Gaussian 09 GINC-KIMIK2027 CBGUSER 000297774 EM64L-G09RevD.01 21-Apr-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 381.1835223999998 0 1 AuxInfo=1/0/N:27,25,26,23,24,17,18,19,20,12,16,21,22,15,11,13,14,7,1,2,3,4,5,6,10,9,8/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,26.2/rA:40FFFFFFFON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s11;s1s2s3s11;s4s5s6s11;s9s12;s15;s16;s16;s17;s18;s7s19s20;s10;s22;s22;s23;s24;s25s26;s12;s12;s8;s17;s18;s10;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7619.inp" -scrdir="/scratch/" chk=000297774.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 000297774 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 19 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 7 8 8 9 9 10 10 11 11 11 12 12 12 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 26 27 13 13 13 14 14 14 21 11 30 10 15 22 33 12 13 14 15 28 29 16 17 18 19 31 20 32 21 34 21 35 23 24 25 36 26 37 27 38 27 39 40 1.3413 1.3374 1.3398 1.3403 1.3401 1.3339 1.333 1.4091 1.006 1.3575 1.3083 1.4374 1.029 1.5374 1.5707 1.569 1.5099 1.1153 1.119 1.4836 1.4034 1.4049 1.3966 1.0915 1.3956 1.0913 1.3982 1.0902 1.399 1.0899 1.4096 1.4062 1.3957 1.0868 1.3958 1.0883 1.3986 1.0903 1.3988 1.0906 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 9 9 22 8 8 8 12 12 13 11 11 11 15 15 28 1 1 1 2 2 3 4 4 4 5 5 6 9 9 12 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 7 7 19 10 10 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 30 15 22 33 33 12 13 14 13 14 14 15 28 29 28 29 29 2 3 11 3 11 11 5 6 11 6 11 11 12 16 16 17 18 18 19 31 31 20 32 32 21 34 34 21 35 35 19 20 20 23 24 24 25 36 36 26 37 37 27 38 38 27 39 39 26 40 40 111.7953 121.9403 117.1698 120.1906 116.93 114.2848 106.7845 101.2888 112.1715 110.8083 110.9559 115.4255 110.02 108.8253 109.3014 107.6493 105.0883 104.1993 104.3247 114.7745 103.9846 115.3697 112.9249 104.0975 104.4402 113.8589 105.353 114.7063 113.3164 116.6973 126.8051 116.3929 120.354 119.2512 120.3948 120.2252 120.319 119.4549 120.315 119.9072 119.7775 118.0222 120.7149 121.2615 117.9294 120.8379 121.2326 118.4669 118.4197 123.1132 117.1298 122.0633 120.7094 119.0825 121.111 119.8061 119.1025 120.5947 120.2999 120.6207 119.4943 119.8846 120.6704 119.4684 119.861 119.8129 120.1018 120.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 15 15 10 10 9 9 33 33 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 11 11 28 28 29 29 9 9 12 12 15 15 18 18 15 15 17 17 16 16 31 31 16 16 32 32 17 17 34 34 18 18 35 35 10 10 24 24 10 10 23 23 22 22 36 36 22 22 37 37 23 23 38 38 24 24 39 39 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 10 10 15 15 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 12 13 14 22 33 12 16 23 24 23 24 15 28 29 15 28 29 15 28 29 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 9 16 9 16 9 16 17 18 17 18 19 31 19 31 20 32 20 32 21 34 21 34 21 35 21 35 7 20 7 20 7 19 7 19 25 36 25 36 26 37 26 37 27 38 27 38 27 39 27 39 26 40 26 40 25 40 25 40 35.202 -89.4457 154.3774 167.7042 15.1339 173.679 -2.4437 -159.4396 24.1301 -5.9657 177.604 -67.2322 168.5227 53.8821 54.5014 -69.7437 175.6156 179.1138 54.8687 -59.772 169.6724 -69.14 50.2622 43.7429 164.9306 -75.6672 -80.7877 40.3999 159.8021 -77.9676 162.2534 41.2118 43.6677 -76.1112 162.8472 168.9673 49.1884 -71.8532 56.0856 -127.3796 -179.2948 -2.7599 -65.6627 110.8722 -78.8202 101.0873 105.0468 -75.0457 -179.9484 -0.3039 0.1452 179.7897 -179.9767 -0.1788 -0.0693 179.7287 -0.0605 179.523 -179.708 -0.1245 -0.0868 -179.9717 -179.8851 0.2301 -179.9377 -0.1028 0.4813 -179.6839 -179.9887 0.1764 -0.1043 -179.9392 -176.282 3.4967 0.1994 179.9782 176.4619 -2.9225 0.1572 -179.2271 -0.4417 179.79 179.7766 0.0082 -0.2777 179.8498 179.1085 -0.764 0.326 -179.6835 -179.9066 0.0839 0.0402 -179.9503 179.9122 -0.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 240 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= 17766 NPrTT= 93271 LenC2= 14584 LenP2D= 45235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.95D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00398 0.00441 0.00610 0.00967 0.01174 0.01189 0.01442 0.01734 0.01757 0.01924 0.01998 0.02053 0.02067 0.02077 0.02090 0.02106 0.02106 0.02108 0.02114 0.02117 0.02122 0.02126 0.02127 0.02129 0.02134 0.02167 0.03501 0.04612 0.05081 0.05264 0.05751 0.06380 0.07435 0.07709 0.07960 0.08772 0.08864 0.09404 0.13530 0.15824 0.15883 0.15906 0.15995 0.15999 0.16000 0.16000 0.16003 0.16014 0.16049 0.16147 0.17756 0.21147 0.21817 0.21998 0.22006 0.22050 0.22911 0.23022 0.23954 0.24399 0.24422 0.24766 0.24895 0.24972 0.25021 0.25277 0.25609 0.25724 0.26671 0.27257 0.28420 0.29003 0.29963 0.31756 0.32057 0.33552 0.34044 0.34652 0.34678 0.34744 0.34785 0.34788 0.34822 0.35033 0.35085 0.35195 0.37380 0.39236 0.41031 0.41621 0.41684 0.42043 0.42924 0.43389 0.44735 0.45092 0.45315 0.45609 0.45932 0.45991 0.46356 0.46638 0.48082 0.53577 0.54508 0.56340 0.56947 0.57530 0.57830 0.58927 0.60082 0.65924 0.69170 RFO step: Lambda=-2.55392501D-07. 1 2 3 0.00149103 0.00000116 0.00000000 0.00000080 0.00000010 0.00000010 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 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 2.67995 2.64211 2.67637 2.66902 2.68235 2.63545 2.65505 2.70918 1.95296 2.57580 2.51297 2.67655 1.94123 2.96695 2.97035 2.95126 2.88719 2.08134 2.08934 2.81359 2.69362 2.68913 2.66486 2.07065 2.66374 2.07007 2.65691 2.06662 2.65725 2.06638 2.68441 2.68150 2.66358 2.07427 2.66517 2.06515 2.67307 2.07012 2.67308 2.07013 2.06850 1.84615 2.14161 2.12414 2.08678 2.06753 1.97183 1.89637 1.85452 1.91708 1.89361 1.92976 1.97453 1.91138 1.85253 1.92368 1.91406 1.88444 1.86904 1.85106 1.96874 1.86434 1.98433 1.91863 1.85510 1.86697 1.92394 1.87479 1.94954 1.98685 1.99948 2.19080 2.09288 2.11337 2.09694 2.07238 2.11036 2.09151 2.07922 2.11297 2.09077 2.07937 2.06435 2.12281 2.09583 2.06314 2.12441 2.09563 2.07017 2.06999 2.14299 2.05425 2.13592 2.09301 2.09375 2.09531 2.09411 2.08371 2.10456 2.09486 2.10262 2.08336 2.09720 2.11267 2.07706 2.09345 2.08058 2.10116 2.10144 0.42505 -1.70699 2.49942 -3.06262 -0.02710 3.09673 -0.03771 -3.12225 0.01546 0.12428 -3.02120 -0.86393 -3.01724 1.23584 1.25645 -0.89686 -2.92696 -2.91549 1.21439 -0.81572 3.03875 -1.11200 0.97687 0.87378 3.00621 -1.18810 -1.21554 0.91688 3.00576 -1.15774 3.06715 0.94004 0.96732 -1.09098 3.06510 3.07072 1.01242 -1.11468 0.85088 -2.29743 2.99739 -0.15092 -1.21345 1.92143 -0.86465 2.31138 2.28445 -0.82270 -3.12147 -0.05000 -0.01385 3.05763 3.12717 -0.02803 0.01921 -3.13599 -0.00212 3.11824 -3.07408 0.04628 -0.00833 3.13488 -3.13640 0.00681 -3.13643 0.01369 0.02606 -3.10701 -3.14159 -0.00852 -0.00159 3.13148 3.13431 -0.00436 -0.00349 3.14102 -3.12983 0.02387 0.00780 -3.12169 -0.00294 -3.14142 3.13574 -0.00275 -0.00581 3.13926 3.12375 -0.01437 0.00495 -3.13835 -3.13977 0.00012 -0.00055 -3.14044 3.13754 -0.00235 0.00001 -0.00002 -0.00007 0.00002 0.00006 -0.00008 0.00003 -0.00013 0.00008 0.00011 0.00002 0.00008 0.00001 0.00002 0.00009 0.00004 -0.00006 -0.00001 0.00003 0.00006 0.00006 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00013 -0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00002 -0.00003 0.00004 -0.00005 -0.00001 0.00005 0.00004 -0.00006 0.00004 -0.00006 -0.00001 -0.00003 0.00009 -0.00006 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 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0.00009 -0.00004 0.00002 0.00002 -0.00004 -0.00003 0.00007 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00080 0.00052 0.00073 -0.00036 -0.00046 0.00035 -0.00055 0.00039 0.00047 0.00047 0.00056 -0.00128 -0.00154 -0.00147 -0.00095 -0.00121 -0.00114 -0.00111 -0.00136 -0.00130 -0.00177 -0.00207 -0.00195 -0.00171 -0.00201 -0.00189 -0.00181 -0.00211 -0.00199 -0.00213 -0.00211 -0.00208 -0.00247 -0.00246 -0.00242 -0.00231 -0.00230 -0.00226 0.00059 0.00143 0.00080 0.00165 0.00103 0.00188 -0.00012 0.00001 -0.00106 -0.00093 0.00016 0.00027 0.00003 0.00014 -0.00011 -0.00019 0.00001 -0.00007 -0.00004 -0.00008 -0.00015 -0.00019 -0.00005 -0.00007 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00004 0.00008 0.00005 0.00010 0.00006 0.00009 0.00006 0.00001 -0.00003 -0.00004 -0.00005 0.00005 0.00004 -0.00005 -0.00002 -0.00002 0.00002 -0.00006 0.00000 -0.00006 0.00000 0.00004 0.00006 0.00001 0.00003 0.00002 0.00000 -0.00005 -0.00007 0.00002 0.00002 -0.00017 0.00005 0.00003 -0.00014 0.00005 -0.00016 0.00004 0.00012 -0.00001 0.00014 0.00003 0.00004 0.00033 0.00010 -0.00013 -0.00002 0.00003 0.00017 0.00006 -0.00008 -0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00006 -0.00006 0.00002 0.00002 0.00004 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00011 0.00010 -0.00007 0.00016 -0.00005 -0.00027 0.00024 -0.00001 0.00019 0.00005 -0.00022 -0.00010 0.00010 -0.00028 0.00016 0.00012 -0.00001 0.00000 0.00006 -0.00010 0.00010 -0.00019 0.00016 0.00011 0.00011 -0.00009 0.00010 -0.00020 -0.00001 -0.00005 0.00003 0.00002 -0.00012 0.00002 0.00009 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00003 0.00002 0.00003 -0.00005 0.00004 0.00003 -0.00006 0.00002 -0.00001 -0.00001 -0.00003 -0.00008 0.00011 -0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00064 0.00040 0.00054 -0.00068 -0.00027 -0.00015 -0.00078 0.00049 0.00064 0.00008 0.00023 -0.00098 -0.00119 -0.00108 -0.00072 -0.00093 -0.00082 -0.00085 -0.00106 -0.00095 -0.00089 -0.00112 -0.00101 -0.00083 -0.00106 -0.00095 -0.00088 -0.00111 -0.00100 -0.00182 -0.00178 -0.00175 -0.00212 -0.00208 -0.00205 -0.00199 -0.00194 -0.00192 0.00045 0.00104 0.00063 0.00122 0.00079 0.00138 -0.00117 -0.00092 -0.00183 -0.00158 0.00026 0.00032 0.00001 0.00007 -0.00019 -0.00028 0.00005 -0.00004 -0.00004 -0.00011 -0.00010 -0.00017 -0.00008 -0.00008 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00007 0.00010 0.00005 0.00011 0.00005 0.00014 0.00011 -0.00001 -0.00004 -0.00010 -0.00012 0.00005 0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00006 0.00000 -0.00004 0.00002 0.00003 0.00005 0.00000 0.00002 0.00002 -0.00001 -0.00004 -0.00006 2.67998 2.64212 2.67620 2.66908 2.68238 2.63531 2.65509 2.70902 1.95300 2.57592 2.51295 2.67669 1.94127 2.96699 2.97068 2.95135 2.88706 2.08132 2.08937 2.81377 2.69368 2.68905 2.66484 2.07063 2.66375 2.07005 2.65693 2.06664 2.65724 2.06639 2.68435 2.68144 2.66360 2.07429 2.66521 2.06516 2.67309 2.07012 2.67310 2.07013 2.06851 1.84604 2.14171 2.12407 2.08694 2.06748 1.97156 1.89661 1.85452 1.91727 1.89366 1.92954 1.97442 1.91148 1.85225 1.92384 1.91418 1.88443 1.86904 1.85112 1.96864 1.86443 1.98414 1.91878 1.85520 1.86708 1.92385 1.87490 1.94934 1.98684 1.99943 2.19083 2.09290 2.11325 2.09696 2.07247 2.11029 2.09155 2.07925 2.11290 2.09081 2.07940 2.06436 2.12284 2.09579 2.06317 2.12444 2.09557 2.07019 2.06998 2.14298 2.05422 2.13585 2.09311 2.09371 2.09534 2.09414 2.08367 2.10455 2.09491 2.10260 2.08337 2.09721 2.11264 2.07706 2.09348 2.08061 2.10114 2.10144 0.42568 -1.70659 2.49997 -3.06330 -0.02737 3.09658 -0.03849 -3.12176 0.01610 0.12436 -3.02097 -0.86492 -3.01843 1.23476 1.25572 -0.89779 -2.92779 -2.91634 1.21333 -0.81667 3.03787 -1.11312 0.97586 0.87295 3.00515 -1.18905 -1.21642 0.91577 3.00476 -1.15956 3.06537 0.93829 0.96520 -1.09305 3.06305 3.06873 1.01048 -1.11660 0.85133 -2.29639 2.99801 -0.14970 -1.21266 1.92280 -0.86582 2.31046 2.28262 -0.82428 -3.12121 -0.04968 -0.01384 3.05770 3.12697 -0.02832 0.01927 -3.13602 -0.00216 3.11813 -3.07418 0.04611 -0.00842 3.13480 -3.13640 0.00681 -3.13647 0.01370 0.02607 -3.10694 -3.14148 -0.00847 -0.00148 3.13153 3.13446 -0.00425 -0.00350 3.14098 -3.12993 0.02375 0.00785 -3.12166 -0.00297 -3.14143 3.13574 -0.00272 -0.00586 3.13926 3.12372 -0.01435 0.00498 -3.13829 -3.13977 0.00014 -0.00053 -3.14044 3.13750 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000028 0.007745 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.774151e-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 3 4 5 6 7 8 8 9 9 10 10 11 11 11 12 12 12 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 26 27 13 13 13 14 14 14 21 11 30 10 15 22 33 12 13 14 15 28 29 16 17 18 19 31 20 32 21 34 21 35 23 24 25 36 26 37 27 38 27 39 40 1.4182 1.3981 1.4163 1.4124 1.4194 1.3946 1.405 1.4336 1.0335 1.3631 1.3298 1.4164 1.0273 1.57 1.5718 1.5617 1.5278 1.1014 1.1056 1.4889 1.4254 1.423 1.4102 1.0957 1.4096 1.0954 1.406 1.0936 1.4062 1.0935 1.4205 1.419 1.4095 1.0977 1.4103 1.0928 1.4145 1.0955 1.4145 1.0955 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 10 9 9 22 8 8 8 12 12 13 11 11 11 15 15 28 1 1 1 2 2 3 4 4 4 5 5 6 9 9 12 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 7 7 19 10 10 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 30 15 22 33 33 12 13 14 13 14 14 15 28 29 28 29 29 2 3 11 3 11 11 5 6 11 6 11 11 12 16 16 17 18 18 19 31 31 20 32 32 21 34 34 21 35 35 19 20 20 23 24 24 25 36 36 26 37 37 27 38 38 27 39 39 26 40 40 105.7767 122.705 121.7041 119.5637 118.4608 112.9777 108.6537 106.2562 109.8407 108.4958 110.5673 113.1321 109.514 106.1421 110.2187 109.6675 107.9703 107.0882 106.0578 112.8007 106.8186 113.6935 109.9292 106.2892 106.9693 110.2337 107.4177 111.7004 113.8383 114.562 125.5237 119.9131 121.087 120.1456 118.7387 120.9147 119.8348 119.1305 121.064 119.7924 119.139 118.2783 121.6281 120.0824 118.2092 121.7199 120.0708 118.6121 118.6019 122.7843 117.6996 122.3795 119.9205 119.9632 120.0527 119.9839 119.3877 120.5822 120.0264 120.4714 119.3679 120.1605 121.0472 119.0066 119.9459 119.2083 120.3878 120.4038 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 30 30 30 15 15 10 10 9 9 33 33 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 11 11 28 28 29 29 9 9 12 12 15 15 18 18 15 15 17 17 16 16 31 31 16 16 32 32 17 17 34 34 18 18 35 35 10 10 24 24 10 10 23 23 22 22 36 36 22 22 37 37 23 23 38 38 24 24 39 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 10 10 15 15 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 12 13 14 22 33 12 16 23 24 23 24 15 28 29 15 28 29 15 28 29 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 9 16 9 16 9 16 17 18 17 18 19 31 19 31 20 32 20 32 21 34 21 34 21 35 21 35 7 20 7 20 7 19 7 19 25 36 25 36 26 37 26 37 27 38 27 38 27 39 27 39 26 40 26 40 25 40 25 24.3534 -97.8033 143.2064 -175.4754 -1.5526 177.4294 -2.1606 -178.8918 0.8855 7.1207 -173.102 -49.4997 -172.8749 70.8085 71.9891 -51.3861 -167.7027 -167.0455 69.5793 -46.7374 174.1078 -63.7132 55.9707 50.0641 172.2432 -68.073 -69.6455 52.5335 172.2173 -66.3336 175.7346 53.8605 55.4235 -62.5084 175.6176 175.9393 58.0074 -63.8666 48.752 -131.633 171.7377 -8.6472 -69.5255 110.0896 -49.5409 132.4325 130.8893 -47.1373 -178.8471 -2.8648 -0.7933 175.189 179.1735 -1.6063 1.1009 -179.6789 -0.1215 178.662 -176.1318 2.6518 -0.4776 179.6154 -179.7028 0.3902 -179.7042 0.7843 1.4929 -178.0187 -179.9997 -0.4882 -0.0911 179.4205 179.583 -0.2496 -0.2 179.9674 -179.3258 1.3676 0.4467 -178.8599 -0.1682 -179.9904 179.6645 -0.1577 -0.3327 179.8661 178.9779 -0.8233 0.2835 -179.814 -179.8957 0.0068 -0.0313 -179.9338 179.768 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 381.1835223999998 AuxInfo=1/0/N:27,25,26,23,24,17,18,19,20,12,16,21,22,15,11,13,14,7,1,2,3,4,5,6,10,9,8/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,26.2/rA:40FFFFFFFON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s11;s1s2s3s11;s4s5s6s11;s9s12;s15;s16;s16;s17;s18;s7s19s20;s10;s22;s22;s23;s24;s25s26;s12;s12;s8;s17;s18;s10;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.113722 0.000000 2.117416 2.109428 0.000000 4.340410 4.195227 4.846880 0.000000 3.003962 3.067533 4.247691 2.113564 0.000000 3.948510 2.821799 4.160117 2.113633 2.126410 0.000000 6.418962 8.453503 7.168493 8.880238 8.285839 9.731963 0.000000 3.603540 2.936765 2.731557 2.898826 3.518413 2.548191 8.544907 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-29.3988 -5.9022 -6518.1805 -6078.0629 -1066.8902 116.6528 -122.5286 -2.9351 200.0211 -21.5555 129.4603 -2063.4350 -1334.2223 -1109.7712 112.3553 23.3064 161.9093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.1835223999998 AuxInfo=1/0/N:27,25,26,23,24,17,18,19,20,12,16,21,22,15,11,13,14,7,1,2,3,4,5,6,10,9,8/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,26.2/rA:40FFFFFFFON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s11;s1s2s3s11;s4s5s6s11;s9s12;s15;s16;s16;s17;s18;s7s19s20;s10;s22;s22;s23;s24;s25s26;s12;s12;s8;s17;s18;s10;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265231 0.000000 2.264547 2.259760 0.000000 4.350030 4.293081 4.885911 0.000000 2.809849 3.386637 4.314688 2.265895 0.000000 3.756101 2.746484 4.289887 2.256008 2.268236 0.000000 6.986854 8.812983 6.909320 9.351301 8.696233 10.106176 0.000000 3.707194 2.943377 2.812380 2.862903 3.666541 2.799093 8.524266 0.000000 4.484856 4.737159 3.176522 4.453387 5.164842 5.191832 6.576629 2.604766 0.000000 5.560312 5.764944 3.945585 5.776006 6.511069 6.462862 6.441604 3.752773 1.363055 0.000000 2.491903 2.488315 2.448288 2.441229 2.468436 2.478816 7.787688 1.433637 2.919025 4.226536 0.000000 2.908046 3.831151 3.029899 2.868336 2.970488 3.809774 6.584021 2.505534 2.406604 3.705165 1.570042 0.000000 1.418169 1.398142 1.416273 3.819068 2.968447 3.051019 7.543503 2.442850 3.643861 4.736828 1.571840 2.571172 0.000000 3.105902 2.948646 3.813854 1.412385 1.419440 1.394620 8.916381 2.397470 4.292147 5.636497 1.561739 2.541610 2.575750 0.000000 3.645542 4.504504 2.923785 4.202547 4.452990 5.034288 5.702338 2.959693 1.329804 2.363269 2.585350 1.527836 3.191509 3.915278 0.000000 4.050641 5.393632 3.541346 5.449879 5.317426 6.263872 4.213615 4.380541 2.507191 2.932439 3.815933 2.611489 4.023265 5.090800 1.488889 0.000000 4.507199 5.729623 3.587139 6.622711 6.331856 7.112724 3.697621 5.089891 3.151532 3.094812 4.668784 3.779047 4.476317 6.084582 2.537752 1.425403 0.000000 4.631814 6.314027 4.709560 5.772208 5.529496 6.881820 3.696542 5.365442 3.652484 4.117628 4.589851 3.137642 4.917365 5.577705 2.523853 1.423024 2.450984 0.000000 5.408046 6.866791 4.766152 7.830828 7.352539 8.351282 2.417165 6.473034 4.517688 4.322749 5.943458 4.962505 5.634342 7.284984 3.833117 2.466941 1.410185 2.834417 0.000000 5.517439 7.368080 5.667858 7.121879 6.672129 8.156380 2.417193 6.694178 4.881902 5.108314 5.883085 4.491242 5.996274 6.866375 3.824055 2.466168 2.836135 1.409588 2.468817 0.000000 5.834290 7.582810 5.660435 8.014779 7.474483 8.786053 1.404990 7.133020 5.194692 5.156606 6.428281 5.216953 6.273890 7.594203 4.297356 2.808631 2.417436 2.416207 1.405974 1.406155 0.000000 6.669199 6.476589 4.860074 6.423242 7.452195 7.031619 7.685045 4.239207 2.427591 1.416370 5.080053 4.820931 5.657537 6.396330 3.657640 4.347522 4.415518 5.493081 5.570554 6.461521 6.460635 0.000000 7.812189 7.670477 5.901821 7.834493 8.805447 8.418405 7.860863 5.619776 3.693791 2.427857 6.426892 6.094245 6.863341 7.789181 4.790463 5.161170 4.932232 6.255336 5.846326 7.003068 6.793193 1.420526 0.000000 6.920111 6.345714 5.168486 5.978186 7.304615 6.514943 8.921300 3.835104 2.892919 2.484399 4.972360 5.023242 5.734897 6.078702 4.219835 5.247612 5.524374 6.365497 6.784917 7.488190 7.635677 1.418989 2.458107 0.000000 8.987513 8.593910 6.997856 8.707396 9.856128 9.225673 9.212804 6.465336 4.875124 3.724349 7.453700 7.271210 7.930941 8.734198 6.067340 6.547111 6.327416 7.633364 7.223421 8.395423 8.182289 2.450431 1.409506 2.832301 0.000000 8.226621 7.440249 6.391613 7.095245 8.550283 7.539847 10.125339 5.000726 4.301097 3.756984 6.249662 6.404969 6.980931 7.259663 5.628555 6.613018 6.793160 7.722335 7.994561 8.800569 8.887935 2.442688 2.819644 1.410348 2.440203 0.000000 9.180257 8.500178 7.218806 8.394072 9.752986 8.845861 10.268866 6.215061 5.129299 4.251767 7.387805 7.414468 7.991352 8.512491 6.428326 7.181436 7.148131 8.289176 8.198174 9.213708 9.141500 2.836321 2.451472 2.459223 1.414525 1.414531 0.000000 2.488581 4.016708 3.316412 3.330352 2.721129 4.157908 6.137199 3.431781 3.326092 4.520734 2.198493 1.101399 2.730573 2.849515 2.170369 2.669089 3.823075 2.833600 4.791611 4.043343 4.850221 5.749639 6.946687 6.071173 8.189618 7.465222 8.425650 0.000000 3.857549 4.608435 4.053267 2.347525 3.116299 3.919249 7.167148 2.808522 2.771583 4.047254 2.157005 1.105630 3.492136 2.606908 2.166507 3.264193 4.569550 3.518927 5.713356 4.908013 5.817602 5.018447 6.325720 5.059927 7.423855 6.386691 7.460899 1.785189 0.000000 4.105697 3.670942 2.858555 3.468682 4.367628 3.801300 7.944723 1.033462 1.655162 2.740161 1.982177 2.424160 2.919923 3.202405 2.344163 3.775310 4.439789 4.853614 5.845068 6.167510 6.548109 3.245849 4.636137 2.993359 5.546578 4.275961 5.409880 3.463949 2.726970 0.000000 4.497135 5.326747 3.076299 6.734953 6.500052 6.954554 4.579103 4.778933 3.002793 2.790107 4.577207 4.025839 4.223236 6.092806 2.759016 2.187806 1.095743 3.445527 2.166490 3.930214 3.409470 3.952682 4.430981 5.037832 5.767744 6.239043 6.560606 4.247211 4.891436 4.120802 0.000000 4.773458 6.435846 5.130865 5.181805 5.084091 6.563618 4.578825 5.299471 3.866640 4.541546 4.462047 2.910149 5.060802 5.194374 2.736014 2.184950 3.446540 1.095433 3.929840 2.165793 3.409111 5.847433 6.737118 6.538388 8.060906 7.896390 8.582498 2.566795 2.981441 4.880175 4.355960 0.000000 5.805817 6.308024 4.285740 6.470744 6.998146 7.200351 5.576180 4.587343 2.072408 1.027257 4.837666 4.099851 5.186522 6.281952 2.598349 2.596067 2.472164 3.710333 3.515911 4.477672 4.363370 2.109056 2.593994 3.392212 3.998276 4.549718 4.803869 4.727962 4.515682 3.615037 2.307688 4.317377 0.000000 6.041638 7.371399 5.226930 8.750176 8.209704 9.099659 2.642751 7.175818 5.260747 4.893777 6.726500 5.892075 6.246949 8.120003 4.726306 3.466417 2.191361 3.927496 1.093609 3.450111 2.171212 6.005779 6.085142 7.275444 7.395879 8.393127 8.459544 5.746203 6.698969 6.543571 2.517597 5.022848 4.046726 0.000000 6.226747 8.188278 6.629545 7.617249 7.127518 8.792295 2.642320 7.526977 5.801401 6.073278 6.639169 5.190393 6.823025 7.459862 4.713736 3.465589 3.929338 2.191672 3.450056 1.093479 2.171142 7.401436 7.935582 8.393391 9.308500 9.698787 10.120385 4.635541 5.465830 7.044883 5.023184 2.518053 5.458385 4.337054 0.000000 7.921542 8.030506 6.065159 8.366706 9.142333 8.979994 7.089200 6.200776 4.008165 2.646127 6.818517 6.320419 7.125744 8.251772 4.885165 4.929453 4.487869 5.955853 5.187851 6.504673 6.138268 2.187343 1.097655 3.453111 2.176684 3.917295 3.444725 7.047655 6.636194 5.201151 4.052744 6.566314 2.366031 5.321995 7.429837 0.000000 6.297776 5.636572 4.751619 4.958022 6.391224 5.509760 9.055016 2.934434 2.601344 2.745509 4.147957 4.350339 5.074291 5.112298 3.851251 5.099390 5.591482 6.167334 6.935746 7.409346 7.706483 2.187632 3.452335 1.092830 3.925006 2.173904 3.446068 5.438780 4.304845 2.211700 5.173930 6.205627 3.758563 7.531246 8.280839 4.361839 0.000000 9.885803 9.545409 7.863374 9.777095 10.877751 10.290728 9.543552 7.520768 5.829540 4.594691 8.470258 8.234310 8.874803 9.786018 6.957427 7.281039 6.923497 8.326799 7.664893 8.957596 8.629810 3.439650 2.168224 3.927738 1.095459 3.436623 2.181280 9.109482 8.412834 6.593711 6.367755 8.819297 4.686956 7.718590 9.852996 2.495301 5.020440 0.000000 8.629099 7.630340 6.886456 7.088847 8.693073 7.456759 11.070970 5.165571 4.962663 4.643969 6.511524 6.836947 7.319948 7.335243 6.269020 7.389122 7.672146 8.474253 8.927509 9.627902 9.796894 3.431319 3.915094 2.165059 3.435187 1.095464 2.178984 7.926728 6.730423 4.612484 7.118168 8.552579 5.512361 9.363291 10.504570 5.012746 2.488467 4.346119 0.000000 10.193908 9.392478 8.209163 9.273903 10.708406 9.676279 11.299423 7.132890 6.203668 5.346300 8.364433 8.456363 8.968443 9.429262 7.510328 8.275638 8.221790 9.375002 9.245885 10.288658 10.199355 3.930920 3.443837 3.449709 2.183002 2.183178 1.094602 9.482639 8.468624 6.386040 7.610965 9.653822 5.880066 9.464584 11.185967 4.349054 4.347631 2.518618 2.515341 0.000000 0.1681626 0.1482790 0.0910301 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= 283 283 284 284 284 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 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= 17766 NPrTT= 93271 LenC2= 14475 LenP2D= 44776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 285 285 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1537.03659255782 -1537.08149145109 -0.044898893267 -1537.42208140290 -0.340589951816 -1537.43016290351 -0.008081500611 -1537.45905603953 -0.028893136018 -1537.46629087758 -0.007234838050 -1537.46666050915 -0.000369631563 -1537.46667889312 -0.000018383970 -1537.46668608447 -0.000007191351 -1537.46695369596 -0.000267611493 -1537.46695919642 -0.000005500461 -1537.46695885461 0.000000341811 -1537.46695931940 -0.000000464788 -1537.46695933532 -0.000000015919 -1537.46695933695 -0.000000001637 -1537.46695933728 -0.000000000330 -1537.46695933732 -0.000000000035 -1537.46695934 17 1.532458557717e+03 -8.895521826331e+03 3.186633354628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 939524096 MDV= 939343619 LenX= 939343619 LenY= 939255562 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. -2.12604425e+00 -7.15175104e-01 -5.45759431e-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 9 9 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007155431 -0.074360109 0.003847356 0.053775274 0.039232745 0.019807148 -0.066526874 0.026083716 0.008997327 -0.012458941 -0.003903160 -0.069950754 0.022982469 -0.061429802 0.033848901 0.021516997 0.057531406 0.026271373 -0.019855298 -0.053445241 0.012340727 -0.019498017 0.027544627 -0.008611091 0.007413120 0.007208938 -0.008235242 -0.006535937 0.016776275 0.012359504 0.008173175 -0.002482980 0.000416591 0.009198748 -0.012662960 -0.013771295 0.009412595 0.001987041 -0.031324931 -0.029194153 0.002175847 0.014761172 0.007294305 -0.005377120 0.000630663 -0.003804263 0.011727315 -0.003228057 -0.001173929 0.005273004 0.008203966 0.001308788 0.000623402 -0.007162881 -0.000588983 -0.000925250 0.005284358 -0.000121571 -0.003199521 -0.004683237 0.012541467 0.033979527 -0.007703165 0.000250130 -0.021959342 -0.004000568 0.001460980 -0.001041815 -0.001472773 0.007609013 -0.002810413 -0.002622797 -0.010126424 -0.000081399 0.005292545 0.004231956 0.008283153 -0.002498255 -0.005836585 0.010342121 0.000944872 -0.002668069 0.006651910 0.002306086 0.004416241 0.003010654 0.007788251 0.003784740 -0.007406476 0.002774143 0.001165955 0.001860379 0.001119513 0.000261316 0.000912563 -0.002604798 0.000169447 -0.002289726 -0.001676390 -0.001087851 -0.003153515 0.001323278 -0.001259339 -0.003515325 0.000051065 -0.001540309 -0.006546778 0.001959223 0.002390242 -0.001508579 -0.001713496 -0.003185078 0.000070014 0.001790884 0.001520832 0.002638677 -0.001253893 -0.002571598 0.004186198 0.000394680 0.074360109 0.018630853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1537.51687022386 -1537.51691515613 -0.000044932267 -1537.51691511852 0.000000037609 -1537.51691541133 -0.000000292811 -1537.51691547197 -0.000000060634 -1537.51691548399 -0.000000012021 -1537.51691548497 -0.000000000980 -1537.51691548524 -0.000000000269 -1537.51691548522 0.000000000022 -1537.51691549 9 1.530633656031e+03 -8.816462854534e+03 3.148318109674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 939524096 MDV= 939343619 LenX= 939343619 LenY= 939255562 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.318065 -24.317144 -24.316705 -24.316538 -24.316296 -24.315301 -24.298249 -18.779155 -14.086226 -14.080389 -10.166554 -10.165020 -10.038811 -10.021120 -9.984039 -9.971751 -9.960227 -9.952941 -9.952478 -9.952459 -9.950047 -9.949658 -9.924244 -9.922074 -9.919858 -9.918423 -9.914064 -1.207621 -1.202558 -1.129572 -1.127757 -1.127048 -1.126044 -1.124072 -0.980359 -0.964982 -0.838814 -0.818355 -0.782526 -0.764732 -0.727809 -0.724345 -0.698538 -0.692090 -0.665998 -0.659388 -0.615251 -0.603354 -0.592176 -0.585415 -0.572357 -0.549916 -0.547395 -0.539536 -0.534492 -0.526223 -0.523159 -0.515310 -0.506566 -0.499414 -0.482647 -0.470386 -0.454906 -0.451257 -0.437975 -0.425828 -0.421357 -0.420484 -0.416342 -0.412928 -0.407186 -0.405133 -0.402268 -0.399258 -0.397347 -0.395390 -0.389618 -0.384982 -0.379150 -0.375702 -0.371742 -0.367684 -0.364373 -0.362499 -0.358093 -0.356944 -0.352564 -0.346201 -0.336656 -0.332921 -0.331075 -0.328552 -0.317967 -0.278104 -0.272534 -0.267438 -0.257177 -0.251240 -0.240909 -0.197432 -0.104759 -0.083597 -0.057123 -0.051890 -0.029207 -0.017160 0.002777 0.023194 0.029890 0.031288 0.033519 0.039730 0.050270 0.062968 0.078470 0.082758 0.089432 0.090214 0.097004 0.106611 0.114284 0.117641 0.123009 0.125083 0.129678 0.136256 0.140991 0.145232 0.156952 0.162197 0.171878 0.177049 0.183850 0.185840 0.190226 0.196834 0.206578 0.213080 0.222322 0.235513 0.240572 0.249047 0.254382 0.262937 0.267331 0.271024 0.272318 0.275503 0.287545 0.297957 0.304529 0.306850 0.307810 0.316129 0.318151 0.324948 0.327381 0.329082 0.336990 0.339789 0.345841 0.352887 0.357743 0.359642 0.367783 0.372517 0.374302 0.376943 0.383902 0.387420 0.392129 0.394585 0.407710 0.408442 0.416399 0.417288 0.424678 0.431555 0.439593 0.447161 0.458595 0.462506 0.466132 0.482419 0.492892 0.496141 0.502138 0.523783 0.544346 0.571343 0.578651 0.582470 0.593179 0.595832 0.609857 0.612555 0.621044 0.636506 0.638884 0.656307 0.668950 0.681993 0.693932 0.705998 0.713643 0.727116 0.752953 0.765146 0.779645 0.794463 0.812960 0.833900 0.839118 0.852888 0.861479 0.875639 0.879046 0.884437 0.895195 0.900569 0.914169 0.919161 0.929905 0.934323 0.946018 0.950659 0.962513 0.967773 0.974430 0.993111 1.002754 1.004322 1.009418 1.020247 1.043257 1.049383 1.056735 1.073970 1.075605 1.094814 1.108993 1.120717 1.129646 1.147590 1.156120 1.162502 1.167209 1.185106 1.190908 1.208000 1.221069 1.238773 1.275483 1.284689 1.327754 1.354865 1.390661 1.436165 1.463232 1.483808 1.523243 1.754573 1.835563 1.847272 1.906409 1.935723 1.947369 2.132015 2.151200 22.218904 22.259729 22.297059 22.363651 22.462369 22.516056 22.525587 22.530073 22.541567 22.559665 22.618293 22.632634 22.642652 22.649100 22.664788 22.732350 22.756437 31.459500 31.534114 41.565960 52.902798 52.916670 52.958920 52.965094 52.966926 53.027924 53.041180 37.166478 37.166606 37.166630 37.166427 37.166150 37.166060 37.167792 29.116155 22.045154 22.045515 15.964448 15.964762 15.958387 15.957570 15.954751 15.956737 15.954104 15.954382 15.954588 15.954788 15.954330 15.954328 15.955093 15.956253 15.956026 15.954947 15.956221 3.251900 3.324613 3.844235 3.667815 3.857370 3.887236 3.895983 2.106887 2.363570 1.724751 1.650496 1.635518 1.904535 1.811157 1.630520 1.770994 1.605786 1.869091 2.783627 1.870548 1.661881 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1.835901 1.888756 1.837210 1.972636 1.841149 1.726250 1.744169 1.708184 1.840124 2.014826 1.952923 1.601336 1.839746 2.115255 2.272623 1.946924 1.925883 2.272838 1.959216 2.123511 1.918120 1.867567 1.938721 2.184584 2.129253 2.386867 2.031124 2.068767 2.259950 2.220274 2.656532 2.304419 2.950344 2.302512 2.586386 2.383859 3.280613 2.296010 1.910584 2.066114 2.304213 2.236114 2.637082 2.871841 2.723433 2.749784 2.587631 2.877529 2.960658 2.748793 3.147773 3.100750 2.937704 2.803858 2.931218 3.139019 2.875637 3.196668 2.904470 2.924335 2.969105 3.071859 3.004966 3.088078 3.071765 3.055649 2.933660 2.976006 3.090897 3.078273 3.153422 3.066597 3.065859 3.218607 3.134141 3.335037 3.132441 3.000843 3.344732 3.204161 3.077753 3.105240 3.284710 2.753580 3.188585 3.105952 2.843131 2.968399 2.934175 3.457082 3.231615 3.207125 2.832971 2.727872 3.066822 2.878881 3.015149 3.154134 3.037011 3.194798 3.659825 4.005480 5.533767 6.298059 6.157199 6.418479 6.491538 6.433887 6.494487 6.448726 57.398639 57.410440 57.401044 57.391040 57.410958 57.402519 57.408294 57.408036 57.405753 57.404755 57.392411 57.398512 57.385551 57.397020 57.393768 57.381836 57.381239 80.093104 80.044161 105.842468 135.439326 135.438298 135.432195 135.431316 135.434278 135.434897 135.432613 1.530633656031D+03 PT10322.200S 2018-04-21T11:23:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F F F F F F F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.131162 -0.109650 -0.130949 -0.123944 -0.127273 -0.101000 -0.162610 -0.425096 0.000647 -0.437440 -0.006803 -0.571917 0.351843 0.329579 -0.034078 0.277908 -0.327620 -0.321769 -0.391961 -0.391103 0.334256 0.482476 -0.438844 -0.347047 -0.193455 -0.201765 -0.258648 0.264029 0.274966 0.391295 0.272286 0.252681 0.297513 0.267631 0.265116 0.230146 0.241368 0.230930 0.233753 0.235711 0.00000 -24.31530 -24.29825 -18.77915 -14.08623 -14.08039 -10.16655 -10.16502 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1.22107 1.23877 1.27548 1.28469 1.32775 1.35487 1.39066 1.43616 1.46323 1.48381 1.52324 1.75457 1.83556 1.84727 1.90641 1.93572 1.94737 2.13201 2.15120 22.21890 22.25973 22.29706 22.36365 22.46237 22.51606 22.52559 22.53007 22.54157 22.55966 22.61829 22.63263 22.64265 22.64910 22.66479 22.73235 22.75644 31.45950 31.53411 41.56596 52.90280 52.91667 52.95892 52.96509 52.96693 53.02792 53.04118 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 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6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13103 0.86123 1.03156 0.91094 1.35972 1.13244 1.41567 0.47088 0.34578 0.49720 1.13104 0.86120 1.03455 0.90542 1.28628 1.29852 1.32454 0.42162 0.42656 0.43703 1.13103 0.86123 1.03111 0.91133 1.17395 1.40947 1.32614 0.36901 0.49889 0.44744 1.13103 0.86122 1.03224 0.90806 1.40770 1.39140 1.11028 0.48884 0.49027 0.32942 1.13104 0.86122 1.03166 0.91122 1.30376 1.19460 1.40905 0.43281 0.38169 0.50007 1.13104 0.86119 1.03435 0.90792 1.31086 1.23010 1.36830 0.42660 0.38746 0.46378 1.13099 0.86131 1.02695 0.91632 1.35430 1.15375 1.40719 0.48042 0.36999 0.49230 1.13233 0.85938 0.94228 0.93061 1.07182 1.04224 1.33024 0.25801 0.32748 0.51783 1.15967 0.83035 0.86936 0.79785 0.89110 1.12364 0.91800 0.04510 0.18313 0.30480 1.15909 0.83113 0.81995 0.77421 0.90726 1.00124 1.19684 0.12268 0.20308 0.44265 1.17442 0.81392 0.73947 0.54483 0.85058 0.81860 0.85797 0.06416 0.04856 0.06665 1.17419 0.81408 0.71513 0.72904 0.86255 0.91579 0.91980 0.09882 0.18951 0.18605 1.17493 0.81371 0.82156 0.29452 0.68742 0.70000 0.88016 0.07633 0.07815 0.08643 1.17489 0.81371 0.81452 0.31237 0.83897 0.69438 0.74275 0.08452 0.07328 0.08987 1.17430 0.81403 0.75165 0.41251 0.88095 0.86436 0.82952 -0.02067 -0.03925 0.20120 1.17432 0.81393 0.74980 0.45426 0.82987 0.89466 0.88870 0.16823 -0.11625 -0.16513 1.17438 0.81400 0.75061 0.56268 0.79727 0.92390 0.89151 0.19059 0.14782 0.11093 1.17439 0.81401 0.75323 0.56238 0.80914 0.89840 0.89964 0.20718 0.02903 0.18108 1.17435 0.81411 0.75033 0.55654 0.82469 0.89812 0.90762 0.22533 0.05473 0.17009 1.17435 0.81411 0.75077 0.55286 0.81122 0.93446 0.88452 0.18034 0.14656 0.12223 1.17455 0.81398 0.78329 0.32437 0.82622 0.72432 0.92953 0.12963 0.00717 -0.04397 1.17440 0.81413 0.77008 0.28149 0.90980 0.84121 0.82362 -0.13145 -0.11821 0.14978 1.17433 0.81417 0.74679 0.54309 0.89204 0.93006 0.80921 0.08045 0.18051 0.25220 1.17433 0.81415 0.75016 0.53022 0.93532 0.89413 0.80247 0.16234 0.04642 0.23704 1.17443 0.81417 0.75779 0.51617 0.92819 0.90541 0.76752 0.14143 -0.04112 0.22599 1.17443 0.81413 0.75744 0.52883 0.90737 0.92896 0.76258 -0.00279 0.10466 0.22466 1.17440 0.81420 0.75377 0.52900 0.90360 0.92476 0.78098 0.04778 0.10661 0.22423 0.50715 0.21934 0.50434 0.21622 0.44405 0.16876 0.51333 0.19810 0.51447 0.23543 0.49096 0.18720 0.50837 0.22453 0.50830 0.22627 0.51459 0.26404 0.51414 0.23537 0.51557 0.25609 0.51505 0.25292 0.51510 0.25145 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 F F F F F F F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.156458 -0.126760 -0.159601 -0.150468 -0.157123 -0.121595 -0.193520 -0.412227 -0.122978 -0.458122 0.020846 -0.604958 0.386789 0.360739 0.131381 0.307607 -0.363680 -0.328473 -0.375907 -0.371426 0.330923 0.485159 -0.422840 -0.346588 -0.189970 -0.200271 -0.259340 0.273509 0.279436 0.387195 0.288566 0.250099 0.321839 0.267097 0.265432 0.221370 0.250492 0.228340 0.232035 0.233447 0.00000 -2.34764473e+00 -8.63144701e-01 -5.96354186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9671 -2.1939 -1.5158 6.5358 -160.9665 -155.9188 -154.4684 -11.6286 -6.7388 4.2172 -3.8486 1.1991 2.6495 -11.6286 -6.7388 4.2172 -107.8451 109.9544 20.8578 -7.0472 23.2029 30.6396 1.0240 -28.3034 -34.1836 7.3318 -6640.2717 -6313.1726 -1032.6966 44.3984 14.1980 -156.5668 307.9100 69.9853 196.5408 -2159.0434 -1369.2917 -1179.8535 84.7209 45.0955 143.5426 0 -1537.5169155 5.698E-9 4.7E-5 -2.8613615,0.8915379,1.9698236,-8.6455856,-5.0101401,3.1353498 C01 [X(C17H13F7N2O1)] -2.3476447 -0.8631447 -0.5963542 @ 0.000005855 -0.000013996 -0.000020259 -0.000004621 0.000008957 -0.000035767 0.000046963 -0.000003964 -0.000049679 -0.000041142 -0.000008972 -0.000018305 0.000009791 -0.000065853 0.000024984 -0.000054935 -0.000054951 -0.000014104 -0.000010254 -0.000029355 0.000004786 0.000137016 -0.000095450 -0.000005992 0.000101931 -0.000005020 0.000025752 -0.000053939 -0.000053789 -0.000027085 -0.000100600 0.000140239 -0.000025318 -0.000107993 -0.000047149 0.000006144 -0.000038861 -0.000024405 0.000192886 0.000128758 0.000139377 0.000013172 0.000059359 0.000051917 -0.000015477 0.000008826 -0.000103170 -0.000059559 -0.000030655 -0.000006233 0.000068621 0.000026985 0.000042094 0.000008704 0.000019535 0.000057462 -0.000013108 0.000000015 0.000025140 0.000018904 0.000010571 0.000001955 -0.000022191 -0.000066535 0.000144460 0.000014751 0.000036067 -0.000027601 -0.000004733 0.000017850 -0.000064810 -0.000003424 -0.000015542 0.000000528 -0.000001108 -0.000009320 0.000030949 -0.000000973 0.000011141 -0.000007476 -0.000006652 0.000005414 0.000011922 -0.000012313 0.000027649 0.000023028 -0.000017920 -0.000073939 -0.000019354 -0.000024293 0.000003108 -0.000021551 0.000001873 -0.000009820 -0.000006670 0.000006384 -0.000030174 0.000010234 -0.000005953 -0.000000195 -0.000011628 0.000004719 -0.000005927 -0.000010799 -0.000001381 -0.000004319 -0.000006300 -0.000001707 0.000002293 0.000001524 0.000001355 0.000000878 0.000001058 -0.000003262 0.000001217 -0.000003682 -0.000002558 -0.000002454 0.000001333 0.000000086 381.1835223999998 AuxInfo=1/0/N:27,25,26,23,24,17,18,19,20,12,16,21,22,15,11,13,14,7,1,2,3,4,5,6,10,9,8/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,26.2/rA:40FFFFFFFON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s11;s1s2s3s11;s4s5s6s11;s9s12;s15;s16;s16;s17;s18;s7s19s20;s10;s22;s22;s23;s24;s25s26;s12;s12;s8;s17;s18;s10;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000297774 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H13F7N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.1835223999998 0 1 AuxInfo=1/0/N:27,25,26,23,24,17,18,19,20,12,16,21,22,15,11,13,14,7,1,2,3,4,5,6,10,9,8/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,26.2/rA:40FFFFFFFON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s11;s1s2s3s11;s4s5s6s11;s9s12;s15;s16;s16;s17;s18;s7s19s20;s10;s22;s22;s23;s24;s25s26;s12;s12;s8;s17;s18;s10;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8591.inp" -scrdir="/scratch/" chk=000297774-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 000297774 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 19 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000056 0.124703 0.027200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.249845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2599.9941363542 296 700 296 100 100 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 0 381.1835223999998 AuxInfo=1/0/N:27,25,26,23,24,17,18,19,20,12,16,21,22,15,11,13,14,7,1,2,3,4,5,6,10,9,8/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,26.2/rA:40FFFFFFFON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s11;s1s2s3s11;s4s5s6s11;s9s12;s15;s16;s16;s17;s18;s7s19s20;s10;s22;s22;s23;s24;s25s26;s12;s12;s8;s17;s18;s10;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265231 0.000000 2.264547 2.259760 0.000000 4.350030 4.293082 4.885911 0.000000 2.809848 3.386637 4.314687 2.265895 0.000000 3.756101 2.746484 4.289886 2.256008 2.268235 0.000000 6.986855 8.812983 6.909321 9.351302 8.696233 10.106175 0.000000 3.707194 2.943377 2.812379 2.862904 3.666540 2.799093 8.524266 0.000000 4.484856 4.737159 3.176522 4.453387 5.164842 5.191832 6.576629 2.604767 0.000000 5.560313 5.764945 3.945586 5.776007 6.511069 6.462862 6.441604 3.752774 1.363055 0.000000 2.491904 2.488316 2.448288 2.441230 2.468436 2.478816 7.787688 1.433636 2.919025 4.226536 0.000000 2.908046 3.831151 3.029899 2.868336 2.970488 3.809773 6.584021 2.505534 2.406604 3.705166 1.570042 0.000000 1.418170 1.398142 1.416272 3.819068 2.968447 3.051019 7.543503 2.442850 3.643862 4.736829 1.571841 2.571173 0.000000 3.105902 2.948646 3.813853 1.412386 1.419440 1.394619 8.916381 2.397470 4.292147 5.636497 1.561739 2.541610 2.575750 0.000000 3.645542 4.504504 2.923785 4.202547 4.452990 5.034287 5.702338 2.959693 1.329804 2.363270 2.585349 1.527836 3.191509 3.915278 0.000000 4.050641 5.393632 3.541346 5.449879 5.317426 6.263872 4.213615 4.380541 2.507191 2.932440 3.815933 2.611489 4.023265 5.090800 1.488890 0.000000 4.507200 5.729624 3.587140 6.622711 6.331857 7.112724 3.697621 5.089891 3.151533 3.094812 4.668785 3.779047 4.476318 6.084583 2.537753 1.425404 0.000000 4.631815 6.314028 4.709560 5.772208 5.529496 6.881820 3.696543 5.365443 3.652484 4.117628 4.589851 3.137643 4.917365 5.577706 2.523853 1.423024 2.450985 0.000000 5.408046 6.866790 4.766151 7.830828 7.352538 8.351281 2.417166 6.473033 4.517688 4.322749 5.943458 4.962505 5.634342 7.284983 3.833117 2.466941 1.410184 2.834417 0.000000 5.517440 7.368081 5.667859 7.121880 6.672130 8.156380 2.417192 6.694179 4.881902 5.108315 5.883086 4.491242 5.996275 6.866376 3.824056 2.466168 2.836136 1.409589 2.468818 0.000000 5.834291 7.582811 5.660435 8.014780 7.474484 8.786053 1.404989 7.133020 5.194693 5.156607 6.428281 5.216954 6.273890 7.594204 4.297357 2.808632 2.417436 2.416208 1.405974 1.406155 0.000000 6.669200 6.476590 4.860075 6.423243 7.452196 7.031619 7.685045 4.239208 2.427591 1.416370 5.080053 4.820931 5.657537 6.396331 3.657640 4.347523 4.415518 5.493081 5.570554 6.461521 6.460636 0.000000 7.812190 7.670477 5.901822 7.834494 8.805447 8.418405 7.860863 5.619776 3.693791 2.427856 6.426892 6.094245 6.863341 7.789181 4.790463 5.161170 4.932232 6.255336 5.846326 7.003069 6.793193 1.420526 0.000000 6.920111 6.345713 5.168485 5.978186 7.304615 6.514942 8.921300 3.835103 2.892918 2.484398 4.972359 5.023242 5.734896 6.078701 4.219834 5.247612 5.524374 6.365496 6.784916 7.488191 7.635677 1.418989 2.458108 0.000000 8.987514 8.593910 6.997856 8.707397 9.856127 9.225672 9.212803 6.465335 4.875123 3.724348 7.453699 7.271209 7.930941 8.734198 6.067341 6.547110 6.327415 7.633363 7.223421 8.395423 8.182289 2.450431 1.409506 2.832301 0.000000 8.226621 7.440249 6.391614 7.095246 8.550283 7.539847 10.125339 5.000726 4.301097 3.756984 6.249661 6.404969 6.980931 7.259663 5.628555 6.613018 6.793160 7.722334 7.994561 8.800570 8.887935 2.442687 2.819644 1.410348 2.440203 0.000000 9.180257 8.500179 7.218806 8.394073 9.752986 8.845860 10.268866 6.215061 5.129299 4.251766 7.387805 7.414468 7.991353 8.512491 6.428327 7.181436 7.148131 8.289175 8.198174 9.213708 9.141501 2.836321 2.451472 2.459224 1.414526 1.414531 0.000000 2.488582 4.016708 3.316411 3.330352 2.721128 4.157907 6.137199 3.431781 3.326092 4.520734 2.198493 1.101399 2.730573 2.849515 2.170368 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3.866640 4.541546 4.462047 2.910149 5.060803 5.194375 2.736014 2.184950 3.446540 1.095433 3.929840 2.165793 3.409111 5.847433 6.737119 6.538387 8.060906 7.896390 8.582498 2.566795 2.981442 4.880175 4.355960 0.000000 5.805817 6.308024 4.285740 6.470744 6.998146 7.200350 5.576180 4.587343 2.072408 1.027257 4.837666 4.099851 5.186522 6.281952 2.598349 2.596067 2.472164 3.710333 3.515911 4.477673 4.363370 2.109056 2.593994 3.392211 3.998276 4.549717 4.803869 4.727962 4.515682 3.615036 2.307688 4.317378 0.000000 6.041639 7.371399 5.226931 8.750177 8.209704 9.099659 2.642751 7.175818 5.260747 4.893777 6.726500 5.892076 6.246949 8.120003 4.726307 3.466417 2.191361 3.927496 1.093609 3.450112 2.171212 6.005779 6.085142 7.275444 7.395879 8.393127 8.459544 5.746204 6.698969 6.543571 2.517598 5.022848 4.046726 0.000000 6.226748 8.188279 6.629545 7.617249 7.127518 8.792295 2.642320 7.526977 5.801401 6.073278 6.639169 5.190393 6.823026 7.459863 4.713736 3.465589 3.929338 2.191672 3.450057 1.093478 2.171143 7.401437 7.935582 8.393391 9.308500 9.698787 10.120385 4.635541 5.465830 7.044884 5.023184 2.518053 5.458385 4.337054 0.000000 7.921542 8.030506 6.065159 8.366706 9.142333 8.979993 7.089199 6.200776 4.008165 2.646126 6.818517 6.320418 7.125743 8.251772 4.885165 4.929453 4.487868 5.955852 5.187851 6.504672 6.138268 2.187343 1.097655 3.453111 2.176685 3.917295 3.444726 7.047655 6.636194 5.201150 4.052744 6.566314 2.366030 5.321994 7.429837 0.000000 6.297777 5.636572 4.751619 4.958023 6.391224 5.509759 9.055017 2.934434 2.601344 2.745509 4.147957 4.350339 5.074291 5.112298 3.851251 5.099391 5.591483 6.167334 6.935745 7.409347 7.706483 2.187632 3.452335 1.092829 3.925005 2.173904 3.446068 5.438780 4.304845 2.211700 5.173930 6.205628 3.758563 7.531246 8.280839 4.361839 0.000000 9.885803 9.545410 7.863375 9.777097 10.877752 10.290728 9.543552 7.520769 5.829541 4.594691 8.470258 8.234311 8.874804 9.786018 6.957428 7.281039 6.923497 8.326799 7.664893 8.957597 8.629811 3.439650 2.168225 3.927739 1.095460 3.436623 2.181280 9.109483 8.412835 6.593711 6.367756 8.819298 4.686956 7.718590 9.852996 2.495303 5.020441 0.000000 8.629100 7.630340 6.886456 7.088848 8.693072 7.456759 11.070970 5.165571 4.962663 4.643969 6.511523 6.836946 7.319948 7.335243 6.269020 7.389122 7.672146 8.474253 8.927508 9.627902 9.796894 3.431319 3.915094 2.165060 3.435187 1.095464 2.178984 7.926728 6.730423 4.612484 7.118168 8.552579 5.512361 9.363291 10.504570 5.012746 2.488467 4.346120 0.000000 10.193908 9.392478 8.209163 9.273904 10.708406 9.676278 11.299423 7.132889 6.203668 5.346299 8.364433 8.456362 8.968443 9.429261 7.510328 8.275638 8.221790 9.375002 9.245885 10.288658 10.199356 3.930919 3.443837 3.449709 2.183002 2.183177 1.094602 9.482639 8.468624 6.386040 7.610965 9.653822 5.880065 9.464584 11.185967 4.349055 4.347631 2.518618 2.515341 0.000000 C17H13F7N2O 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 0 381.1835223999998 AuxInfo=1/0/N:27,25,26,23,24,17,18,19,20,12,16,21,22,15,11,13,14,7,1,2,3,4,5,6,10,9,8/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,26.2/rA:40FFFFFFFON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s11;s1s2s3s11;s4s5s6s11;s9s12;s15;s16;s16;s17;s18;s7s19s20;s10;s22;s22;s23;s24;s25s26;s12;s12;s8;s17;s18;s10;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1681626 0.1482790 0.0910301 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= 17766 NPrTT= 93271 LenC2= 14475 LenP2D= 44776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 285 285 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1537.06408374419 -1536.99856568094 0.065518063249 -1537.47106870453 -0.472503023586 -1537.50211311018 -0.031044405651 -1537.51338829492 -0.011275184746 -1537.51656906078 -0.003180765856 -1537.51685525377 -0.000286192991 -1537.51689524315 -0.000039989378 -1537.51690535985 -0.000010116700 -1537.51686301266 0.000042347190 -1537.51686867460 -0.000005661948 -1537.51686761016 0.000001064442 -1537.51686883245 -0.000001222289 -1537.51686889665 -0.000000064194 -1537.51686889839 -0.000000001742 -1537.51686889855 -0.000000000162 -1537.51686889857 -0.000000000017 -1537.51686890 17 1.530633926069e+03 -8.816462863339e+03 3.148317932017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285514 IEndB= 285514 NGot= 939524096 MDV= 939343135 LenX= 939343135 LenY= 939255078 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. 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.94D+02 1.58D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.57D+02 2.16D+00. 120 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 8.24D-01 6.87D-02. 120 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 7.50D-04 2.28D-03. 106 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.46D-07 2.76D-05. 21 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.90D-11 3.35D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 5.80D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 610 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.386 -45.780 289.474 28.610 -1.350 134.645 458.278 -91.656 547.904 84.408 -4.388 252.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5944.700S 2018-04-21T11:48:28.000+02:00 -24.31805 -24.31715 -24.31671 -24.31652 -24.31629 -24.31531 -24.29826 -18.77915 -14.08623 -14.08040 -10.16655 -10.16501 -10.03879 -10.02112 -9.98403 -9.97175 -9.96023 -9.95295 -9.95247 -9.95247 -9.95006 -9.94966 -9.92425 -9.92208 -9.91986 -9.91843 -9.91407 -1.20762 -1.20256 -1.12957 -1.12776 -1.12705 -1.12604 -1.12407 -0.98036 -0.96498 -0.83882 -0.81836 -0.78253 -0.76473 -0.72781 -0.72435 -0.69854 -0.69209 -0.66600 -0.65939 -0.61525 -0.60336 -0.59218 -0.58542 -0.57236 -0.54991 -0.54740 -0.53953 -0.53449 -0.52622 -0.52316 -0.51531 -0.50657 -0.49942 -0.48264 -0.47039 -0.45491 -0.45126 -0.43798 -0.42583 -0.42136 -0.42049 -0.41635 -0.41293 -0.40719 -0.40513 -0.40227 -0.39926 -0.39734 -0.39539 -0.38962 -0.38498 -0.37914 -0.37570 -0.37174 -0.36769 -0.36437 -0.36250 -0.35809 -0.35694 -0.35256 -0.34620 -0.33666 -0.33292 -0.33108 -0.32855 -0.31797 -0.27811 -0.27254 -0.26744 -0.25717 -0.25124 -0.24091 -0.19743 -0.10477 -0.08360 -0.05713 -0.05189 -0.02921 -0.01714 0.00279 0.02319 0.02990 0.03129 0.03354 0.03973 0.05027 0.06297 0.07847 0.08275 0.08943 0.09021 0.09700 0.10659 0.11428 0.11764 0.12301 0.12508 0.12968 0.13626 0.14099 0.14523 0.15696 0.16219 0.17188 0.17707 0.18385 0.18584 0.19022 0.19684 0.20656 0.21312 0.22235 0.23552 0.24058 0.24903 0.25439 0.26288 0.26734 0.27102 0.27232 0.27550 0.28755 0.29795 0.30450 0.30689 0.30782 0.31614 0.31820 0.32492 0.32736 0.32909 0.33700 0.33980 0.34586 0.35289 0.35774 0.35962 0.36778 0.37250 0.37432 0.37694 0.38389 0.38742 0.39213 0.39451 0.40773 0.40844 0.41640 0.41730 0.42469 0.43159 0.43959 0.44717 0.45860 0.46253 0.46618 0.48241 0.49290 0.49616 0.50214 0.52384 0.54435 0.57133 0.57867 0.58246 0.59316 0.59582 0.60984 0.61256 0.62105 0.63655 0.63887 0.65630 0.66895 0.68202 0.69394 0.70599 0.71365 0.72711 0.75294 0.76515 0.77963 0.79448 0.81295 0.83390 0.83911 0.85289 0.86148 0.87565 0.87904 0.88444 0.89519 0.90057 0.91416 0.91918 0.92991 0.93431 0.94602 0.95067 0.96250 0.96777 0.97441 0.99308 1.00274 1.00431 1.00943 1.02025 1.04326 1.04938 1.05672 1.07397 1.07560 1.09482 1.10898 1.12072 1.12965 1.14757 1.15613 1.16250 1.16722 1.18511 1.19089 1.20803 1.22106 1.23878 1.27548 1.28469 1.32777 1.35486 1.39067 1.43616 1.46322 1.48379 1.52326 1.75457 1.83558 1.84727 1.90641 1.93574 1.94738 2.13205 2.15119 22.21891 22.25972 22.29706 22.36366 22.46237 22.51607 22.52558 22.53007 22.54156 22.55966 22.61829 22.63264 22.64265 22.64910 22.66478 22.73234 22.75643 31.45949 31.53411 41.56597 52.90280 52.91667 52.95892 52.96510 52.96692 53.02793 53.04118 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 F F F F F F F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.156515 -0.126791 -0.159640 -0.150497 -0.157152 -0.121582 -0.193514 -0.412281 -0.123098 -0.458103 0.021148 -0.604885 0.386827 0.360708 0.131342 0.307644 -0.363631 -0.328397 -0.375883 -0.371455 0.330893 0.485162 -0.422883 -0.346455 -0.189979 -0.200289 -0.259303 0.273414 0.279369 0.387207 0.288551 0.250082 0.321815 0.267105 0.265447 0.221347 0.250475 0.228340 0.232022 0.233433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F F F F F O N N C C C C C C C C C C C C C C C C C -0.156515 -0.126791 -0.159640 -0.150497 -0.157152 -0.121582 -0.193514 -0.025074 -0.123098 -0.136288 0.021148 -0.052102 0.386827 0.360708 0.131342 0.307644 -0.075080 -0.078314 -0.108778 -0.106008 0.330893 0.485162 -0.201536 -0.095979 0.038361 0.031733 -0.025871 0.00000 2.07871913e+00 1.31213754e+00 -7.54508211e-01 2.53386023e+02 -4.57795190e+01 2.89474426e+02 2.86104352e+01 -1.34968835e+00 1.34645327e+02 -8.1756 -6.8396 -3.4064 0.0007 0.0012 0.0013 9.9249 17.1100 28.4796 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 9.3145 17.0716 28.4571 32.3393 33.2566 43.9400 51.1725 68.2536 82.3279 129.2121 140.2417 155.4253 173.5542 196.3177 202.5840 230.2251 239.8966 257.4611 280.5326 289.3696 299.4603 311.1163 318.8024 349.7205 380.2417 404.1061 405.2085 409.0756 429.9120 456.3795 460.5788 467.3057 487.6653 504.0804 513.7382 539.2372 551.3058 568.6748 590.9845 612.9994 614.1550 622.9122 637.4869 659.5774 685.3534 692.5126 719.8860 739.6269 760.3795 805.8879 820.8387 825.5731 829.4223 841.8388 850.2588 858.2111 897.0006 926.2394 953.4992 965.9073 968.9111 981.2347 985.0759 988.5852 995.7416 1003.5163 1023.6395 1032.2735 1045.0412 1059.3757 1084.1496 1092.3458 1100.7486 1110.9156 1150.6442 1160.2972 1168.8047 1174.2030 1177.2086 1187.6458 1208.6330 1246.0091 1281.0737 1297.1588 1308.9848 1322.5811 1337.2808 1359.8309 1384.8842 1407.8097 1435.4971 1457.7976 1482.9325 1490.9757 1495.7094 1528.3706 1570.2122 1587.5956 1602.0181 1607.6299 1615.2736 2797.0557 3018.1329 3099.2342 3115.5393 3137.6176 3139.5471 3144.8500 3148.3408 3167.6676 3176.9066 3180.3095 3180.7984 3440.3048 12.0632 10.9538 4.6200 6.8496 6.3426 10.3624 4.7724 12.3248 7.2668 7.6348 11.3267 7.2965 7.2823 8.9956 8.8287 5.8412 6.1962 9.6848 8.9873 5.6537 10.6373 7.3433 9.9342 3.5603 5.8836 8.7743 3.0606 2.9568 5.6264 9.6875 8.9715 8.8513 14.7195 2.8535 3.9766 2.1929 8.1993 4.0306 3.2179 6.3483 5.2199 7.8453 6.6818 5.7953 7.7257 1.9048 4.6289 5.0022 1.7263 6.4164 1.1690 1.2565 1.2493 1.5825 4.8312 4.5619 1.4527 3.5333 1.3913 1.3680 1.3355 6.0678 7.3278 1.3404 3.5289 3.1146 2.2043 5.9340 7.4438 7.5532 4.5006 1.9244 3.4968 1.6083 4.6068 1.5250 3.3661 1.1944 3.9351 1.1429 2.1261 1.9946 2.2343 1.3035 1.7404 1.4041 1.9199 5.2945 6.3107 3.6879 2.2170 1.1127 1.8695 2.5525 2.0236 1.4218 4.9094 7.5703 5.2683 6.1974 6.1886 1.0705 1.0638 1.0981 1.0885 1.0867 1.0904 1.0902 1.0929 1.0970 1.0956 1.0964 1.0976 1.0756 0.0006 0.0019 0.0022 0.0042 0.0041 0.0118 0.0074 0.0338 0.0290 0.0751 0.1313 0.1038 0.1292 0.2043 0.2135 0.1824 0.2101 0.3782 0.4167 0.2789 0.5620 0.4188 0.5949 0.2566 0.5012 0.8442 0.2961 0.2915 0.6127 1.1888 1.1213 1.1388 2.0625 0.4272 0.6184 0.3757 1.4683 0.7680 0.6622 1.4055 1.1600 1.7936 1.5999 1.4854 2.1380 0.5382 1.4134 1.6123 0.5881 2.4552 0.4641 0.5046 0.5064 0.6608 2.0578 1.9797 0.6887 1.7860 0.7452 0.7520 0.7387 3.4421 4.1895 0.7718 2.0615 1.8480 1.3609 3.7255 4.7897 4.9944 3.1167 1.3529 2.4963 1.1695 3.5936 1.2096 2.7094 0.9702 3.2130 0.9498 1.8299 1.8245 2.1604 1.2923 1.7569 1.4471 2.0229 5.7683 7.1310 4.3064 2.6916 1.3932 2.4222 3.3432 2.6672 1.9567 7.1318 11.2419 7.9662 9.4369 9.5134 4.9346 5.7093 6.2146 6.2251 6.3032 6.3326 6.3525 6.3828 6.4855 6.5148 6.5338 6.5428 7.5007 0.2007 0.4481 0.0714 0.0575 0.3502 0.2915 0.0589 0.3414 0.1030 3.8896 1.3116 2.4150 2.0263 1.7609 1.9647 1.1639 0.4066 0.4855 3.1822 0.7151 2.2555 1.5957 1.8651 18.7581 1.0122 3.3616 0.1323 0.8457 3.7957 3.8451 2.7392 6.3482 1.6318 19.2348 10.0293 34.3852 4.7705 52.9362 2.3516 1.3566 35.9834 17.4109 10.9071 16.2948 8.9180 42.2855 7.0978 7.6425 74.2727 21.7632 40.6926 11.3474 5.6715 51.5033 7.5778 55.0223 10.4901 113.1594 6.9559 0.4408 1.5690 18.3735 38.1773 6.2386 65.2615 18.0079 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