408754 0.201558 0.205592 0.098533 0.104151 -0.706221 -0.699129 -0.687525 -0.696042 -0.020297 -0.021657 -0.524768 -0.524513 0.254907 0.193446 0.245529 0.210969 0.216246 0.264357 0.342490 0.334800 0.199122 0.219651 0.228993 0.200834 0.219276 0.218669 0.225694 0.209538 0.225780 0.212473 0.220129 0.210125 0.276016 0.205464 0.223527 0.277307 0.223100 0.206435 0.00000 -5.15852130e-02 2.58420449e-02 7.76287000e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1311 0.0657 0.1973 0.2458 -111.3425 -130.1964 -138.7696 2.4758 -8.3916 -9.3150 15.4270 -3.4269 -12.0001 2.4758 -8.3916 -9.3150 -7.4992 -7.5804 38.0328 -2.5819 0.8432 11.3079 3.4445 -2.2761 8.8738 -0.4921 -8824.1646 -1985.6840 -784.5734 -231.5784 96.2256 -20.9183 -236.9524 155.5132 -229.2402 -1835.8297 -1586.1854 -528.6110 -56.6037 68.8047 -75.6590 0 -1034.3473708 3.346E-9 1.1E-5 11.4696163,-2.5478356,-8.9217807,1.8407169,-6.2389365,-6.9254385 C01 [X(C16H26N2O4)] -0.0515852 0.025842 0.0776287 @ -0.000024999 0.000009519 0.000019331 0.000015442 -0.000003410 0.000011342 0.000007900 -0.000017395 -0.000019015 0.000003348 -0.000001152 -0.000009620 0.000012531 -0.000006116 0.000026932 -0.000011158 0.000023869 0.000003642 -0.000008789 -0.000008345 -0.000003083 0.000021551 -0.000008799 -0.000008650 0.000000029 -0.000043257 0.000022122 -0.000013759 -0.000003732 0.000004343 -0.000009851 0.000043043 -0.000001058 0.000014711 -0.000009776 -0.000004417 0.000029010 -0.000029133 -0.000018014 -0.000006951 -0.000008849 -0.000011606 0.000008910 0.000006086 0.000004386 0.000000388 -0.000001800 0.000004567 0.000000581 -0.000012574 0.000004960 -0.000009373 -0.000004464 -0.000004361 -0.000026943 0.000017635 0.000026751 0.000001880 0.000002398 0.000007033 0.000005776 -0.000004793 0.000007413 -0.000010737 0.000002320 -0.000022688 -0.000000080 0.000002518 -0.000006193 0.000000258 0.000004222 -0.000001958 0.000013281 0.000023342 -0.000022338 -0.000003663 0.000012245 -0.000008882 -0.000001726 -0.000001138 0.000002802 -0.000004858 0.000006647 -0.000000462 -0.000001379 0.000001303 -0.000005960 0.000001204 -0.000006569 -0.000002499 -0.000001760 -0.000003569 -0.000005420 0.000001432 0.000009091 -0.000001318 -0.000006169 0.000000342 -0.000010405 0.000004716 0.000001919 -0.000003790 -0.000000750 -0.000002427 -0.000001442 -0.000000084 0.000009394 -0.000001311 0.000003417 -0.000000693 0.000002085 -0.000004025 -0.000000871 0.000002039 -0.000001329 0.000004309 0.000005117 0.000004204 0.000002263 0.000001110 0.000000220 -0.000000130 0.000005997 -0.000001251 -0.000004524 0.000004463 -0.000002856 0.000000104 -0.000000568 -0.000004346 0.000002062 -0.000007215 -0.000000527 0.000000557 -0.000002113 0.000002719 -0.000000608 0.000006771 -0.000001444 0.000000359 0.000004109 0.000005299 -0.000001423 0.000007069 284.1821999999998 AuxInfo=1/0/N:15,16,17,18,21,22,9,10,7,8,11,12,20,19,13,14,5,6,4,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s3s12s13;s4s11s14;s1;s2;s7;s8;s9;s9;s10;s10;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000261965 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:15,16,17,18,21,22,9,10,7,8,11,12,20,19,13,14,5,6,4,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s3s12s13;s4s11s14;s1;s2;s7;s8;s9;s9;s10;s10;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25726.inp" -scrdir="/scratch/" chk=000261965-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 000261965 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000280 0.000064 0.076705 0.024876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.522037e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.5013236795 272 632 272 84 84 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 48 48 48 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 0 0 0 284.1821999999998 AuxInfo=1/0/N:15,16,17,18,21,22,9,10,7,8,11,12,20,19,13,14,5,6,4,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s3s12s13;s4s11s14;s1;s2;s7;s8;s9;s9;s10;s10;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.790985 0.000000 2.885018 4.851794 0.000000 4.845653 2.884882 5.489130 0.000000 2.943565 4.864270 4.883120 2.604373 0.000000 4.863250 2.955852 2.602530 4.889583 5.583743 0.000000 3.274722 6.921380 5.801536 4.824456 2.530260 7.147864 0.000000 7.060178 3.868719 4.724323 6.385865 7.564684 2.520233 9.450559 0.000000 2.923245 6.301299 5.501666 4.034356 1.471489 6.703053 1.555964 8.785810 0.000000 6.308596 2.968101 4.028213 5.539321 6.726337 1.470615 8.432620 1.557302 7.957353 0.000000 2.432852 3.873755 3.660748 2.412810 1.360316 4.231841 3.342386 6.277574 2.561080 5.417518 0.000000 3.876359 2.436176 2.415633 3.663718 4.233183 1.360045 5.910376 3.568798 5.398780 2.572774 2.889679 0.000000 1.416249 4.375714 2.411586 3.690372 2.485307 3.711500 3.716153 5.910975 3.166839 5.096845 1.402036 2.567995 0.000000 4.374901 1.416810 3.692684 2.413346 3.712962 2.490860 5.698769 4.176060 5.085670 3.196529 2.565959 1.403558 2.960435 0.000000 4.536983 6.925367 6.708027 4.677298 3.043594 7.628564 1.544987 9.910794 2.567756 8.767167 3.922798 6.376323 4.623111 5.903322 0.000000 4.060066 8.420893 6.790910 6.290563 3.859125 8.447206 1.545315 10.756281 2.526231 9.793117 4.714030 7.256432 4.877976 7.159582 2.553679 0.000000 6.827223 3.618376 4.961061 5.776693 7.008833 3.056133 9.143159 1.545011 8.255674 2.560096 5.836720 3.600950 5.652671 3.913377 9.643856 10.431990 0.000000 8.558036 4.684292 6.184726 7.431535 8.895366 3.850554 10.813681 1.546719 10.177478 2.526783 7.636136 4.918721 7.369888 5.331964 11.154525 12.167465 2.555506 0.000000 2.479528 3.856916 1.291734 4.199555 3.758550 2.383856 5.031596 4.664656 4.592627 3.832655 2.458675 1.538920 1.438819 2.560139 5.807889 6.203716 4.654378 6.126989 0.000000 3.853589 2.478005 4.199409 1.292132 2.386391 3.762025 4.564042 5.520167 3.828611 4.622083 1.537045 2.460345 2.559060 1.438677 4.728461 6.035571 5.045153 6.712590 2.911857 0.000000 1.480851 6.608789 2.972490 5.939421 4.127032 5.250732 4.515402 7.162931 4.002196 6.683348 3.594932 4.508705 2.456735 5.236646 5.898583 4.983324 6.877852 8.703740 3.042346 4.903979 0.000000 6.604515 1.482122 5.949685 2.961288 5.244772 4.149473 7.102608 5.092791 6.664981 4.045910 4.501235 3.603777 5.235305 2.459203 6.778886 8.645251 4.977749 5.647456 4.909921 3.035895 7.625579 0.000000 2.622590 6.571701 4.943841 4.891255 2.749452 6.430909 1.107352 8.827188 2.153061 7.759172 3.095940 5.286207 3.124425 5.287028 2.177591 2.166718 8.669369 10.197496 4.301247 4.367533 3.946137 6.836608 0.000000 6.993450 4.738960 4.445233 7.062282 7.914565 2.730912 9.653707 1.111391 9.019758 2.176283 6.595908 3.895738 6.002584 4.784293 10.254008 10.867178 2.172614 2.169364 4.679900 6.071915 6.901702 6.014911 8.961406 0.000000 2.391051 6.663428 5.152422 4.673878 2.110893 6.668775 2.176825 8.702386 1.100911 7.997583 2.817960 5.441855 2.995369 5.364031 3.508184 2.704039 8.149641 10.162068 4.416059 4.254051 3.158730 7.234098 2.477545 8.813959 0.000000 3.970421 6.890141 6.535690 4.338037 2.085267 7.599194 2.188168 9.561273 1.107478 8.786870 3.380435 6.267020 4.167319 5.789589 2.808209 2.786355 8.908697 10.921186 5.579658 4.428439 4.913140 7.158757 3.074530 9.852990 1.794698 0.000000 6.862646 3.796083 4.392126 6.365770 7.477003 2.097876 8.965687 2.186291 8.651288 1.108685 6.158722 3.307086 5.737494 4.021984 9.259939 10.305700 3.511151 2.700110 4.408038 5.433554 7.247696 4.630714 8.205673 2.521937 8.701780 9.535246 0.000000 6.596147 2.166353 4.675565 4.965797 6.528826 2.098953 8.355122 2.186039 7.860132 1.099786 5.307953 2.720926 5.273214 2.827524 8.518310 9.793314 2.781288 2.800378 4.196860 4.248328 7.147583 3.086389 7.775993 3.087230 8.037529 8.608604 1.797184 0.000000 3.956070 4.677734 5.643189 2.000218 1.035474 5.944506 3.133606 7.768474 2.172937 6.926721 1.983062 4.588442 3.321453 3.761002 3.185469 4.469982 7.138394 8.998710 4.431203 2.324349 5.120766 4.848623 3.514906 8.247605 2.980228 2.345627 7.713331 6.568232 0.000000 4.671634 3.968666 1.993226 5.646379 5.938314 1.037154 7.266181 2.915438 6.892723 2.164248 4.582771 1.983100 3.754634 3.325696 7.901451 8.447908 3.574066 4.274801 2.317628 4.431688 4.852017 5.142655 6.457029 2.710522 6.721731 7.856262 2.464472 3.024391 6.447509 0.000000 5.314791 7.504640 7.617591 4.987231 3.439092 8.465684 2.200156 10.649342 2.850512 9.564359 4.550341 7.167542 5.403472 6.561552 1.108018 2.816068 10.260687 11.879680 6.657606 5.272169 6.597185 7.294265 3.106186 11.039576 3.837022 2.639995 10.122844 9.250114 3.360959 8.792711 0.000000 5.103195 7.590871 7.148376 5.558977 4.045346 8.137959 2.194429 10.506045 3.529734 9.273321 4.758893 6.966474 5.286864 6.587933 1.105269 2.808090 10.373077 11.721061 6.365072 5.541487 6.461499 7.357261 2.526122 10.818425 4.349203 3.827209 9.654787 9.051044 4.231782 8.354433 1.786521 0.000000 4.544893 5.975688 6.344985 3.800579 2.721855 6.919452 2.205972 9.140599 2.824352 7.956439 3.419354 5.671729 4.292658 5.061015 1.105454 3.523776 8.898747 10.313353 5.338251 3.925899 5.984713 5.724531 2.536332 9.566974 3.832554 3.160768 8.451715 7.620715 2.665543 7.302073 1.792212 1.784341 0.000000 4.885552 8.933844 7.679760 6.557262 4.186184 9.220787 2.201743 11.449544 2.796838 10.529813 5.255158 7.972350 5.615670 7.733792 2.833947 1.107788 11.009754 12.850593 7.003074 6.493401 5.746723 9.099214 3.098949 11.613183 3.072002 2.599552 11.107098 10.460926 4.619508 9.289645 2.644713 3.194661 3.850236 0.000000 4.696723 9.009582 7.251309 6.996407 4.704022 8.942587 2.194758 11.339705 3.499665 10.283761 5.451260 7.811019 5.532315 7.764948 2.792690 1.105204 11.138713 12.723764 6.754494 6.718664 5.644500 9.141280 2.529690 11.432388 3.725256 3.802934 10.698848 10.296131 5.282548 8.904106 3.144388 2.592799 3.812844 1.785922 0.000000 3.680584 8.663731 6.480324 6.699700 4.138886 8.384169 2.203663 10.648832 2.771424 9.787931 4.839594 7.255958 4.745581 7.330086 3.521910 1.105924 10.310563 12.113737 6.044424 6.290582 4.319387 9.062730 2.504480 10.657237 2.485663 3.149085 10.309686 9.899464 4.907297 8.273067 3.843393 3.814747 4.381222 1.792509 1.786276 0.000000 7.110480 3.013058 5.518671 5.241718 6.833523 3.425059 9.087025 2.193840 8.175857 2.806916 5.751140 3.729223 5.829641 3.637035 9.433072 10.447106 1.105911 2.833875 4.977864 4.720821 7.345338 4.248004 8.700981 3.098648 8.202658 8.745185 3.803165 2.574490 6.803713 4.171932 9.981990 10.190418 8.614783 10.957684 11.165763 10.431413 0.000000 7.620897 4.652077 5.762072 6.692166 7.870698 4.062899 10.043714 2.194888 9.075407 3.525262 6.745290 4.640101 6.527722 4.965583 10.606576 11.281726 1.105519 2.793355 5.562778 6.014123 7.508307 5.977175 9.595400 2.529788 8.896641 9.686527 4.356458 3.796051 8.002769 4.437239 11.189256 11.368287 9.892407 11.831524 12.028239 11.100214 1.793239 0.000000 5.852121 3.547775 4.179517 5.257009 6.165329 2.752309 8.274509 2.204089 7.337711 2.830567 5.003190 3.022990 4.742164 3.451282 8.889055 9.503336 1.104679 3.523674 3.835262 4.420241 5.836689 5.012142 7.816098 2.518624 7.155194 8.003046 3.849683 3.148251 6.388743 3.165575 9.500353 9.647753 8.223250 10.076324 10.242966 9.327075 1.783814 1.787328 0.000000 8.857130 4.286088 6.693819 7.093925 8.835543 4.189852 10.841118 2.197294 10.192442 2.791012 7.644881 5.070595 7.576862 5.194648 11.044288 12.257439 2.823034 1.106745 6.437900 6.542436 9.148641 5.057075 10.295122 3.098330 10.285291 10.870340 3.057666 2.612263 8.812709 4.822465 11.714226 11.627365 10.137847 12.886005 12.821218 12.294627 2.651749 3.155827 3.846587 0.000000 9.215000 5.534758 6.848799 8.180937 9.605708 4.693273 11.598624 2.195729 10.869254 3.500369 8.365980 5.732439 8.072625 6.158702 12.010017 12.917020 2.799760 1.104969 6.851368 7.483705 9.221151 6.556653 11.006907 2.521183 10.786466 11.582466 3.724530 3.813264 9.716461 5.019452 12.705505 12.621889 11.195150 13.576608 13.521284 12.805967 3.184270 2.582372 3.809356 1.785682 0.000000 8.938962 5.260854 6.393432 8.062634 9.454356 4.119437 11.204632 2.209614 10.701357 2.774789 8.157551 5.325197 7.798156 5.859541 11.521787 12.549451 3.526885 1.106551 6.474893 7.285379 9.104697 6.098345 10.509609 2.522954 10.693657 11.506508 2.481164 3.168849 9.601706 4.411661 12.311279 11.999709 10.680615 13.295089 13.026211 12.501482 3.852986 3.811209 4.384762 1.790774 1.787879 0.000000 2.129537 6.572280 2.291569 6.381087 4.885505 4.751820 5.341513 6.597264 4.943729 6.164564 4.101516 4.275076 2.771685 5.256203 6.643758 5.880028 6.490027 8.121041 2.808643 5.221843 1.101973 7.670369 4.619093 6.206179 4.190795 5.908735 6.628943 6.770695 5.847583 4.174627 7.433287 7.127999 6.633857 6.719291 6.433272 5.241024 7.084532 7.097622 5.502076 8.667869 8.622670 8.437728 0.000000 2.138271 6.535162 3.462363 5.790468 4.097964 5.404760 4.927246 7.049278 4.072288 6.756669 3.636177 4.629445 2.740547 5.229832 6.287943 5.418777 6.539615 8.593164 3.352659 4.844145 1.108055 7.636115 4.556953 6.824992 3.168652 4.827552 7.452445 7.177771 5.008817 5.107187 6.856073 6.991354 6.334525 6.019025 6.225226 4.760824 6.987688 7.070933 5.450915 9.013593 9.017842 9.113423 1.812217 0.000000 2.061860 7.627350 3.890589 6.747352 4.653996 6.284363 4.498422 8.234743 4.176250 7.731122 4.369948 5.542563 3.339591 6.234255 5.986188 4.617989 7.972089 9.772673 4.044539 5.788477 1.101268 8.572108 3.981535 7.932763 3.230463 5.020662 8.243849 8.202304 5.676474 5.837480 6.644556 6.457606 6.265284 5.383235 5.212263 3.779063 8.445053 8.581789 6.927697 10.233854 10.286869 10.140630 1.812619 1.810605 0.000000 6.570332 2.129571 6.391828 2.281220 4.750247 4.905502 6.654027 5.958184 6.156980 4.987594 4.271529 4.111459 5.257668 2.776634 6.214253 8.184317 5.630436 6.593037 5.229518 2.805955 7.667133 1.101682 6.553972 6.860618 6.828705 6.509494 5.647892 4.076874 4.174839 5.866678 6.593859 6.864840 5.155647 8.523328 8.721487 8.676396 4.853432 6.589448 5.537186 5.993154 7.442867 7.119601 7.867506 7.619847 8.559908 0.000000 7.624082 2.062570 6.755061 3.887087 6.282851 4.671679 8.195436 5.097035 7.719865 4.217825 5.537704 4.375042 6.233420 3.341120 7.840004 9.737530 5.011320 5.355355 5.792424 4.041693 8.574141 1.101284 7.937484 6.117678 8.275212 8.173024 4.744290 3.140817 5.840409 5.695158 8.315770 8.408886 6.773625 10.170218 10.237383 10.153199 4.155793 5.920718 5.271431 4.591288 6.225044 5.810506 8.563076 8.536116 9.553686 1.813200 0.000000 6.522779 2.138805 5.802145 3.437216 5.384781 4.128484 6.910233 5.394095 6.712970 4.110160 4.611405 3.646690 5.221643 2.739225 6.510080 8.447647 5.552302 5.949573 4.848813 3.335923 7.632136 1.107762 6.540266 6.228404 7.313733 7.297537 4.468597 3.253378 5.087359 5.038244 7.131582 6.940106 5.446391 8.983709 8.821083 8.904609 4.966428 6.606076 5.563774 5.440879 6.950903 6.216590 7.624524 7.801591 8.527430 1.812176 1.810477 0.000000 C16H26N2O4 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 0 0 0 284.1821999999998 AuxInfo=1/0/N:15,16,17,18,21,22,9,10,7,8,11,12,20,19,13,14,5,6,4,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s3s12s13;s4s11s14;s1;s2;s7;s8;s9;s9;s10;s10;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5023133 0.1465565 0.1231506 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= 17020 NPrTT= 85618 LenC2= 14466 LenP2D= 44448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.45D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.87486146892 -1033.99967914254 -0.124817673617 -1034.00671273000 -0.007033587467 -1033.58087620766 0.425836522340 -1034.32023671685 -0.739360509185 -1034.34225736681 -0.022020649962 -1034.34591015643 -0.003652789619 -1034.34703593266 -0.001125776233 -1034.34732394734 -0.000288014678 -1034.34736718790 -0.000043240561 -1034.34727308855 0.000094099352 -1034.34726724649 0.000005842064 -1034.34727409497 -0.000006848482 -1034.34727406841 0.000000026556 -1034.34727435901 -0.000000290595 -1034.34727438959 -0.000000030587 -1034.34727440102 -0.000000011424 -1034.34727440241 -0.000000001395 -1034.34727440246 -0.000000000045 -1034.34727440244 0.000000000016 -1034.34727440 20 1.029275521157e+03 -6.241121723367e+03 2.263997604129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449873. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.06D+03 2.58D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 4.08D+02 3.11D+00. 144 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.02D+00 1.03D-01. 144 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 3.86D-04 2.25D-03. 75 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.69D-08 1.42D-05. 3 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 3.26D-12 9.03D-08. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.07D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.504 24.146 226.171 28.954 14.548 147.328 575.982 217.552 608.964 146.806 156.815 299.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4979.300S Thu Mar 8 05:33:53 2018 -18.77721 -18.77602 -18.74685 -18.74625 -14.03738 -14.03654 -9.98335 -9.98291 -9.96953 -9.96842 -9.95189 -9.95184 -9.93387 -9.93117 -9.93098 -9.93092 -9.90957 -9.90350 -9.88705 -9.88399 -9.88186 -9.87687 -0.95850 -0.95250 -0.93434 -0.92928 -0.87000 -0.86773 -0.75398 -0.73204 -0.72074 -0.68451 -0.65187 -0.64186 -0.62385 -0.61465 -0.61357 -0.59993 -0.59019 -0.55093 -0.52849 -0.51765 -0.50390 -0.49279 -0.46751 -0.46215 -0.44977 -0.44377 -0.41833 -0.41755 -0.41061 -0.40634 -0.40140 -0.39648 -0.39089 -0.39065 -0.37970 -0.37566 -0.36177 -0.35936 -0.35531 -0.35148 -0.34407 -0.34193 -0.33905 -0.33578 -0.32990 -0.32880 -0.31796 -0.31127 -0.30150 -0.29634 -0.29341 -0.29233 -0.28669 -0.28203 -0.26971 -0.26434 -0.24321 -0.23577 -0.21103 -0.20577 -0.18864 -0.16294 -0.12158 -0.01130 -0.00540 0.03585 0.04311 0.07755 0.07971 0.08474 0.08529 0.09988 0.10543 0.11226 0.11307 0.11451 0.11869 0.12364 0.12452 0.12717 0.13415 0.14018 0.14732 0.14833 0.15100 0.15637 0.15765 0.16287 0.16562 0.17343 0.17531 0.17721 0.18033 0.18803 0.19275 0.19438 0.19599 0.19801 0.20232 0.20358 0.20595 0.20780 0.21536 0.21797 0.22271 0.23143 0.23527 0.24377 0.24914 0.25830 0.26495 0.26688 0.27157 0.27209 0.28236 0.28814 0.28885 0.29682 0.30319 0.30865 0.31346 0.31900 0.32365 0.32704 0.33223 0.33880 0.34109 0.34196 0.34652 0.35163 0.35476 0.36410 0.36747 0.37401 0.37877 0.38295 0.39592 0.40806 0.41032 0.41893 0.42913 0.43551 0.44001 0.44706 0.45715 0.46372 0.47099 0.47639 0.47828 0.48269 0.49247 0.52083 0.52818 0.53091 0.56022 0.56187 0.57905 0.59848 0.60085 0.63228 0.63825 0.65803 0.67992 0.69354 0.72613 0.74045 0.74854 0.76591 0.78904 0.79566 0.81258 0.83044 0.84550 0.85252 0.86338 0.86706 0.88736 0.89066 0.89672 0.91699 0.92754 0.93869 0.95375 0.96237 0.97060 0.97439 0.98421 0.98818 1.00450 1.02466 1.03008 1.04602 1.05026 1.05417 1.05774 1.07153 1.07869 1.08351 1.09325 1.10113 1.11423 1.11989 1.12431 1.13255 1.13677 1.14030 1.15979 1.16739 1.17052 1.17962 1.19130 1.19627 1.22610 1.22746 1.25047 1.25981 1.27851 1.29764 1.31674 1.34758 1.36067 1.40587 1.50792 1.59444 1.71270 1.74044 1.77592 1.82336 22.26493 22.49211 22.49279 22.53012 22.53185 22.55651 22.60064 22.61540 22.62023 22.62745 22.63870 22.64069 22.65933 22.66899 22.72152 22.76485 31.50478 31.54943 41.55213 41.56578 41.57201 41.60116 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 46 47 48 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.307940 -0.312799 -0.288265 -0.290021 -0.353836 -0.358646 -0.046274 -0.031117 -0.396973 -0.408688 0.200992 0.205339 0.099197 0.104589 -0.706274 -0.699100 -0.687486 -0.696127 -0.020343 -0.021716 -0.524832 -0.524578 0.254872 0.193419 0.245644 0.211046 0.216235 0.264312 0.342487 0.334793 0.199117 0.219665 0.228975 0.200830 0.219249 0.218658 0.225663 0.209517 0.225750 0.212475 0.220123 0.210140 0.276027 0.205473 0.223547 0.277320 0.223114 0.206446 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 O O O O N N C C C C C C C C C C C C C C C C -0.307940 -0.312799 -0.288265 -0.290021 -0.011349 -0.023852 0.208598 0.162302 0.059718 0.071858 0.200992 0.205339 0.099197 0.104589 -0.058517 -0.060362 -0.026556 -0.053390 -0.020343 -0.021716 0.180214 0.182302 0.00000 -5.35279398e-02 -4.84363573e-02 -6.42334803e-02 3.11503875e+02 2.41458228e+01 2.26170999e+02 2.89542448e+01 1.45475309e+01 1.47328031e+02 -17.1450 -6.5677 0.0005 0.0007 0.0007 1.9990 11.8362 22.9316 33.2156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5294 22.2346 33.0054 37.7001 43.8405 52.0819 63.2639 75.0269 92.4683 98.0859 105.5803 153.8969 162.7422 179.4034 189.8089 194.3029 201.1692 206.3615 218.4768 234.3998 247.4358 250.3114 264.7641 276.1060 289.7312 301.2313 311.3657 353.5966 368.5950 374.8167 387.5364 410.1692 413.5640 422.2875 439.9864 455.9963 498.7784 518.9892 541.7885 551.2126 606.4538 640.9202 718.7580 773.7918 785.2534 795.3632 807.4979 816.0554 825.7675 833.2858 875.5427 888.5723 909.7174 915.2468 916.7422 930.8118 937.5011 956.9120 961.5511 973.8821 1029.3417 1030.5339 1088.4987 1091.1103 1109.5072 1110.1607 1131.6191 1133.8719 1157.3953 1157.9550 1162.2368 1170.8389 1176.6221 1177.0775 1255.7017 1261.2423 1268.2271 1273.6521 1298.5401 1308.5159 1310.6259 1319.2748 1335.1377 1339.1161 1350.8535 1353.0077 1374.7100 1379.9044 1393.3007 1399.7168 1421.5130 1422.8860 1448.9819 1449.2218 1451.6807 1456.1382 1466.2732 1468.3511 1470.3558 1471.4233 1480.3940 1481.7534 1484.3841 1487.5057 1488.0949 1488.5248 1490.9544 1493.7567 1549.7192 1559.5798 1622.4300 1626.5558 2959.6853 2967.0407 2967.7987 2969.6346 2970.2698 2971.3168 2978.8924 2982.7542 2995.3013 3011.8807 3058.9682 3063.9273 3067.7271 3072.7982 3073.7939 3076.5296 3078.5639 3078.8840 3080.9732 3081.6250 3094.9926 3108.1321 3121.2451 3122.9392 3316.0145 3339.2754 4.0692 3.6027 3.3676 3.4138 2.8164 2.6330 3.5336 3.5866 2.4684 3.8564 5.1908 1.3636 1.2936 2.0949 2.3062 2.9859 1.3209 1.1128 1.6708 1.2884 1.9063 3.1587 3.8763 3.2237 2.9989 3.3502 7.1494 3.3938 3.2947 4.0732 3.4384 2.5208 1.9033 3.6227 7.6716 5.6427 3.8164 5.3356 5.1244 5.9939 6.8058 7.7328 11.1874 3.0871 1.6620 2.3133 3.5717 2.1341 1.5422 5.0819 1.9838 3.3401 1.6758 1.2289 1.2809 1.8678 1.6530 1.6185 1.5324 3.3955 3.9744 3.4838 5.2517 4.6436 1.2611 1.2622 2.3217 2.4004 1.5071 1.5065 2.1918 2.1612 1.8710 1.8843 2.4245 1.5509 2.0918 1.4224 1.4146 5.2525 1.2440 3.1864 1.3564 1.4317 1.3368 1.3876 1.2202 1.2146 1.2202 1.2115 1.2021 1.1962 1.0817 1.0659 1.1375 1.0837 1.0470 1.0534 1.0827 1.0546 1.1110 1.1116 1.2940 1.1794 1.1372 1.0627 2.0825 1.4765 2.3061 2.7280 9.9240 10.1432 1.0837 1.0348 1.0360 1.0347 1.0368 1.0361 1.0393 1.0640 1.0699 1.0788 1.0987 1.0998 1.0974 1.0998 1.1001 1.0987 1.0969 1.0992 1.0990 1.0972 1.0986 1.0950 1.1049 1.1051 1.0743 1.0750 0.0002 0.0010 0.0022 0.0029 0.0032 0.0042 0.0083 0.0119 0.0124 0.0219 0.0341 0.0190 0.0202 0.0397 0.0490 0.0664 0.0315 0.0279 0.0470 0.0417 0.0688 0.1166 0.1601 0.1448 0.1483 0.1791 0.4084 0.2500 0.2637 0.3372 0.3043 0.2499 0.1918 0.3806 0.8750 0.6913 0.5594 0.8467 0.8862 1.0730 1.4748 1.8715 3.4052 1.0890 0.6038 0.8622 1.3722 0.8373 0.6196 2.0790 0.8960 1.5538 0.8171 0.6065 0.6342 0.9535 0.8560 0.8732 0.8348 1.8974 2.4811 2.1798 3.6661 3.2572 0.9146 0.9165 1.7517 1.8183 1.1895 1.1902 1.7444 1.7456 1.5261 1.5382 2.2524 1.4536 1.9822 1.3594 1.4054 5.2988 1.2590 3.2675 1.4246 1.5126 1.4372 1.4966 1.3587 1.3627 1.3957 1.3984 1.4312 1.4269 1.3381 1.3190 1.4124 1.3539 1.3262 1.3381 1.3792 1.3453 1.4345 1.4380 1.6799 1.5376 1.4836 1.3873 2.7275 1.9410 3.2632 3.9093 15.3911 15.8111 5.5928 5.3675 5.3760 5.3761 5.3891 5.3895 5.4337 5.5775 5.6557 5.7656 6.0574 6.0831 6.0849 6.1185 6.1240 6.1272 6.1250 6.1391 6.1465 6.1392 6.2004 6.2325 6.3420 6.3500 6.9599 7.0625 0.8334 0.0796 0.1302 0.0774 0.2231 0.2572 2.7465 3.0993 0.9804 8.3480 0.2237 0.3220 0.0778 1.4179 0.7801 1.9861 0.6763 0.2451 0.0469 0.0809 1.5999 3.3297 0.6931 5.3446 2.9047 6.2908 1.0639 0.0395 2.2322 0.3468 26.8039 4.3230 1.6407 1.8931 0.0945 0.0095 19.5129 16.0492 7.1282 3.9503 9.8232 17.2142 3.1095 9.7620 63.2472 6.5664 1.1630 62.2694 32.4157 41.6537 10.3814 7.3683 5.1372 7.8755 10.2349 11.5320 1.1948 11.6555 1.7549 97.4362 63.5773 6.8269 5.7527 147.8104 12.0038 4.0715 0.8571 0.6728 21.1302 11.7714 18.9880 32.8913 14.1710 5.2969 12.5767 25.8874 97.7877 33.6628 8.9847 37.6980 4.4138 0.9313 4.6220 16.0842 12.6241 0.9867 23.5185 11.2820 32.8507 17.9885 10.8511 58.6113 46.2590 34.7832 131.0047 8.2628 3.6713 2.8272 43.2370 5.7905 51.4577 113.1767 190.4202 26.0054 16.6259 28.4478 24.5415 367.8876 1.4448 138.6010 369.5933 24.1100 25.7743 82.8857 44.8919 57.7468 41.6400 34.8585 39.0164 59.0691 34.4165 26.6821 10.7892 36.3174 71.1958 15.4369 7.5398 62.5447 40.4986 77.0397 26.2382 43.9929 16.2209 9.1782 14.1890 12.1831 65.9431 120.3561 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 -0.09 -0.03 0.01 -0.04 -0.01 0.03 -0.08 -0.03 0.03 -0.07 -0.03 0.04 -0.05 -0.03 0.01 -0.02 0.06 -0.05 0.11 0.02 -0.04 0.10 -0.04 0.01 0.06 -0.04 -0.02 0.05 -0.02 0.03 -0.06 -0.02 0.02 -0.05 -0.01 0.03 -0.07 -0.03 0.02 -0.05 0.14 -0.07 0.08 0.03 -0.09 0.23 0.10 -0.05 0.07 0.00 -0.04 0.18 -0.01 0.03 -0.07 -0.02 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