Gaussian 09 GINC-KIMIK2030 CBGUSER 000266646 EM64L-G09RevD.01 3-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 305.63179999999977 0 1 AuxInfo=1/0/N:22,18,13,20,16,9,8,17,12,11,19,10,14,15,21,1,6,7,5,2,3,4/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:40ClOO1O1NNNCCC3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10;s5;s2s11;s3s7s10;s11;s14;s12;s1s16;s17s19;s4s6s7;s17;s8;s8;s9;s9;s13;s13;s13;s16;s6;s18;s18;s18;s7;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-331.inp" -scrdir="/scratch/" chk=000266646.chk nprocshared=4 mem=7GB #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 000266646 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 16 16 17 17 18 18 18 19 20 22 22 22 19 14 40 15 21 8 9 13 12 21 31 15 21 35 10 23 24 11 25 26 12 15 14 16 18 27 28 29 17 19 30 20 22 32 33 34 20 36 37 38 39 1.7293 1.3622 1.0147 1.2128 1.2133 1.5001 1.5015 1.4894 1.4082 1.4328 1.0245 1.4449 1.4062 1.0316 1.5069 1.1176 1.1133 1.5066 1.118 1.1123 1.3651 1.4649 1.4089 1.4047 1.4906 1.1012 1.1056 1.0991 1.4259 1.3895 1.0893 1.3927 1.4903 1.1054 1.1017 1.102 1.4008 1.0902 1.097 1.1 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 9 12 12 21 15 15 21 5 5 5 10 10 23 5 5 5 11 11 25 8 8 12 9 9 14 6 6 10 5 5 5 27 27 28 2 2 11 3 3 7 11 11 19 14 14 20 12 12 12 32 32 33 1 1 16 17 17 19 4 4 6 17 17 17 37 37 38 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 40 9 13 13 21 31 31 21 35 35 10 23 24 23 24 24 11 25 26 25 26 26 12 15 15 14 16 16 10 18 18 27 28 29 28 29 29 11 17 17 7 10 10 19 30 30 20 22 22 32 33 34 33 34 34 16 20 20 19 36 36 6 7 7 37 38 39 38 39 39 113.0779 111.1483 111.7102 111.7474 123.08 120.3971 116.5184 124.7424 117.9628 117.2909 108.3426 109.1737 113.3428 108.4393 110.9231 106.5007 109.9396 108.1455 112.9499 108.6219 110.6504 106.3568 123.6499 114.5017 121.8191 121.871 119.3885 118.7239 120.0133 114.8721 125.1126 109.0473 108.7031 114.8699 106.9959 108.9988 107.9403 124.2249 114.2609 121.5104 116.2085 128.6633 115.1206 119.344 120.3217 120.3338 118.6121 120.1372 121.2488 111.7885 112.2868 112.0279 106.4802 106.3866 107.4984 118.9533 118.6211 122.4256 119.3773 120.4388 120.1839 120.1665 124.6226 115.2103 112.2467 110.918 111.4919 107.8377 107.4839 106.6009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 21 21 31 31 12 12 31 31 21 21 35 35 15 15 35 35 5 5 23 23 24 24 5 5 25 25 26 26 8 8 15 15 8 8 12 12 9 9 16 16 9 9 14 14 6 6 6 10 10 10 2 2 11 11 11 11 30 30 14 14 22 22 14 14 14 20 20 20 1 1 16 16 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 14 14 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 21 21 21 21 15 15 15 15 21 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 20 20 11 17 10 23 24 10 23 24 11 25 26 11 25 26 27 28 29 27 28 29 10 18 10 18 4 7 4 7 3 10 3 10 4 6 4 6 12 15 12 15 12 15 14 16 14 16 14 16 6 18 6 18 3 7 3 7 2 17 2 17 19 30 19 30 32 33 34 32 33 34 20 22 20 22 1 20 1 20 19 36 19 36 37 38 39 37 38 39 17 36 17 36 8.6401 -172.0602 -153.5776 -35.6675 82.8597 80.8576 -161.2323 -42.7051 167.4917 49.0441 -68.3821 -66.9642 174.5881 57.1619 -59.3981 -175.7164 63.2615 175.3683 59.05 -61.9721 -1.5134 178.9701 179.2875 -0.2291 -179.2046 1.0698 0.0234 -179.7022 179.0118 -0.0757 -1.7196 179.1928 -179.9869 -0.2752 0.7401 -179.5482 -108.2076 69.8519 133.4147 -48.5258 16.7988 -165.1418 -55.0747 126.4265 63.0789 -115.4199 179.4751 0.9763 179.0233 -1.5129 1.1014 -179.4348 2.6143 -178.4341 -179.2867 -0.3352 1.7404 -177.5106 -179.7511 0.9978 177.8548 -1.8871 -0.6915 179.5666 178.1854 58.5808 -62.5083 -1.3028 -120.9075 118.0034 -179.9349 -0.4346 -0.6142 178.8862 -179.9873 0.0202 -0.2455 179.7621 -0.072 179.968 -179.5666 0.4734 138.4545 -100.838 17.7963 -42.0586 78.6489 -162.7168 -179.6228 0.3373 0.3697 -179.6702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12623 LenP2D= 39719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.40D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00261 0.00481 0.00568 0.00696 0.00885 0.01229 0.01249 0.01340 0.01407 0.01425 0.01485 0.01550 0.01568 0.01666 0.01831 0.01979 0.01998 0.02112 0.02126 0.02136 0.02169 0.02201 0.02269 0.04249 0.04434 0.05100 0.05666 0.06452 0.06669 0.07052 0.07162 0.07222 0.07327 0.07381 0.07437 0.09479 0.09688 0.10044 0.13152 0.15182 0.15420 0.15703 0.15922 0.15988 0.16000 0.16003 0.16008 0.16011 0.16029 0.16055 0.16102 0.16237 0.16767 0.18819 0.19484 0.19787 0.20399 0.22592 0.23372 0.23451 0.23738 0.24093 0.24459 0.24787 0.24966 0.25026 0.25207 0.25493 0.25847 0.27936 0.29085 0.29354 0.30713 0.31784 0.31888 0.32017 0.32445 0.32558 0.32722 0.33070 0.33207 0.33257 0.33457 0.33481 0.33494 0.33543 0.33634 0.33783 0.33877 0.34074 0.34242 0.34491 0.34815 0.34968 0.36166 0.36920 0.39237 0.39663 0.40632 0.41622 0.42577 0.42777 0.43264 0.43711 0.43918 0.44959 0.46376 0.47341 0.54372 0.61568 0.82404 0.89787 0.98329 RFO step: Lambda=-2.83227009D-07. 1 2 0.00149440 0.00000072 0.00000040 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.46374 2.62754 1.97163 2.38964 2.37751 2.83092 2.84339 2.80763 2.64946 2.66487 1.93215 2.69026 2.64394 1.93692 2.85814 2.08760 2.10235 2.87555 2.09441 2.10424 2.61599 2.79358 2.69891 2.67151 2.85716 2.08384 2.08259 2.10581 2.69384 2.65379 2.06942 2.67166 2.85869 2.07482 2.09072 2.09100 2.66254 2.06836 2.08474 2.08905 2.08920 1.86212 1.95347 1.96691 1.95932 2.19026 2.09467 1.99824 2.21698 2.03486 2.03128 1.95963 1.86073 1.93224 1.87460 1.94950 1.88228 1.94851 1.85149 1.94588 1.90966 1.92579 1.87953 2.19367 2.00452 2.08475 2.08578 2.10946 2.08628 2.09035 1.98814 2.20468 1.91294 1.90820 1.95576 1.88992 1.90444 1.89134 2.10888 2.06253 2.11177 2.09340 2.17566 2.01406 2.07724 2.10219 2.10369 2.06784 2.08589 2.12945 1.95230 1.93064 1.93237 1.88562 1.88151 1.87884 2.07657 2.07879 2.12783 2.09514 2.09012 2.09792 2.14068 2.17325 1.96925 1.94437 1.93359 1.93433 1.89854 1.90040 1.84973 0.18272 -2.95817 -2.78224 -0.73390 1.30893 1.27287 -2.96198 -0.91915 2.89112 0.81216 -1.22917 -1.15993 3.04429 1.00296 -1.04486 -3.11390 1.07209 3.01333 0.94429 -1.15291 -0.00648 3.13925 -3.14030 0.00543 -3.12806 0.01643 0.00613 -3.13256 3.09770 -0.03213 -0.03067 3.12268 -3.13402 0.00461 -0.00562 3.13301 -1.78045 1.38516 2.46268 -0.65490 0.40212 -2.71546 -0.68610 2.51776 1.35801 -1.72132 -2.86027 0.34359 -3.14036 -0.00347 -0.02380 3.11309 0.03067 -3.12331 -3.08852 0.04068 0.08824 -3.05408 -3.11478 0.02608 3.05841 -0.07165 -0.02090 3.13223 -3.11948 1.06075 -1.02056 0.02658 -2.07638 2.12550 3.12771 -0.01491 -0.01318 3.12739 -3.13975 0.00347 -0.00971 3.13351 -0.00447 -3.14045 3.13817 0.00219 3.11742 -1.04973 0.99850 -0.02524 2.09080 -2.14415 -3.13051 0.00544 0.00945 -3.13778 -0.00008 -0.00006 0.00010 0.00012 0.00006 -0.00004 0.00009 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00004 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00010 0.00008 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00008 0.00003 0.00000 0.00004 0.00003 -0.00002 0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00004 0.00000 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00011 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00006 0.00010 -0.00012 0.00012 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00011 0.00012 -0.00008 0.00009 -0.00001 0.00001 -0.00002 -0.00004 0.00004 -0.00005 0.00003 0.00003 0.00003 -0.00004 0.00000 0.00000 -0.00001 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-0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00008 0.00010 -0.00334 -0.00348 -0.00340 -0.00340 -0.00354 -0.00347 0.00000 -0.00003 0.00000 -0.00002 -0.00034 -0.00023 0.00025 0.00008 0.00009 0.00004 0.00039 -0.00002 -0.00018 0.00002 0.00000 -0.00001 -0.00015 0.00001 0.00002 -0.00003 -0.00009 -0.00017 -0.00004 -0.00008 0.00013 -0.00009 0.00003 -0.00004 0.00012 0.00002 -0.00002 -0.00003 -0.00016 0.00005 0.00002 -0.00009 -0.00005 -0.00004 0.00002 -0.00001 0.00009 0.00002 -0.00005 0.00004 0.00000 -0.00004 -0.00011 -0.00050 0.00006 -0.00002 0.00003 0.00000 0.00000 -0.00014 0.00015 -0.00028 0.00011 -0.00018 0.00031 0.00004 0.00004 -0.00019 -0.00051 -0.00005 0.00017 0.00020 0.00038 0.00015 0.00001 -0.00015 -0.00025 0.00022 0.00003 0.00009 -0.00002 -0.00007 -0.00033 0.00001 0.00002 0.00014 0.00001 0.00015 0.00009 -0.00008 -0.00001 -0.00017 0.00009 0.00008 0.00001 -0.00014 0.00013 0.00001 -0.00023 0.00022 0.00001 -0.00025 0.00015 0.00004 0.00009 -0.00003 0.00014 -0.00002 -0.00012 0.00008 -0.00005 -0.00004 -0.00006 0.00006 0.00000 -0.00010 0.00002 0.00009 0.00012 0.00011 -0.00024 0.00109 0.00137 -0.00008 0.00020 0.00022 0.00035 0.00063 0.00065 0.00025 0.00046 0.00033 -0.00047 -0.00026 -0.00039 0.00010 0.00011 -0.00010 0.00062 0.00063 0.00042 0.00014 0.00031 0.00029 0.00046 -0.00013 0.00028 -0.00027 0.00014 0.00064 0.00052 0.00017 0.00004 -0.00021 -0.00063 0.00026 -0.00016 0.00066 0.00040 0.00049 0.00023 0.00023 -0.00003 -0.00112 -0.00114 -0.00176 -0.00177 -0.00107 -0.00108 -0.00054 -0.00073 -0.00027 -0.00046 0.00008 0.00021 -0.00016 -0.00003 0.00015 -0.00013 0.00018 -0.00010 0.00007 0.00031 0.00007 0.00030 0.00008 0.00019 0.00029 0.00025 0.00037 0.00047 -0.00027 0.00001 0.00000 0.00028 -0.00006 0.00008 -0.00030 -0.00016 0.00014 -0.00004 -0.00014 -0.00032 0.00444 0.00454 0.00431 0.00473 0.00483 0.00460 -0.00004 0.00014 -0.00019 0.00000 -0.00034 -0.00020 0.00036 0.00010 0.00010 0.00004 0.00042 -0.00001 -0.00017 0.00002 0.00000 -0.00002 -0.00015 0.00001 0.00001 -0.00003 -0.00012 -0.00017 -0.00004 -0.00009 0.00012 -0.00010 0.00006 -0.00005 0.00012 0.00003 -0.00003 -0.00004 -0.00013 0.00005 0.00001 -0.00007 -0.00003 -0.00004 0.00001 -0.00001 0.00006 0.00002 -0.00004 0.00006 -0.00004 0.00002 -0.00001 -0.00062 0.00018 -0.00003 0.00003 -0.00001 -0.00002 -0.00014 0.00016 -0.00039 0.00023 -0.00026 0.00039 0.00003 0.00005 -0.00021 -0.00055 -0.00001 0.00013 0.00022 0.00041 0.00018 -0.00003 -0.00015 -0.00026 0.00021 0.00004 0.00008 -0.00002 -0.00006 -0.00033 0.00006 0.00001 0.00013 -0.00002 0.00016 0.00004 -0.00001 -0.00003 -0.00014 0.00005 0.00009 0.00001 -0.00014 0.00013 0.00001 -0.00018 0.00017 0.00000 -0.00025 0.00015 0.00004 0.00009 -0.00004 0.00014 -0.00003 -0.00012 0.00009 -0.00004 -0.00005 -0.00008 0.00006 0.00001 -0.00008 0.00002 0.00004 0.00000 0.00018 -0.00015 0.00123 0.00150 0.00009 0.00050 0.00055 0.00036 0.00077 0.00082 -0.00018 0.00011 -0.00005 -0.00088 -0.00058 -0.00075 0.00019 0.00019 -0.00006 0.00056 0.00056 0.00031 0.00004 0.00010 0.00031 0.00038 -0.00033 0.00054 -0.00059 0.00027 0.00089 0.00048 0.00042 0.00001 0.00008 -0.00081 0.00054 -0.00034 0.00105 0.00084 0.00074 0.00053 0.00042 0.00021 -0.00089 -0.00086 -0.00161 -0.00158 -0.00090 -0.00087 -0.00063 -0.00071 -0.00041 -0.00049 -0.00006 0.00038 -0.00026 0.00018 0.00021 -0.00006 0.00019 -0.00009 0.00002 0.00026 0.00006 0.00030 -0.00001 0.00011 0.00022 0.00006 0.00019 0.00029 -0.00029 -0.00007 -0.00003 0.00019 -0.00007 0.00007 -0.00031 -0.00017 0.00016 0.00000 -0.00007 -0.00022 0.00110 0.00106 0.00091 0.00133 0.00128 0.00113 -0.00005 0.00011 -0.00019 -0.00003 3.46340 2.62735 1.97199 2.38975 2.37761 2.83096 2.84382 2.80763 2.64929 2.66489 1.93215 2.69023 2.64379 1.93693 2.85814 2.08758 2.10223 2.87538 2.09437 2.10415 2.61612 2.79349 2.69896 2.67146 2.85728 2.08387 2.08256 2.10577 2.69371 2.65384 2.06943 2.67158 2.85865 2.07477 2.09073 2.09099 2.66260 2.06838 2.08470 2.08911 2.08916 1.86214 1.95347 1.96629 1.95950 2.19023 2.09470 1.99823 2.21696 2.03472 2.03144 1.95924 1.86097 1.93198 1.87500 1.94953 1.88232 1.94830 1.85094 1.94587 1.90979 1.92601 1.87994 2.19385 2.00449 2.08460 2.08552 2.10968 2.08632 2.09043 1.98812 2.20463 1.91261 1.90827 1.95577 1.89005 1.90442 1.89151 2.10892 2.06253 2.11174 2.09326 2.17571 2.01416 2.07725 2.10205 2.10382 2.06785 2.08571 2.12963 1.95230 1.93039 1.93253 1.88566 1.88161 1.87880 2.07671 2.07876 2.12771 2.09522 2.09007 2.09787 2.14060 2.17331 1.96927 1.94428 1.93362 1.93436 1.89854 1.90058 1.84958 0.18395 -2.95667 -2.78214 -0.73340 1.30948 1.27323 -2.96121 -0.91833 2.89094 0.81227 -1.22923 -1.16081 3.04370 1.00221 -1.04467 -3.11371 1.07203 3.01389 0.94485 -1.15260 -0.00645 3.13936 -3.13999 0.00582 -3.12839 0.01697 0.00554 -3.13228 3.09859 -0.03165 -0.03025 3.12269 -3.13394 0.00380 -0.00508 3.13266 -1.77941 1.38599 2.46342 -0.65437 0.40254 -2.71525 -0.68699 2.51689 1.35640 -1.72290 -2.86116 0.34272 -3.14099 -0.00418 -0.02421 3.11261 0.03061 -3.12294 -3.08878 0.04086 0.08845 -3.05415 -3.11460 0.02599 3.05844 -0.07138 -0.02084 3.13253 -3.11949 1.06087 -1.02034 0.02664 -2.07619 2.12579 3.12741 -0.01498 -0.01320 3.12759 -3.13982 0.00354 -0.01002 3.13334 -0.00431 -3.14045 3.13811 0.00197 3.11852 -1.04868 0.99941 -0.02391 2.09208 -2.14302 -3.13056 0.00556 0.00927 -3.13781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000026 0.005974 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.196545e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 16 16 17 17 18 18 18 19 20 22 22 22 19 14 40 15 21 8 9 13 12 21 31 15 21 35 10 23 24 11 25 26 12 15 14 16 18 27 28 29 17 19 30 20 22 32 33 34 20 36 37 38 39 1.8329 1.3904 1.0433 1.2645 1.2581 1.4981 1.5047 1.4857 1.402 1.4102 1.0225 1.4236 1.3991 1.025 1.5125 1.1047 1.1125 1.5217 1.1083 1.1135 1.3843 1.4783 1.4282 1.4137 1.5119 1.1027 1.1021 1.1143 1.4255 1.4043 1.0951 1.4138 1.5128 1.0979 1.1064 1.1065 1.409 1.0945 1.1032 1.1055 1.1056 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 8 8 9 12 12 21 15 15 21 5 5 5 10 10 23 5 5 5 11 11 25 8 8 12 9 9 14 6 6 10 5 5 5 27 27 28 2 2 11 3 3 7 11 11 19 14 14 20 12 12 12 32 32 33 1 1 16 17 17 19 4 4 6 17 17 17 37 37 38 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 40 9 13 13 21 31 31 21 35 35 10 23 24 23 24 24 11 25 26 25 26 26 12 15 15 14 16 16 10 18 18 27 28 29 28 29 29 11 17 17 7 10 10 19 30 30 20 22 22 32 33 34 33 34 34 16 20 20 19 36 36 6 7 7 37 38 39 38 39 39 106.6918 111.9258 112.6954 112.2606 125.4926 120.0156 114.4905 127.0234 116.5888 116.3839 112.2784 106.6121 110.7095 107.4068 111.6983 107.8465 111.6415 106.0824 111.4907 109.4155 110.3396 107.6889 125.6882 114.8505 119.4473 119.5064 120.8634 119.5348 119.7682 113.9123 126.3191 109.6035 109.3321 112.0567 108.2844 109.1165 108.3661 120.8301 118.1744 120.9954 119.9429 124.656 115.3974 119.0172 120.4467 120.5327 118.4785 119.5127 122.0088 111.8583 110.6175 110.7169 108.0383 107.8027 107.6496 118.9786 119.1056 121.9157 120.0425 119.7548 120.2019 122.6517 124.5183 112.8298 111.404 110.7868 110.8289 108.7782 108.8852 105.9816 -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 = -0.0001|-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 = -0.0001|-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 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 40 40 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 21 21 31 31 12 12 31 31 21 21 35 35 15 15 35 35 5 5 23 23 24 24 5 5 25 25 26 26 8 8 15 15 8 8 12 12 9 9 16 16 9 9 14 14 6 6 6 10 10 10 2 2 11 11 11 11 30 30 14 14 22 22 14 14 14 20 20 20 1 1 16 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 14 14 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 21 21 21 21 15 15 15 15 21 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 20 11 17 10 23 24 10 23 24 11 25 26 11 25 26 27 28 29 27 28 29 10 18 10 18 4 7 4 7 3 10 3 10 4 6 4 6 12 15 12 15 12 15 14 16 14 16 14 16 6 18 6 18 3 7 3 7 2 17 2 17 19 30 19 30 32 33 34 32 33 34 20 22 20 22 1 20 1 20 19 36 19 36 37 38 39 37 38 39 17 36 17 10.4689 -169.4904 -159.4104 -42.0494 74.9963 72.93 -169.709 -52.6634 165.6491 46.5332 -70.4264 -66.4591 174.4249 57.4653 -59.8659 -178.4132 61.426 172.6511 54.1038 -66.057 -0.3714 179.866 -179.926 0.3114 -179.2247 0.9416 0.3515 -179.4823 177.4853 -1.8408 -1.7575 178.9164 -179.5662 0.2639 -0.3221 179.508 -102.0125 79.3636 141.101 -37.5229 23.0395 -155.5844 -39.3107 144.2568 77.8084 -98.6242 -163.8812 19.6863 -179.9296 -0.1989 -1.3635 178.3671 1.7573 -178.9526 -176.9592 2.3309 5.0557 -174.9862 -178.4639 1.4942 175.234 -4.105 -1.1975 179.4635 -178.7329 60.7767 -58.4736 1.5228 -118.9676 121.7821 179.2043 -0.8544 -0.7549 179.1864 -179.8945 0.1987 -0.5561 179.5372 -0.2562 -179.9345 179.8041 0.1257 178.615 -60.1453 57.21 -1.4459 119.7939 -122.8508 -179.3651 0.3118 0.5415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.07414 0.24865 0.16088 1.17422 0.81394 0.74339 0.40082 0.89682 0.88033 0.86832 -0.02407 -0.03712 0.14097 1.17427 0.81395 0.74574 0.36274 0.89940 0.89986 0.83040 -0.08011 -0.25750 0.20315 1.17444 0.81395 0.76583 0.33410 0.84222 0.88629 0.81990 0.02734 -0.06074 0.12885 1.17426 0.81429 0.73269 0.70450 0.96073 0.91298 0.81333 0.22828 0.18663 0.10808 1.17437 0.81376 0.76684 0.36737 0.83216 0.89586 0.83239 0.07597 0.11510 0.17951 1.17450 0.81388 0.79309 0.20794 0.80780 0.91275 0.79088 0.06289 0.12858 0.12696 1.17432 0.81398 0.74694 0.52975 0.89715 0.93661 0.80864 0.08629 0.23819 0.22110 1.17433 0.81392 0.75531 0.37393 0.89947 0.91134 0.79609 -0.15870 -0.09462 0.17251 1.17413 0.81430 0.72217 0.71439 0.94759 0.87829 0.93335 0.24028 0.14970 0.21645 1.17433 0.81397 0.74751 0.61300 0.82963 0.91073 0.86983 -0.00405 -0.01822 0.21941 1.17433 0.81397 0.74786 0.54038 0.92573 0.90338 0.81066 0.17336 0.04366 0.23005 1.17441 0.81439 0.79219 0.12719 0.85518 0.85093 0.81714 0.11408 0.16759 0.15443 1.17414 0.81431 0.72197 0.72511 0.95575 0.87529 0.92384 0.26772 0.15387 0.21550 0.50654 0.25370 0.51509 0.29494 0.50880 0.24533 0.51480 0.27529 0.51535 0.25252 0.50927 0.22531 0.51532 0.28619 0.51624 0.22405 0.48629 0.16974 0.50780 0.24227 0.50665 0.23827 0.50643 0.23777 0.47769 0.16016 0.51496 0.22547 0.51265 0.26875 0.50928 0.25670 0.50479 0.22396 0.44951 0.11628 -4.4828 5.2363 -0.8521 6.9455 -154.0813 -130.1989 -137.3829 -25.2133 1.5464 0.4327 -13.5269 10.3554 3.1715 -25.2133 1.5464 0.4327 -184.5650 -18.3215 -13.7243 -47.1204 41.7521 1.2265 -51.9783 0.8913 -1.0156 37.1481 -11574.7328 -1980.3964 -626.4666 -1092.0920 86.2810 -253.3626 36.7211 156.1840 58.2121 -2109.8796 -1862.8161 -457.7939 -83.9305 13.8491 -105.2979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.63179999999977 AuxInfo=1/0/N:22,18,13,20,16,9,8,17,12,11,19,10,14,15,21,1,6,7,5,2,3,4/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:40ClOO1O1NNNCCC3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10;s5;s2s11;s3s7s10;s11;s14;s12;s1s16;s17s19;s4s6s7;s17;s8;s8;s9;s9;s13;s13;s13;s16;s6;s18;s18;s18;s7;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.022067 0.000000 8.895748 3.474865 0.000000 12.597564 6.874723 4.680849 0.000000 6.506132 2.621182 3.304538 6.376934 0.000000 11.080219 5.929551 4.070367 2.342216 4.668076 0.000000 10.618695 4.887674 2.328713 2.352734 4.474001 2.340338 0.000000 7.796171 3.766466 2.852645 5.675551 1.498058 3.841632 3.806532 0.000000 5.345447 2.895309 4.091525 7.773556 1.504659 6.103614 5.724039 2.488280 0.000000 8.996338 4.138272 2.431148 4.166261 2.499930 2.410250 2.453023 1.512461 3.807733 0.000000 4.114964 2.451226 4.875695 8.578599 2.503655 7.091583 6.541411 3.825208 1.521674 4.931110 0.000000 9.933019 5.207551 3.649943 3.642915 3.489259 1.402034 2.771082 2.578130 4.879775 1.384324 5.979507 0.000000 6.553423 3.270714 4.482020 6.596796 1.485736 4.725925 5.093576 2.483766 2.482968 3.115399 3.040985 3.580267 0.000000 4.631982 1.390436 4.581449 8.155301 2.922221 6.991258 6.154965 4.285622 2.548723 5.030496 1.428199 6.091347 3.417895 0.000000 9.384888 3.916847 1.264545 3.679601 3.214574 2.808227 1.423624 2.520351 4.363854 1.478300 5.277490 2.472626 4.088241 5.058240 0.000000 2.797483 3.731880 6.244945 9.958063 3.746182 8.383316 7.943466 5.004663 2.553654 6.225214 1.413703 7.210264 4.026931 2.455382 6.662658 0.000000 4.127013 2.416018 5.776298 9.222131 4.321342 8.219923 7.299267 5.707155 3.866457 6.386898 2.483696 7.403083 4.613132 1.425521 6.312645 2.859378 0.000000 10.071836 6.087333 5.005484 4.777079 3.979729 2.443387 4.272196 3.162170 5.248051 2.584887 6.391299 1.511944 3.654756 6.736978 3.913566 7.442670 8.041109 0.000000 1.832931 4.189300 7.138324 10.820942 4.880086 9.402228 8.830699 6.231877 3.831429 7.332864 2.428316 8.316721 5.045535 2.799095 7.628307 1.404326 2.445083 8.609932 0.000000 2.803063 3.699876 6.956363 10.511316 5.125606 9.347995 8.568714 6.538571 4.354303 7.417785 2.835238 8.416786 5.303898 2.439848 7.496469 2.459547 1.413780 8.887791 1.408954 0.000000 11.467884 5.866389 3.645305 1.258126 5.158849 1.410189 1.399111 4.417468 6.547298 2.908595 7.416523 2.500034 5.452102 7.094316 2.526443 8.787734 8.241684 3.798954 9.708451 9.486358 0.000000 5.358181 2.828753 6.049863 9.141491 5.242931 8.496926 7.361245 6.543331 5.083394 6.932453 3.860185 7.901230 5.508425 2.538728 6.604506 4.371863 1.512752 8.700519 3.846342 2.560160 8.309834 0.000000 7.851678 3.910589 2.497782 6.056787 2.100196 4.476522 3.978131 1.104712 2.553155 2.123111 3.922169 3.353412 3.398999 4.401633 2.596133 5.076960 5.808907 4.079590 6.304007 6.622967 4.821887 6.649547 0.000000 8.017520 4.700392 3.892536 6.222774 2.158840 4.145652 4.607016 1.112514 2.880618 2.183902 4.313197 2.766576 2.703028 5.023232 3.445335 5.290813 6.429450 2.807694 6.608032 7.103543 4.985269 7.392507 1.792032 0.000000 5.815913 3.143323 3.655586 7.786780 2.101496 6.273433 5.589947 2.578973 1.108313 3.874635 2.159880 5.107770 3.402611 2.969028 4.178515 3.128183 4.252065 5.658043 4.330286 4.792143 6.565955 5.373390 2.155789 3.092880 0.000000 5.295390 3.958189 4.968038 8.412494 2.175206 6.539447 6.470273 2.854940 1.113515 4.307621 2.175616 5.210870 2.749450 3.457136 5.111911 2.667289 4.652535 5.280603 4.063650 4.878493 7.165804 5.981269 2.992686 2.808443 1.793947 0.000000 7.516576 3.582108 4.399461 5.729832 2.126680 3.901972 4.502024 2.733246 3.430976 2.787372 3.973794 2.937112 1.102721 4.059284 3.752808 5.041899 5.197052 3.081057 5.962807 6.045296 4.658271 5.846536 3.756460 3.023820 4.216841 3.787308 0.000000 5.771952 3.002954 5.071002 7.316874 2.122741 5.614287 5.805498 3.429697 2.679840 4.066521 2.637917 4.576221 1.102060 2.865128 4.833460 3.469255 3.841745 4.681387 4.274874 4.445863 6.227326 4.759531 4.209292 3.727534 3.702999 3.011026 1.786916 0.000000 6.689626 4.294075 5.258346 7.194420 2.166249 5.110698 5.814780 2.787947 2.821364 3.595128 3.551915 3.853693 1.114347 4.246092 4.797702 4.266167 5.408589 3.502432 5.390394 5.889482 6.040971 6.440501 3.718745 2.539604 3.767504 2.628635 1.806270 1.797278 0.000000 2.924214 4.628625 6.755715 10.448260 4.085958 8.711334 8.449764 5.161365 2.774120 6.517738 2.183292 7.446322 4.326225 3.453204 7.116068 1.095088 3.954395 7.509265 2.175754 3.449062 9.238820 5.466936 5.214666 5.231090 3.318845 2.439231 5.410783 3.924943 4.290762 0.000000 11.823511 6.813886 5.091639 2.516142 5.483847 1.022450 3.252344 4.677992 6.931524 3.334617 7.915129 2.108385 5.342399 7.841547 3.830321 9.163759 9.044987 2.574745 10.182841 10.147546 2.056563 9.310913 5.377838 4.819905 7.172732 7.282683 4.445186 6.219408 5.608835 9.454817 0.000000 9.276622 5.858275 5.120094 5.727594 3.478380 3.389370 4.875565 2.743357 4.556718 2.742473 5.753504 2.174296 3.121492 6.301821 4.209132 6.685023 7.622488 1.097946 7.910866 8.334232 4.653585 8.449267 3.687703 2.094532 5.034685 4.413716 2.860631 4.171426 2.713908 6.638770 3.652184 0.000000 11.018356 7.087767 5.622225 4.935139 4.924577 2.742098 4.727088 3.904554 6.110926 3.292615 7.348818 2.165191 4.708553 7.752092 4.513905 8.376285 9.084077 1.106361 9.591921 9.920727 4.095856 9.753353 4.667585 3.419892 6.418194 6.064497 4.185356 5.753241 4.457182 8.366680 2.623419 1.783762 0.000000 10.246021 6.330306 5.668422 4.910702 4.435659 2.726866 4.731628 3.931948 5.759033 3.308704 6.722469 2.166558 3.765644 6.969889 4.539007 7.734336 8.176232 1.106509 8.806496 9.017805 4.082656 8.759193 4.941641 3.653611 6.315778 5.805744 2.999540 4.651325 3.625981 7.853213 2.592437 1.781216 1.786264 0.000000 11.032615 5.150244 2.520132 2.570269 5.172466 3.269169 1.024976 4.608269 6.315606 3.376901 7.013854 3.796030 5.886435 6.479433 2.093679 8.425636 7.517752 5.296371 9.220362 8.840832 2.069451 7.412943 4.620843 5.485407 6.079344 7.149237 5.333252 6.501397 6.683806 9.004112 4.095525 5.890067 5.725272 5.730607 0.000000 2.925526 4.586859 7.893632 11.370042 6.191985 10.304272 9.472517 7.613148 5.448423 8.442809 3.929660 9.424022 6.306832 3.436067 8.459946 3.445528 2.175478 9.905495 2.175934 1.094528 10.392334 2.778786 7.693915 8.190637 5.858734 5.952221 6.996366 5.390894 6.894501 4.344402 11.091811 9.373247 10.953016 9.984390 9.687257 0.000000 5.296842 3.919678 7.135265 10.168293 6.260163 9.560550 8.438088 7.598362 5.995471 8.023143 4.655710 8.970914 6.441970 3.463141 7.705661 4.897583 2.173372 9.725959 4.074782 2.670402 9.370531 1.103199 7.700631 8.411821 6.301870 6.819871 6.804872 5.604744 7.320406 5.972039 10.352806 9.449867 10.791073 9.740493 8.460128 2.429195 0.000000 6.032199 2.815313 5.587055 8.866332 5.386519 8.414743 7.006935 6.529885 5.248906 6.836563 4.199467 7.895111 5.900896 2.851090 6.292795 4.867451 2.167367 8.848557 4.481675 3.283713 8.071119 1.105478 6.488533 7.471065 5.321233 6.241121 6.196110 5.314774 6.884250 5.941935 9.284480 8.658436 9.856152 9.002150 6.929068 3.540877 1.795633 0.000000 6.047602 2.765146 5.927497 8.494046 5.128097 7.920875 6.910142 6.410787 5.271625 6.607360 4.193750 7.434855 5.193537 2.832040 6.301232 4.868571 2.167956 8.227613 4.492743 3.301387 7.732640 1.105556 6.666896 7.265850 5.677949 6.179256 5.344397 4.443347 6.181043 5.944150 8.671792 8.076347 9.296206 8.176137 6.985505 3.568841 1.796896 1.765597 0.000000 6.411479 1.043340 2.854296 6.258994 1.672310 5.085779 4.231777 2.733931 2.309323 3.149923 2.441038 4.251682 2.529336 1.963471 3.125338 3.843738 3.260672 5.113062 4.607606 4.397698 5.159660 3.851188 2.972861 3.683837 2.591299 3.352400 2.836069 2.594529 3.535355 4.558811 5.981713 4.867754 6.091337 5.440709 4.656388 5.374477 4.931776 3.847761 3.717978 0.000000 0.6040143 0.1058266 0.0966975 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= 246 246 247 247 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12533 LenP2D= 39443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.92D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 245 245 245 245 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1430.60078785661 -1430.38187252603 0.218915330575 -1430.90380480808 -0.521932282049 -1430.97132143369 -0.067516625606 -1431.06901727896 -0.097695845272 -1431.08654134770 -0.017524068742 -1431.08849996771 -0.001958620007 -1431.08867067403 -0.000170706327 -1431.08869628589 -0.000025611858 -1431.08858470108 0.000111584815 -1431.08858305687 0.000001644209 -1431.08858529905 -0.000002242183 -1431.08858526036 0.000000038695 -1431.08858532423 -0.000000063871 -1431.08858532882 -0.000000004592 -1431.08858532900 -0.000000000185 -1431.08858532902 -0.000000000012 -1431.08858532899 0.000000000030 -1431.08858533 18 1.426016874872e+03 -7.195552009250e+03 2.420209254167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76366099e+00 2.06010210e+00 -3.35244564e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039437744 0.025845505 -0.010140388 -0.034492670 -0.004369635 0.012183513 0.062231261 -0.024832951 0.045732497 -0.048812923 -0.041632781 -0.021529604 0.000627329 0.014242114 0.010795439 0.016655526 -0.003976164 0.010435519 -0.003444319 0.018599131 -0.007825699 0.000874813 -0.005518448 0.004989485 -0.003497946 -0.009181534 0.005009075 0.012738233 0.001843565 0.009514981 0.001611473 0.010089501 0.002186001 -0.018662161 -0.006691543 -0.007571402 0.002341183 -0.018704750 -0.002771394 0.014276753 -0.003777610 -0.005895982 -0.061652577 0.008126600 -0.041288080 -0.003243126 0.001175027 0.001642664 -0.006737340 0.004237874 0.001458594 0.004160653 0.016221445 -0.001363269 -0.015745235 -0.015117004 0.003620087 0.003504632 0.003041282 -0.000825157 0.033796138 0.036376457 0.013642627 -0.007343893 -0.013855310 -0.001833934 0.002356345 -0.000540588 -0.007842049 0.004146691 -0.000668225 0.000374026 -0.003504830 0.001595311 -0.005287378 0.000332694 0.001747562 -0.002237387 -0.002074393 0.000280125 -0.000617474 -0.000952287 0.001015376 0.001025902 0.000014504 0.010218755 0.004042498 -0.000086834 0.003621001 0.000690806 0.000956645 -0.004061210 0.001447638 -0.003624560 -0.002710053 -0.002126082 -0.003738810 -0.000773833 0.000750120 -0.001147896 -0.001776694 -0.003345977 0.000241324 0.006415911 -0.001077851 0.002402013 -0.001412280 -0.001399978 0.004469518 -0.000186805 -0.003736518 0.002532615 -0.002980656 0.002950454 0.001226450 0.001686112 0.000894807 0.007827264 -0.003610577 -0.004671129 0.062231261 0.015139823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1431.11303393297 -1431.11305269850 -0.000018765527 -1431.11305195758 0.000000740915 -1431.11305286847 -0.000000910891 -1431.11305289910 -0.000000030625 -1431.11305290903 -0.000000009931 -1431.11305291036 -0.000000001329 -1431.11305291049 -0.000000000129 -1431.11305291052 -0.000000000033 -1431.11305291 9 1.425221105954e+03 -7.145968425755e+03 2.395693423071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688132 -18.766468 -18.759073 -18.752116 -14.082537 -14.067319 -14.036170 -10.065634 -10.031741 -10.009564 -9.956752 -9.953036 -9.948882 -9.947455 -9.947421 -9.944962 -9.934294 -9.916140 -9.910109 -9.909788 -9.905210 -9.880017 -9.167155 -6.992814 -6.979132 -6.979043 -1.004327 -0.970195 -0.939236 -0.916089 -0.870763 -0.866206 -0.794624 -0.769338 -0.747727 -0.718284 -0.707341 -0.668396 -0.664137 -0.639163 -0.625621 -0.613782 -0.611069 -0.577749 -0.537359 -0.534743 -0.528859 -0.517224 -0.479386 -0.473369 -0.462101 -0.446796 -0.443275 -0.436165 -0.428818 -0.416994 -0.415916 -0.402163 -0.398405 -0.391412 -0.382107 -0.378308 -0.375333 -0.371260 -0.367957 -0.365224 -0.360135 -0.350782 -0.346134 -0.337825 -0.327691 -0.324352 -0.323256 -0.309823 -0.303567 -0.285681 -0.258891 -0.255790 -0.255345 -0.249602 -0.233205 -0.228566 -0.218221 -0.208753 -0.176267 -0.092794 -0.054005 -0.036221 -0.021904 -0.003332 0.021142 0.029889 0.045844 0.064735 0.067255 0.078554 0.087134 0.089945 0.093083 0.096400 0.098089 0.107616 0.109621 0.114840 0.124171 0.128515 0.135483 0.140749 0.144757 0.151400 0.152365 0.159361 0.167172 0.171414 0.171884 0.179438 0.188568 0.190061 0.193942 0.207822 0.216944 0.221814 0.229092 0.230668 0.233515 0.236968 0.242974 0.258187 0.259898 0.261513 0.272615 0.276154 0.285688 0.287374 0.301550 0.304583 0.306472 0.311321 0.317666 0.318692 0.323276 0.335802 0.343338 0.353775 0.357493 0.369882 0.375240 0.381289 0.382631 0.387568 0.394767 0.398671 0.405551 0.415350 0.423564 0.434516 0.446080 0.446576 0.455734 0.459476 0.469284 0.473340 0.478399 0.490858 0.500830 0.510140 0.521698 0.529232 0.541882 0.548660 0.556967 0.559337 0.575360 0.598112 0.619445 0.630301 0.640776 0.642289 0.662345 0.678208 0.689927 0.705324 0.706636 0.729234 0.737403 0.754160 0.764462 0.772938 0.782884 0.789859 0.795686 0.807464 0.808487 0.821624 0.842206 0.856136 0.863216 0.886080 0.887410 0.904019 0.907490 0.921046 0.943855 0.950952 0.966267 0.991766 0.994340 1.008616 1.010255 1.015602 1.038022 1.052094 1.060153 1.085344 1.092314 1.105417 1.120362 1.132515 1.151162 1.157323 1.166166 1.184951 1.195264 1.207640 1.223256 1.249426 1.287445 1.290669 1.328644 1.337851 1.365062 1.394827 1.396765 1.425694 1.560550 1.628923 1.733932 1.812790 5.890793 5.923405 5.925066 8.830444 22.294033 22.332687 22.389534 22.518213 22.525094 22.546550 22.580291 22.589254 22.613372 22.645124 22.651462 22.685562 22.708255 22.713062 22.798149 31.423127 31.458208 31.513779 41.515250 41.551704 41.599809 217.733161 137.016913 29.117664 29.117095 29.115866 22.043931 22.043436 22.049601 15.958759 15.956535 15.956864 15.957207 15.954653 15.956325 15.957095 15.953393 15.955073 15.956887 15.954205 15.954858 15.954126 15.954213 15.955983 21.398098 20.479237 20.497564 20.497313 2.264502 2.546396 2.465512 2.202366 1.839014 2.146580 1.890883 1.738191 2.323253 1.520656 1.528909 1.767637 1.561340 1.806967 1.795865 1.551556 1.713933 1.555284 1.421920 1.469748 1.632287 1.709026 1.454944 1.506838 1.114371 1.287291 1.213043 1.422518 1.494131 1.128772 1.534992 1.366743 1.772730 1.900113 1.236691 1.505403 1.639260 1.746401 1.495305 1.331872 1.346437 1.256723 1.381788 1.486319 1.587548 1.350358 1.468978 1.569666 1.699276 1.942080 2.171407 2.379002 2.379521 2.060376 1.819245 2.384751 1.245637 1.920503 1.844798 1.877752 2.199903 1.485253 1.692420 2.648494 1.338591 2.053927 1.288024 1.482862 1.407966 1.224154 1.363789 1.391825 1.529913 1.518570 1.410146 1.764599 1.536014 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-1.27413 0.53046 0.72175 0.05357 -0.59168 -0.15475 0.95992 -0.93848 -1.46177 -0.53678 -1.36375 -1.90500 0.34290 -2.05155 -1.13173 -1.05807 -1.35473 -0.00212 0.23323 -0.92656 -0.00962 0.01611 0.02006 -0.03744 -0.04454 -0.00403 -0.03154 -0.00311 0.08758 -0.04724 -0.03606 0.02770 0.00472 -0.03788 -0.08401 0.00026 0.10680 0.00049 0.02080 -0.01698 -0.05657 -0.14413 -0.00055 0.00998 -0.11954 -0.00690 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74382 1.22403 0.97449 1.01047 1.08501 0.92970 1.78667 1.79831 1.80270 0.22868 0.22782 0.22795 0.71725 0.86487 0.91583 0.67114 0.89134 0.99043 1.13229 0.85943 0.94275 0.91453 1.00038 1.19055 1.26423 0.21513 0.39621 0.50660 1.13253 0.85914 0.97437 0.86424 1.10952 1.23716 1.02563 0.33391 0.39405 0.30546 1.13253 0.85918 0.97570 0.85134 1.06415 1.18427 1.12993 0.29082 0.36253 0.39066 1.15944 0.83087 0.82344 0.78204 0.89999 1.18599 0.90948 0.11872 0.45613 0.06053 1.15913 0.83114 0.82612 0.73886 1.03622 0.99284 1.10191 0.22126 0.12496 0.36989 1.15919 0.83106 0.83222 0.72895 1.01771 1.02049 1.08120 0.15245 0.25201 0.31764 1.17429 0.81412 0.72544 0.72004 0.80989 0.91895 0.91844 0.03269 0.18061 0.17964 1.17432 0.81409 0.72729 0.68821 0.80982 0.92801 0.89915 0.07035 0.21114 0.16500 1.17426 0.81396 0.74201 0.43173 0.88933 0.87545 0.86054 -0.02789 -0.02966 0.12313 1.17429 0.81399 0.74385 0.38882 0.89416 0.89052 0.82919 -0.09591 -0.20581 0.21017 1.17447 0.81397 0.76480 0.36038 0.83373 0.86988 0.82896 0.02284 -0.04575 0.12237 1.17426 0.81430 0.73139 0.70462 0.96630 0.91614 0.79999 0.22387 0.19293 0.09368 1.17441 0.81376 0.76312 0.41180 0.82388 0.88863 0.82752 0.03898 0.13145 0.17869 1.17453 0.81396 0.78946 0.23760 0.80194 0.88874 0.80111 0.07706 0.14187 0.13333 1.17434 0.81402 0.74643 0.55039 0.89773 0.92692 0.80500 0.06423 0.23351 0.22897 1.17437 0.81395 0.75421 0.39201 0.90138 0.89441 0.79242 -0.19580 -0.07251 0.17599 1.17415 0.81430 0.72272 0.72042 0.94953 0.87546 0.92258 0.24394 0.15477 0.20531 1.17446 0.81399 0.74322 0.64928 0.77856 0.89571 0.86822 -0.03306 -0.01433 0.22007 1.17437 0.81400 0.74990 0.54764 0.93071 0.89111 0.79916 0.17326 0.09028 0.23176 1.17444 0.81441 0.79241 0.13314 0.84954 0.84539 0.81372 0.10515 0.16858 0.17097 1.17418 0.81431 0.72362 0.72685 0.93849 0.86897 0.92567 0.22298 0.16036 0.23406 0.50872 0.23734 0.51365 0.27968 0.51051 0.23528 0.51254 0.27823 0.51376 0.24740 0.50981 0.22061 0.50970 0.29297 0.51281 0.22992 0.48774 0.16291 0.50990 0.23400 0.50483 0.23844 0.50489 0.24263 0.48065 0.15195 0.51262 0.22877 0.51181 0.27833 0.50597 0.24822 0.50633 0.25577 0.44008 0.12630 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 Cl O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.090521 -0.422099 -0.236028 -0.241109 -0.226632 -0.402324 -0.392924 -0.474115 -0.487392 0.147140 0.356733 0.254357 -0.617481 -0.052235 0.140402 -0.441532 0.369573 -0.783197 -0.096103 -0.402199 0.132256 -0.789492 0.253947 0.206668 0.254211 0.209224 0.238835 0.269579 0.197333 0.257270 0.349353 0.256109 0.256728 0.252475 0.367393 0.258617 0.209853 0.245807 0.237900 0.433620 0.00000 -1.99784233e+00 2.29255534e+00 -7.31216641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0780 5.8271 -1.8586 7.9496 -161.0722 -131.2795 -138.0752 -26.4927 2.1320 0.9084 -17.5965 12.1961 5.4004 -26.4927 2.1320 0.9084 -217.2153 -18.5263 -55.8449 -45.2096 40.1107 -27.8254 -59.3421 1.4902 -11.1945 35.0246 -12909.7299 -1833.0710 -673.3207 -1288.5737 -11.3627 -353.6319 -14.0424 102.8804 17.2994 -2249.2349 -1991.1216 -431.3810 -92.8036 -8.4820 -119.8431 0 -1431.1130529 7.062E-9 4.237E-5 -13.0825844,9.067525,4.0150594,-19.6966649,1.5850995,0.6753641 C01 [X(C15H18Cl1N3O3)] -1.9978423 2.2925553 -0.7312166 @ -0.000066619 -0.000049011 -0.000001912 0.000136282 -0.000050130 0.000016697 0.000084290 -0.000051031 0.000062054 -0.000072461 -0.000005111 0.000010431 -0.000035434 -0.000049527 -0.000077152 -0.000027099 0.000042554 0.000010595 -0.000063541 -0.000016044 0.000003036 -0.000026942 -0.000021092 0.000024629 0.000121206 0.000058228 0.000043402 0.000085714 -0.000010843 -0.000021851 0.000006203 0.000088231 0.000035241 -0.000049687 -0.000033704 0.000013174 -0.000021780 0.000032085 0.000020259 -0.000038176 -0.000109739 0.000015669 -0.000119515 0.000113541 -0.000078826 0.000001312 0.000000879 -0.000018734 0.000013900 0.000013961 0.000006135 0.000020991 0.000033313 -0.000048561 0.000062557 0.000019493 0.000004454 0.000006995 0.000008243 -0.000017575 0.000166803 -0.000013128 -0.000027074 -0.000027456 0.000012361 -0.000013508 0.000007402 0.000036512 0.000014252 0.000024308 -0.000024054 -0.000006035 -0.000025523 -0.000032590 -0.000014205 -0.000014569 -0.000017871 -0.000014008 -0.000028037 -0.000001532 0.000016669 -0.000007434 0.000003671 0.000001138 -0.000007614 -0.000013100 -0.000014708 -0.000009087 -0.000012281 0.000004855 0.000008125 -0.000006339 -0.000003231 -0.000006434 -0.000006801 -0.000002003 0.000000493 -0.000003005 -0.000000572 -0.000007035 -0.000000879 0.000004341 0.000013578 0.000012664 0.000016201 -0.000004932 -0.000003469 0.000010931 -0.000008031 0.000007322 0.000010024 -0.000013940 -0.000007617 0.000007500 0.000003602 -0.000008999 0.000024176 -0.000082414 0.000064837 -0.000015911 305.63179999999977 AuxInfo=1/0/N:22,18,13,20,16,9,8,17,12,11,19,10,14,15,21,1,6,7,5,2,3,4/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:40ClOO1O1NNNCCC3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10;s5;s2s11;s3s7s10;s11;s14;s12;s1s16;s17s19;s4s6s7;s17;s8;s8;s9;s9;s13;s13;s13;s16;s6;s18;s18;s18;s7;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000266646 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H18ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.63179999999977 0 1 AuxInfo=1/0/N:22,18,13,20,16,9,8,17,12,11,19,10,14,15,21,1,6,7,5,2,3,4/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:40ClOO1O1NNNCCC3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10;s5;s2s11;s3s7s10;s11;s14;s12;s1s16;s17s19;s4s6s7;s17;s8;s8;s9;s9;s13;s13;s13;s16;s6;s18;s18;s18;s7;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1401.inp" -scrdir="/scratch/" chk=000266646-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 000266646 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000050 0.113992 0.027186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.986371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.9408625546 264 612 264 85 85 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 40 40 40 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 0 305.63179999999977 AuxInfo=1/0/N:22,18,13,20,16,9,8,17,12,11,19,10,14,15,21,1,6,7,5,2,3,4/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:40ClOO1O1NNNCCC3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10;s5;s2s11;s3s7s10;s11;s14;s12;s1s16;s17s19;s4s6s7;s17;s8;s8;s9;s9;s13;s13;s13;s16;s6;s18;s18;s18;s7;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.022067 0.000000 8.895748 3.474865 0.000000 12.597564 6.874723 4.680849 0.000000 6.506132 2.621182 3.304538 6.376933 0.000000 11.080219 5.929551 4.070367 2.342216 4.668075 0.000000 10.618695 4.887674 2.328713 2.352734 4.474000 2.340338 0.000000 7.796171 3.766466 2.852645 5.675552 1.498058 3.841632 3.806533 0.000000 5.345448 2.895308 4.091525 7.773555 1.504659 6.103614 5.724038 2.488279 0.000000 8.996339 4.138272 2.431148 4.166261 2.499930 2.410250 2.453023 1.512462 3.807732 0.000000 4.114964 2.451226 4.875696 8.578599 2.503655 7.091584 6.541411 3.825208 1.521675 4.931110 0.000000 9.933019 5.207550 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3.831430 7.332865 2.428316 8.316722 5.045535 2.799095 7.628308 1.404326 2.445084 8.609933 0.000000 2.803063 3.699877 6.956363 10.511316 5.125606 9.347996 8.568714 6.538571 4.354304 7.417786 2.835238 8.416786 5.303897 2.439848 7.496469 2.459547 1.413781 8.887792 1.408954 0.000000 11.467884 5.866389 3.645305 1.258126 5.158849 1.410189 1.399111 4.417468 6.547297 2.908595 7.416523 2.500034 5.452102 7.094315 2.526443 8.787733 8.241684 3.798954 9.708452 9.486359 0.000000 5.358181 2.828753 6.049863 9.141491 5.242931 8.496926 7.361244 6.543331 5.083394 6.932453 3.860185 7.901230 5.508424 2.538728 6.604506 4.371863 1.512751 8.700519 3.846342 2.560160 8.309834 0.000000 7.851678 3.910589 2.497782 6.056787 2.100195 4.476522 3.978131 1.104712 2.553155 2.123111 3.922170 3.353412 3.398998 4.401633 2.596133 5.076960 5.808907 4.079590 6.304007 6.622967 4.821887 6.649547 0.000000 8.017521 4.700392 3.892536 6.222774 2.158840 4.145651 4.607016 1.112514 2.880618 2.183902 4.313197 2.766576 2.703027 5.023232 3.445335 5.290813 6.429450 2.807694 6.608033 7.103544 4.985269 7.392506 1.792032 0.000000 5.815912 3.143322 3.655586 7.786780 2.101496 6.273434 5.589947 2.578973 1.108312 3.874635 2.159880 5.107770 3.402610 2.969028 4.178515 3.128183 4.252065 5.658043 4.330286 4.792143 6.565955 5.373390 2.155789 3.092880 0.000000 5.295389 3.958189 4.968038 8.412494 2.175206 6.539447 6.470273 2.854940 1.113515 4.307621 2.175616 5.210870 2.749449 3.457136 5.111911 2.667289 4.652535 5.280602 4.063650 4.878493 7.165803 5.981269 2.992686 2.808443 1.793947 0.000000 7.516577 3.582108 4.399461 5.729831 2.126681 3.901972 4.502023 2.733246 3.430976 2.787373 3.973794 2.937112 1.102721 4.059283 3.752808 5.041899 5.197052 3.081058 5.962808 6.045296 4.658271 5.846536 3.756460 3.023820 4.216841 3.787308 0.000000 5.771952 3.002954 5.071002 7.316874 2.122742 5.614288 5.805498 3.429698 2.679840 4.066522 2.637916 4.576222 1.102061 2.865128 4.833460 3.469254 3.841745 4.681387 4.274874 4.445863 6.227326 4.759531 4.209292 3.727534 3.702999 3.011026 1.786917 0.000000 6.689627 4.294075 5.258346 7.194420 2.166250 5.110698 5.814779 2.787947 2.821364 3.595128 3.551915 3.853693 1.114347 4.246092 4.797702 4.266167 5.408589 3.502432 5.390394 5.889482 6.040971 6.440501 3.718745 2.539604 3.767504 2.628634 1.806270 1.797278 0.000000 2.924214 4.628625 6.755715 10.448260 4.085958 8.711333 8.449763 5.161364 2.774121 6.517738 2.183291 7.446321 4.326224 3.453204 7.116068 1.095088 3.954395 7.509265 2.175754 3.449062 9.238820 5.466935 5.214665 5.231090 3.318845 2.439231 5.410783 3.924943 4.290762 0.000000 11.823511 6.813886 5.091639 2.516142 5.483847 1.022450 3.252344 4.677993 6.931524 3.334617 7.915129 2.108385 5.342399 7.841547 3.830321 9.163759 9.044987 2.574746 10.182842 10.147547 2.056562 9.310913 5.377838 4.819904 7.172732 7.282683 4.445186 6.219408 5.608835 9.454817 0.000000 9.276622 5.858275 5.120094 5.727594 3.478380 3.389370 4.875565 2.743358 4.556718 2.742473 5.753504 2.174297 3.121492 6.301821 4.209131 6.685023 7.622488 1.097946 7.910866 8.334232 4.653585 8.449267 3.687703 2.094532 5.034684 4.413716 2.860631 4.171426 2.713908 6.638770 3.652185 0.000000 11.018356 7.087767 5.622225 4.935139 4.924576 2.742098 4.727088 3.904554 6.110926 3.292615 7.348818 2.165192 4.708553 7.752092 4.513904 8.376285 9.084077 1.106361 9.591922 9.920727 4.095856 9.753353 4.667586 3.419891 6.418194 6.064497 4.185356 5.753242 4.457182 8.366680 2.623419 1.783762 0.000000 10.246022 6.330306 5.668422 4.910701 4.435659 2.726866 4.731628 3.931949 5.759033 3.308704 6.722469 2.166558 3.765644 6.969889 4.539007 7.734336 8.176232 1.106510 8.806497 9.017805 4.082655 8.759193 4.941642 3.653612 6.315778 5.805745 2.999540 4.651326 3.625981 7.853213 2.592436 1.781216 1.786264 0.000000 11.032615 5.150245 2.520132 2.570269 5.172465 3.269169 1.024976 4.608270 6.315606 3.376901 7.013854 3.796030 5.886435 6.479433 2.093679 8.425636 7.517752 5.296371 9.220362 8.840832 2.069451 7.412944 4.620843 5.485407 6.079344 7.149237 5.333252 6.501398 6.683806 9.004112 4.095525 5.890067 5.725272 5.730606 0.000000 2.925527 4.586859 7.893632 11.370042 6.191986 10.304273 9.472517 7.613148 5.448423 8.442810 3.929660 9.424022 6.306832 3.436068 8.459946 3.445529 2.175479 9.905495 2.175934 1.094529 10.392335 2.778786 7.693915 8.190638 5.858734 5.952221 6.996367 5.390895 6.894502 4.344402 11.091811 9.373247 10.953016 9.984391 9.687258 0.000000 5.296842 3.919678 7.135265 10.168294 6.260163 9.560550 8.438088 7.598363 5.995471 8.023144 4.655710 8.970914 6.441970 3.463141 7.705662 4.897583 2.173372 9.725960 4.074783 2.670403 9.370531 1.103199 7.700632 8.411821 6.301870 6.819872 6.804873 5.604744 7.320407 5.972039 10.352806 9.449867 10.791073 9.740493 8.460128 2.429195 0.000000 6.032199 2.815313 5.587055 8.866332 5.386520 8.414743 7.006935 6.529885 5.248906 6.836563 4.199467 7.895112 5.900896 2.851090 6.292796 4.867451 2.167367 8.848558 4.481675 3.283713 8.071119 1.105478 6.488533 7.471066 5.321233 6.241122 6.196110 5.314775 6.884251 5.941935 9.284481 8.658436 9.856152 9.002151 6.929068 3.540877 1.795633 0.000000 6.047602 2.765145 5.927497 8.494046 5.128098 7.920875 6.910141 6.410787 5.271624 6.607360 4.193750 7.434854 5.193537 2.832040 6.301232 4.868571 2.167955 8.227613 4.492744 3.301387 7.732639 1.105556 6.666896 7.265850 5.677948 6.179256 5.344396 4.443347 6.181043 5.944149 8.671793 8.076347 9.296206 8.176137 6.985505 3.568841 1.796896 1.765597 0.000000 6.411479 1.043339 2.854295 6.258994 1.672310 5.085779 4.231776 2.733931 2.309323 3.149923 2.441038 4.251682 2.529336 1.963470 3.125338 3.843737 3.260672 5.113062 4.607607 4.397698 5.159660 3.851188 2.972861 3.683837 2.591299 3.352400 2.836069 2.594529 3.535355 4.558811 5.981713 4.867754 6.091337 5.440709 4.656388 5.374477 4.931776 3.847761 3.717978 0.000000 C15H18ClN3O3 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 0 305.63179999999977 AuxInfo=1/0/N:22,18,13,20,16,9,8,17,12,11,19,10,14,15,21,1,6,7,5,2,3,4/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:40ClOO1O1NNNCCC3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s6s10;s5;s2s11;s3s7s10;s11;s14;s12;s1s16;s17s19;s4s6s7;s17;s8;s8;s9;s9;s13;s13;s13;s16;s6;s18;s18;s18;s7;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6040143 0.1058266 0.0966975 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= 14878 NPrTT= 75206 LenC2= 12533 LenP2D= 39443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.92D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1430.62295497356 -1430.22752627438 0.395428699178 -1430.92397119560 -0.696444921222 -1431.05127722530 -0.127306029695 -1431.08693357767 -0.035656352370 -1431.11087693499 -0.023943357326 -1431.11297028458 -0.002093349586 -1431.11306685596 -0.000096571378 -1431.11311066794 -0.000043811981 -1431.11311269568 -0.000002027745 -1431.11308824395 0.000024451738 -1431.11308757911 0.000000664832 -1431.11308863108 -0.000001051971 -1431.11308870315 -0.000000072064 -1431.11308878570 -0.000000082550 -1431.11308879073 -0.000000005030 -1431.11308879103 -0.000000000304 -1431.11308879099 0.000000000045 -1431.11308879104 -0.000000000054 -1431.11308879 19 1.425220886609e+03 -7.145967922044e+03 2.395693084089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134288. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 5.06D+02 1.09D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.91D+02 2.37D+00. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 8.35D-01 1.72D-01. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 9.76D-04 3.08D-03. 88 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.25D-07 3.41D-05. 13 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.53D-11 3.24D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.85D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.230 11.589 201.819 -18.224 -2.912 134.246 492.513 31.873 385.339 -64.047 -1.158 257.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4067.300S Sat Mar 3 18:01:17 2018 -100.68813 -18.76647 -18.75908 -18.75212 -14.08254 -14.06732 -14.03618 -10.06563 -10.03174 -10.00956 -9.95675 -9.95305 -9.94889 -9.94746 -9.94742 -9.94496 -9.93429 -9.91615 -9.91013 -9.90980 -9.90522 -9.88002 -9.16716 -6.99282 -6.97914 -6.97904 -1.00433 -0.97020 -0.93924 -0.91609 -0.87076 -0.86621 -0.79463 -0.76934 -0.74773 -0.71829 -0.70734 -0.66840 -0.66414 -0.63917 -0.62562 -0.61379 -0.61107 -0.57775 -0.53736 -0.53474 -0.52886 -0.51723 -0.47939 -0.47337 -0.46210 -0.44680 -0.44327 -0.43617 -0.42882 -0.41699 -0.41592 -0.40216 -0.39841 -0.39141 -0.38211 -0.37831 -0.37533 -0.37126 -0.36796 -0.36523 -0.36014 -0.35078 -0.34613 -0.33783 -0.32769 -0.32435 -0.32326 -0.30983 -0.30357 -0.28568 -0.25889 -0.25579 -0.25534 -0.24961 -0.23320 -0.22857 -0.21823 -0.20876 -0.17627 -0.09280 -0.05400 -0.03623 -0.02191 -0.00334 0.02114 0.02990 0.04584 0.06474 0.06726 0.07855 0.08713 0.08995 0.09308 0.09640 0.09810 0.10763 0.10964 0.11484 0.12417 0.12850 0.13549 0.14075 0.14475 0.15140 0.15236 0.15936 0.16717 0.17141 0.17189 0.17945 0.18857 0.19006 0.19394 0.20783 0.21698 0.22185 0.22910 0.23067 0.23354 0.23697 0.24297 0.25819 0.25993 0.26150 0.27258 0.27616 0.28571 0.28738 0.30156 0.30456 0.30646 0.31130 0.31767 0.31866 0.32324 0.33580 0.34334 0.35377 0.35749 0.36988 0.37524 0.38129 0.38260 0.38755 0.39475 0.39865 0.40555 0.41534 0.42356 0.43450 0.44606 0.44656 0.45572 0.45947 0.46928 0.47333 0.47839 0.49086 0.50084 0.51012 0.52168 0.52922 0.54188 0.54866 0.55698 0.55933 0.57536 0.59812 0.61943 0.63029 0.64077 0.64228 0.66233 0.67821 0.68991 0.70531 0.70664 0.72923 0.73740 0.75416 0.76446 0.77293 0.78289 0.78987 0.79568 0.80745 0.80849 0.82161 0.84221 0.85614 0.86321 0.88607 0.88741 0.90398 0.90749 0.92104 0.94385 0.95094 0.96628 0.99177 0.99434 1.00861 1.01025 1.01563 1.03804 1.05209 1.06016 1.08535 1.09231 1.10542 1.12033 1.13252 1.15116 1.15732 1.16618 1.18496 1.19527 1.20764 1.22326 1.24944 1.28746 1.29067 1.32863 1.33785 1.36508 1.39482 1.39676 1.42570 1.56054 1.62892 1.73392 1.81279 5.89082 5.92338 5.92507 8.83044 22.29403 22.33268 22.38954 22.51821 22.52509 22.54655 22.58029 22.58925 22.61337 22.64512 22.65146 22.68555 22.70826 22.71305 22.79814 31.42313 31.45821 31.51377 41.51525 41.55170 41.59981 217.73316 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 Cl O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.090530 -0.422096 -0.236007 -0.241120 -0.226713 -0.402382 -0.393027 -0.474068 -0.487245 0.147172 0.356485 0.254299 -0.617423 -0.052149 0.140444 -0.441490 0.369390 -0.783135 -0.096038 -0.402125 0.132339 -0.789477 0.253980 0.206613 0.254204 0.209205 0.238810 0.269592 0.197305 0.257288 0.349354 0.256089 0.256731 0.252471 0.367391 0.258616 0.209871 0.245818 0.237906 0.433653 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 Cl O O O N N N C C C C C C C C C C C C C C C -0.090530 0.011557 -0.236007 -0.241120 -0.226713 -0.053028 -0.025636 -0.013476 -0.023837 0.147172 0.356485 0.254299 0.088284 -0.052149 0.140444 -0.184202 0.369390 -0.017844 -0.096038 -0.143509 0.132339 -0.095883 0.00000 1.82106890e+00 -2.43512881e+00 -7.31542963e-01 2.89229935e+02 1.15894693e+01 2.01819113e+02 -1.82241222e+01 -2.91243026e+00 1.34246234e+02 -12.0775 -0.0022 -0.0021 -0.0016 3.4138 4.9976 17.4975 29.4333 34.9526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7048 29.3603 34.8367 54.6151 73.4077 80.9933 98.8480 104.1867 127.2156 149.0416 165.1467 174.4922 177.0313 192.8749 231.6833 233.5222 248.6594 269.0871 305.1043 325.8674 328.8587 348.2966 357.8193 363.1554 372.5816 401.6213 450.5371 484.4107 500.4437 502.9024 534.3234 543.0122 552.9550 557.7599 590.4727 605.8438 632.7048 644.8080 702.8425 712.2792 735.1348 746.1554 775.6079 796.3715 827.7347 855.7020 866.9758 876.6319 901.0458 942.3237 963.7789 978.3547 992.0734 1011.7882 1020.8384 1034.2370 1046.2659 1046.6388 1070.7627 1099.6265 1125.6600 1138.4422 1167.3980 1185.9851 1217.7214 1223.2681 1227.7728 1249.5361 1266.1702 1283.6566 1303.1613 1325.4401 1355.7333 1360.6998 1377.3636 1385.3204 1399.4090 1404.1288 1415.8608 1423.7119 1435.2112 1446.6196 1452.6705 1453.3295 1462.8197 1466.4926 1474.3373 1478.5361 1479.7021 1480.4239 1497.5691 1595.1471 1612.7741 1621.9854 1653.3242 1684.6139 2663.3691 2915.6161 2921.9022 2936.0504 2983.1139 2986.1292 3003.4764 3046.4406 3055.0700 3059.1743 3061.3046 3092.8221 3105.1645 3135.8831 3144.2071 3155.7736 3528.0887 3549.1587 6.4519 7.9233 5.1621 1.6220 2.2977 3.9445 3.5292 1.0726 6.1346 5.5305 8.8578 4.3240 3.9963 3.8379 1.5229 3.5705 1.8596 3.1908 3.5374 3.6808 3.6830 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