Gaussian 09 GINC-KIMIK2034 CBGUSER 000242046 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:26,25,24,22,23,19,17,14,15,16,11,20,13,18,8,21,9,6,7,12,10,5,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s1s3s9;s6;s2s7;s7;s8;s8;s9;s11;s12;s16s17;s13;s4s18s20;s14;s15;s22s23;s2;s4;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31629.inp" -scrdir="/scratch/" chk=000242046.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 000242046 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 22 22 23 23 24 25 25 25 26 26 26 5 10 12 25 10 21 26 6 7 8 9 11 12 13 14 15 10 16 17 27 18 20 28 22 29 23 30 19 31 19 32 21 33 34 21 35 24 36 24 37 38 39 40 41 42 43 44 1.4991 1.3975 1.3645 1.4518 1.1998 1.3713 1.45 1.5306 1.501 1.5172 1.4127 1.3851 1.4262 1.4008 1.4006 1.4038 1.4868 1.3859 1.4078 1.0882 1.3984 1.3952 1.0945 1.3981 1.0931 1.3966 1.0886 1.4065 1.0905 1.3964 1.0909 1.4044 1.0845 1.0896 1.4031 1.0826 1.3978 1.0887 1.3994 1.0882 1.0881 1.0931 1.0939 1.0989 1.098 1.0936 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 12 21 1 1 1 6 6 7 5 5 9 5 5 12 5 5 14 6 6 10 1 1 3 6 6 17 2 2 7 7 7 20 8 8 22 8 8 23 9 9 19 11 11 19 12 12 21 16 16 17 13 13 21 4 4 18 14 14 24 15 15 24 22 22 23 2 2 2 39 39 40 4 4 4 42 42 43 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 10 25 26 6 7 8 7 8 8 9 11 11 12 13 13 14 15 15 10 16 16 3 9 9 17 27 27 7 18 18 20 28 28 22 29 29 23 30 30 19 31 31 19 32 32 21 33 33 17 34 34 21 35 35 18 20 20 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.6834 118.6552 118.1229 102.5799 105.2454 107.524 114.9187 109.8709 115.4852 109.3494 130.0529 120.5911 121.7486 120.7793 117.3523 120.7768 119.2699 119.9403 108.7327 121.5897 129.6745 119.3272 107.6515 133.02 118.0715 121.3058 120.6216 114.6028 123.5863 121.8042 122.4331 119.4617 118.1051 119.9026 119.659 120.4317 119.8858 120.0664 120.0419 117.8538 120.9314 121.2147 121.2121 119.1186 119.6692 118.1454 122.7052 119.1458 120.6815 119.4145 119.9037 118.3188 119.9494 121.7272 112.6761 125.408 121.9157 120.1868 119.7184 120.0948 120.1641 119.8748 119.961 119.9159 120.077 120.007 110.3065 110.2142 101.1878 112.2755 111.2361 111.0924 101.7259 110.2647 110.2568 111.0933 111.0168 112.0288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 10 10 10 5 5 25 25 12 12 12 26 26 21 21 21 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 11 11 5 5 9 9 5 5 13 13 5 5 12 12 5 5 15 15 5 5 14 14 6 6 16 16 6 6 10 10 6 6 27 27 2 2 7 7 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 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 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 5 5 5 10 10 12 12 25 25 25 21 21 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 6 7 8 3 9 7 18 39 40 41 18 20 42 43 44 9 11 9 11 9 11 12 13 12 13 12 13 14 15 14 15 14 15 10 16 10 16 17 27 17 27 2 18 2 18 20 28 20 28 22 29 22 29 23 30 23 30 1 3 1 3 19 31 19 31 19 32 19 32 21 33 21 33 21 35 21 35 24 36 24 36 24 37 24 37 17 34 17 34 16 34 16 34 4 20 4 20 4 18 4 18 23 38 23 38 22 38 22 38 0.4774 -120.0707 116.3057 179.7836 -0.5803 177.6098 -3.319 63.3192 -61.2194 -178.8486 178.6768 -1.5092 -179.3245 62.7421 -61.4825 -0.1859 178.8661 113.4393 -67.5086 -114.3089 64.7432 -78.9925 96.9232 168.95 -15.1342 39.4085 -144.6758 -9.0518 172.2615 101.8632 -76.8235 -126.18 55.1333 -0.1432 179.2812 -179.3003 0.1241 -179.0489 0.5687 -0.0879 179.5297 -2.9369 177.9736 -178.9865 1.924 -178.1314 1.9497 -2.0414 178.0396 -178.0346 2.8992 0.6433 -178.4229 177.9893 -2.8991 -0.7085 178.403 0.4449 -179.989 -178.9181 0.648 -0.0035 -179.8955 179.2883 -0.6037 -0.065 179.7938 -179.6854 0.1734 179.9861 0.6809 -1.0076 179.6872 1.2349 -179.5341 -178.845 0.386 -0.0839 179.9268 178.975 -1.0143 0.2143 -179.9229 -178.8975 0.9653 -0.1494 -179.9191 179.7423 -0.0274 0.1872 179.9558 -179.6708 0.0978 179.9581 0.1367 -0.7114 179.4673 179.9671 -0.2351 0.7505 -179.4517 -0.4107 179.7423 179.5785 -0.2684 0.345 -179.808 -179.5177 0.3293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16213 LenP2D= 51117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.60D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00448 0.00660 0.00915 0.01006 0.01031 0.01310 0.01399 0.01446 0.01549 0.01756 0.01893 0.02002 0.02039 0.02044 0.02055 0.02065 0.02072 0.02072 0.02075 0.02090 0.02094 0.02100 0.02105 0.02107 0.02112 0.02116 0.02116 0.02119 0.02130 0.02134 0.02141 0.02154 0.02181 0.02627 0.04538 0.06092 0.08035 0.09909 0.09925 0.10598 0.10625 0.11671 0.14673 0.15597 0.15798 0.15954 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16037 0.16051 0.16575 0.20650 0.21889 0.21998 0.22002 0.22296 0.22408 0.23045 0.23464 0.23579 0.24247 0.24660 0.24903 0.24966 0.24993 0.25240 0.26135 0.26880 0.27908 0.29363 0.30614 0.32045 0.32783 0.33041 0.33817 0.33905 0.34330 0.34362 0.34388 0.34423 0.34458 0.34557 0.34721 0.34757 0.34872 0.34971 0.34997 0.35030 0.35041 0.35069 0.35472 0.35739 0.38068 0.38445 0.38973 0.40039 0.41437 0.41659 0.41708 0.41768 0.43044 0.43716 0.44588 0.44867 0.45256 0.45427 0.45578 0.45761 0.45884 0.46155 0.46643 0.46911 0.48620 0.50786 0.51327 0.95977 RFO step: Lambda=-3.01561940D-07. 1 2 0.00124064 0.00000089 0.00000065 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.88732 2.68794 2.63112 2.76681 2.35210 2.64909 2.76950 2.90322 2.88956 2.90865 2.66208 2.65928 2.71214 2.66338 2.67178 2.67661 2.80760 2.66361 2.67514 2.06866 2.66172 2.67107 2.06770 2.66920 2.06689 2.66798 2.07255 2.66857 2.06889 2.68428 2.07065 2.67578 2.06432 2.06966 2.67020 2.06504 2.67194 2.07106 2.67178 2.07126 2.07088 2.09246 2.09147 2.07741 2.07823 2.09232 2.09194 1.93204 2.06814 2.04987 1.78543 1.86328 1.90077 1.99214 1.91094 1.99658 1.91602 2.26814 2.09851 2.09582 2.13575 2.04989 2.11728 2.08014 2.08322 1.91303 2.13142 2.23824 2.13286 1.87603 2.27417 2.06414 2.11430 2.10463 2.02440 2.14949 2.10927 2.14127 2.07696 2.06495 2.09767 2.08448 2.10057 2.10158 2.08970 2.09156 2.05665 2.09676 2.12975 2.11578 2.08413 2.08325 2.09333 2.13129 2.05852 2.09974 2.09622 2.08719 2.06971 2.08929 2.12415 2.00182 2.17860 2.10276 2.10176 2.08747 2.09395 2.09736 2.09032 2.09549 2.08478 2.09943 2.09896 1.94314 1.93803 1.82914 1.91709 1.91713 1.91762 1.83450 1.94206 1.94124 1.91521 1.91567 1.91372 0.06337 -2.03426 2.08486 3.10001 -0.05697 3.10825 -0.02564 1.07851 -1.06351 -3.13307 3.12144 -0.01681 -3.13519 1.07607 -1.06313 -0.04668 3.05997 1.95876 -1.21778 -2.06078 1.04587 -1.16168 1.91529 -3.12088 -0.04391 0.94212 -2.26409 -0.37953 2.83915 1.55956 -1.50494 -2.46239 0.75629 0.01544 3.12596 -3.09515 0.01538 -3.11957 0.00628 -0.01605 3.10981 -0.03793 3.09616 -3.11802 0.01606 -3.09631 0.04073 -0.01773 3.11931 -3.06665 0.10761 -0.00228 -3.11121 3.06736 -0.10231 0.00133 3.11484 0.02566 -3.13300 -3.08243 0.04210 -0.00274 -3.13731 3.10158 -0.03298 0.00487 3.13940 -3.12107 0.01346 3.12730 -0.00493 -0.00623 -3.13847 0.00921 -3.14052 -3.12786 0.00560 0.00476 -3.13284 3.11338 -0.02422 -0.00282 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0.00022 -0.00014 0.00002 0.00003 -0.00005 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00002 0.00003 -0.00009 0.00003 -0.00002 -0.00004 0.00009 0.00010 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00066 0.00062 0.00101 -0.00060 -0.00050 -0.00116 -0.00125 0.00076 0.00082 0.00075 0.00032 0.00053 -0.00017 -0.00021 -0.00012 -0.00060 -0.00070 -0.00083 -0.00093 -0.00044 -0.00055 0.00058 -0.00037 0.00071 -0.00024 0.00004 -0.00090 0.00019 0.00036 0.00020 0.00037 0.00071 0.00088 0.00033 0.00053 0.00043 0.00063 -0.00039 -0.00002 -0.00050 -0.00014 -0.00058 -0.00049 0.00030 0.00039 0.00056 0.00074 -0.00038 -0.00020 -0.00003 -0.00003 -0.00020 -0.00020 -0.00007 -0.00025 0.00009 -0.00009 0.00011 0.00021 -0.00010 0.00000 -0.00036 -0.00009 -0.00013 0.00015 0.00014 0.00023 -0.00022 -0.00013 -0.00013 0.00044 -0.00022 0.00034 0.00019 0.00045 0.00000 0.00027 0.00019 0.00003 0.00019 0.00003 0.00003 0.00001 0.00021 0.00019 0.00000 0.00020 -0.00028 -0.00008 0.00011 -0.00009 0.00002 -0.00018 0.00022 0.00002 -0.00032 -0.00052 -0.00022 0.00000 -0.00050 -0.00027 -0.00007 -0.00013 0.00009 0.00003 -0.00004 0.00002 -0.00002 0.00003 0.00014 0.00011 0.00002 0.00005 0.00017 0.00008 -0.00002 0.00025 0.00045 -0.00025 -0.00015 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00008 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00006 -0.00002 0.00001 -0.00002 0.00007 -0.00001 0.00005 0.00008 0.00000 -0.00003 0.00009 0.00002 0.00007 0.00005 0.00007 0.00004 0.00004 0.00004 0.00004 0.00009 0.00010 -0.00001 0.00001 0.00011 0.00011 -0.00017 0.00006 -0.00015 0.00004 -0.00011 -0.00038 0.00022 0.00031 -0.00012 0.00000 -0.00003 0.00002 -0.00038 0.00030 0.00000 0.00009 -0.00011 0.00001 -0.00002 0.00002 0.00001 0.00015 0.00013 -0.00028 0.00002 0.00005 -0.00006 -0.00006 0.00018 -0.00012 0.00003 0.00015 -0.00018 -0.00004 -0.00014 0.00018 0.00005 0.00007 -0.00012 0.00000 0.00024 -0.00024 -0.00006 -0.00006 0.00013 0.00023 -0.00006 -0.00018 0.00001 -0.00020 0.00019 0.00004 -0.00014 0.00010 -0.00006 0.00026 -0.00020 0.00005 -0.00001 -0.00003 -0.00002 -0.00006 0.00008 -0.00004 0.00000 0.00004 0.00005 -0.00005 -0.00002 -0.00007 -0.00003 0.00013 0.00007 0.00001 0.00002 0.00002 0.00002 -0.00013 0.00022 0.00000 0.00044 -0.00044 -0.00022 -0.00108 -0.00090 0.00088 0.00097 0.00086 0.00020 0.00047 -0.00014 -0.00021 -0.00006 -0.00015 -0.00029 -0.00015 -0.00030 0.00014 -0.00001 0.00079 -0.00063 0.00069 -0.00072 0.00015 -0.00126 0.00064 0.00088 0.00064 0.00088 0.00113 0.00137 0.00002 0.00043 0.00015 0.00057 -0.00028 0.00026 -0.00044 0.00010 -0.00031 -0.00049 0.00103 0.00085 0.00074 0.00112 -0.00066 -0.00028 -0.00002 -0.00004 -0.00026 -0.00028 -0.00008 -0.00037 0.00015 -0.00014 0.00013 0.00038 -0.00032 -0.00006 -0.00037 -0.00009 0.00012 0.00040 0.00015 0.00028 -0.00039 -0.00026 -0.00073 -0.00006 -0.00053 0.00013 0.00014 0.00048 -0.00024 0.00010 0.00022 0.00006 0.00023 0.00007 0.00001 0.00001 0.00030 0.00030 0.00007 0.00024 -0.00021 -0.00004 0.00004 -0.00014 -0.00009 -0.00026 0.00025 -0.00001 -0.00039 -0.00065 -0.00008 0.00020 -0.00042 -0.00014 -0.00006 -0.00014 0.00010 0.00002 -0.00005 0.00003 -0.00006 0.00002 2.88746 2.68805 2.63114 2.76686 2.35227 2.64917 2.76948 2.90347 2.89001 2.90840 2.66193 2.65931 2.71211 2.66337 2.67178 2.67658 2.80768 2.66361 2.67514 2.06870 2.66172 2.67111 2.06764 2.66918 2.06690 2.66796 2.07263 2.66857 2.06893 2.68437 2.07066 2.67575 2.06440 2.06968 2.67027 2.06509 2.67202 2.07110 2.67182 2.07130 2.07092 2.09256 2.09157 2.07740 2.07824 2.09243 2.09204 1.93187 2.06820 2.04972 1.78547 1.86317 1.90038 1.99236 1.91125 1.99646 1.91602 2.26812 2.09853 2.09544 2.13605 2.04990 2.11737 2.08003 2.08323 1.91301 2.13144 2.23826 2.13301 1.87616 2.27389 2.06416 2.11436 2.10457 2.02434 2.14967 2.10915 2.14130 2.07711 2.06477 2.09763 2.08435 2.10075 2.10162 2.08977 2.09144 2.05665 2.09700 2.12951 2.11571 2.08407 2.08338 2.09356 2.13123 2.05835 2.09974 2.09602 2.08738 2.06975 2.08915 2.12425 2.00176 2.17886 2.10256 2.10181 2.08745 2.09392 2.09733 2.09027 2.09557 2.08473 2.09944 2.09900 1.94319 1.93798 1.82912 1.91702 1.91710 1.91774 1.83457 1.94207 1.94126 1.91523 1.91570 1.91359 0.06359 -2.03426 2.08529 3.09956 -0.05719 3.10717 -0.02654 1.07939 -1.06254 -3.13221 3.12164 -0.01634 -3.13532 1.07586 -1.06319 -0.04682 3.05967 1.95860 -1.21808 -2.06064 1.04586 -1.16089 1.91466 -3.12019 -0.04463 0.94227 -2.26536 -0.37889 2.84003 1.56020 -1.50406 -2.46126 0.75766 0.01546 3.12640 -3.09499 0.01594 -3.11985 0.00654 -0.01648 3.10991 -0.03824 3.09567 -3.11699 0.01691 -3.09557 0.04185 -0.01838 3.11904 -3.06667 0.10757 -0.00254 -3.11149 3.06728 -0.10269 0.00148 3.11470 0.02579 -3.13262 -3.08275 0.04204 -0.00312 -3.13740 3.10170 -0.03258 0.00502 3.13968 -3.12146 0.01320 3.12657 -0.00500 -0.00677 -3.13833 0.00935 -3.14004 -3.12810 0.00570 0.00497 -3.13279 3.11361 -0.02415 -0.00282 3.13430 -3.11601 0.02111 -0.00850 -3.13971 3.12564 -0.00557 0.00761 3.13888 -3.12705 0.00421 -3.14094 -0.00279 -0.00896 3.12919 3.13946 0.00168 0.00583 -3.13196 -0.00626 3.14138 3.13149 -0.00406 0.00517 3.14072 -3.13194 0.00361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000024 0.004661 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.389114e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 22 22 23 23 24 25 25 25 26 26 26 5 10 12 25 10 21 26 6 7 8 9 11 12 13 14 15 10 16 17 27 18 20 28 22 29 23 30 19 31 19 32 21 33 34 21 35 24 36 24 37 38 39 40 41 42 43 44 1.5279 1.4224 1.3923 1.4641 1.2447 1.4018 1.4656 1.5363 1.5291 1.5392 1.4087 1.4072 1.4352 1.4094 1.4138 1.4164 1.4857 1.4095 1.4156 1.0947 1.4085 1.4135 1.0942 1.4125 1.0938 1.4118 1.0967 1.4121 1.0948 1.4205 1.0957 1.416 1.0924 1.0952 1.413 1.0928 1.4139 1.096 1.4138 1.0961 1.0959 1.1073 1.1068 1.0993 1.0998 1.1072 1.107 -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 = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 12 21 1 1 1 6 6 7 5 5 9 5 5 12 5 5 14 6 6 10 1 1 3 6 6 17 2 2 7 7 7 20 8 8 22 8 8 23 9 9 19 11 11 19 12 12 21 16 16 17 13 13 21 4 4 18 14 14 24 15 15 24 22 22 23 2 2 2 39 39 40 4 4 4 42 42 43 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 10 25 26 6 7 8 7 8 8 9 11 11 12 13 13 14 15 15 10 16 16 3 9 9 17 27 27 7 18 18 20 28 28 22 29 29 23 30 30 19 31 31 19 32 32 21 33 33 17 34 34 21 35 35 18 20 20 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.6979 118.4959 117.449 102.2977 106.7578 108.9059 114.1411 109.4887 114.3954 109.78 129.9551 120.2357 120.0815 122.3697 117.4503 121.3113 119.1834 119.3596 109.6085 122.1214 128.2419 122.2038 107.4886 130.3004 118.2665 121.1407 120.5867 115.9897 123.1566 120.8522 122.6859 119.0008 118.3128 120.1875 119.432 120.3538 120.4115 119.7312 119.8378 117.8376 120.1355 122.0256 121.2251 119.4121 119.3617 119.9392 122.114 117.9447 120.306 120.1044 119.5871 118.5858 119.7075 121.705 114.6958 124.8248 120.4791 120.4219 119.6031 119.9746 120.1698 119.7668 120.063 119.4488 120.2887 120.2615 111.3338 111.0411 104.8021 109.841 109.8433 109.8713 105.1094 111.2721 111.2247 109.7336 109.7601 109.6481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 10 10 10 5 5 25 25 12 12 12 26 26 21 21 21 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 11 11 5 5 9 9 5 5 13 13 5 5 12 12 5 5 15 15 5 5 14 14 6 6 16 16 6 6 10 10 6 6 27 27 2 2 7 7 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 35 35 14 14 36 36 15 15 37 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 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 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 5 5 5 10 10 12 12 25 25 25 21 21 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 6 7 8 3 9 7 18 39 40 41 18 20 42 43 44 9 11 9 11 9 11 12 13 12 13 12 13 14 15 14 15 14 15 10 16 10 16 17 27 17 27 2 18 2 18 20 28 20 28 22 29 22 29 23 30 23 30 1 3 1 3 19 31 19 31 19 32 19 32 21 33 21 33 21 35 21 35 24 36 24 36 24 37 24 37 17 34 17 34 16 34 16 34 4 20 4 20 4 18 4 18 23 38 23 38 22 38 22 3.6306 -116.5546 119.4534 177.6174 -3.2639 178.0896 -1.4693 61.7939 -60.9344 -179.5119 178.8456 -0.963 -179.6329 61.654 -60.9129 -2.6744 175.3233 112.2285 -69.7738 -118.0739 59.9238 -66.5594 109.7381 -178.8132 -2.5157 53.9795 -129.723 -21.7455 162.6712 89.3563 -86.227 -141.0845 43.3322 0.8846 179.1045 -177.3389 0.8809 -178.7385 0.3598 -0.9194 178.1788 -2.1732 177.3967 -178.6495 0.9204 -177.4055 2.3336 -1.0156 178.7235 -175.7063 6.1654 -0.1307 -178.259 175.7466 -5.8622 0.076 178.4672 1.4703 -179.5074 -176.61 2.4122 -0.1572 -179.7544 177.7076 -1.8896 0.2793 179.8745 -178.8241 0.7711 179.1811 -0.2827 -0.3571 -179.8209 0.5274 -179.9383 -179.2134 0.3209 0.2726 -179.4988 178.3834 -1.3879 -0.1618 179.5819 -178.5513 1.1923 -0.491 -179.9059 179.0981 -0.3167 0.4342 179.8521 -179.1612 0.2567 -179.9772 -0.1595 -0.4913 179.3264 179.8825 0.0843 0.3579 -179.4403 -0.3552 179.9957 179.4153 -0.2337 0.2994 179.9485 -179.4435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,25,24,22,23,19,17,14,15,16,11,20,13,18,8,21,9,6,7,12,10,5,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s1s3s9;s6;s2s7;s7;s8;s8;s9;s11;s12;s16s17;s13;s4s18s20;s14;s15;s22s23;s2;s4;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.172977 0.000000 2.243912 5.328552 0.000000 6.205478 4.745102 7.839046 0.000000 1.499110 2.785080 3.520783 5.678915 0.000000 2.364248 4.288772 3.538192 6.503049 1.530626 0.000000 2.384080 2.348690 4.391489 4.178904 1.501035 2.555770 0.000000 2.432914 2.633144 4.416578 6.478982 1.517238 2.494705 2.552444 0.000000 2.328854 5.101684 2.466579 7.292504 2.402390 1.412717 3.463554 3.420656 0.000000 1.397519 4.561770 1.199809 7.124213 2.397609 2.356964 3.387825 3.399611 1.486752 0.000000 3.731017 5.152539 4.814328 6.893554 2.643817 1.385088 3.346946 3.240190 2.430192 3.673658 0.000000 3.145236 1.364538 5.249370 3.600527 2.557337 3.884754 1.426177 3.035611 4.756105 4.399589 4.652810 0.000000 3.283720 3.623858 4.840960 3.698639 2.523351 2.888843 1.400792 3.775550 3.680488 3.883377 3.371492 2.414953 0.000000 2.702768 3.137977 4.315267 7.519874 2.537434 3.437741 3.674562 1.400630 3.940497 3.571204 4.320537 3.936035 4.962432 0.000000 3.749807 3.075796 5.753785 6.525328 2.520957 3.191752 3.091550 1.403762 4.398453 4.671655 3.384394 3.402055 4.150283 2.427944 0.000000 3.683152 6.469615 3.195754 8.329127 3.726819 2.442874 4.709792 4.639196 1.385886 2.600390 2.843597 6.062679 4.672033 5.110816 5.468157 0.000000 4.689991 6.512553 5.215171 7.984180 3.875821 2.394875 4.618667 4.500422 2.766614 4.234465 1.407773 5.982552 4.422745 5.405151 4.683648 2.435647 0.000000 4.373557 2.434876 6.314243 2.310346 3.846268 5.017476 2.468118 4.400355 5.873984 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6.476829 2.421411 0.000000 4.990883 4.231919 6.691806 8.513349 4.315972 5.020935 5.155077 2.799231 5.870766 5.860468 5.347093 5.153949 6.396320 2.423614 2.423405 6.871925 6.427609 6.349871 7.107252 7.406713 7.365721 1.397785 1.399406 0.000000 4.461266 1.451778 6.487779 4.974555 4.231824 5.739472 3.694820 3.914463 6.518101 5.856320 6.573128 2.422717 4.835757 4.146870 4.163979 7.894850 7.946666 2.837274 8.520014 5.083538 4.239779 4.600808 4.617022 4.824070 0.000000 7.105524 6.061851 8.522290 1.449964 6.573408 7.145070 5.100754 7.530033 7.858966 7.832430 7.392983 4.820541 4.263454 8.649362 7.563506 8.726879 8.309809 3.656212 8.923335 2.871087 2.420213 9.667045 8.711249 9.698616 6.402302 0.000000 4.289123 5.006147 5.698540 6.601511 2.945457 2.160826 3.369111 3.254889 3.425052 4.516418 1.088246 4.499005 3.422960 4.486393 2.949184 3.931801 2.174122 5.393433 3.428297 4.515646 5.376318 5.260627 4.032712 5.074507 6.346791 7.131133 0.000000 3.443226 4.505342 4.616512 4.595377 2.728353 2.480481 2.160626 4.085857 3.116899 3.648282 2.788942 3.414157 1.094502 5.260116 4.501731 3.868248 3.590337 3.901908 4.053856 2.140862 3.388217 6.491734 5.894396 6.760494 5.806826 4.918256 3.060171 0.000000 2.278448 3.461749 3.509289 7.749389 2.741382 3.610025 3.911343 2.161424 3.728651 3.006735 4.717856 4.213710 5.145578 1.093073 3.416551 4.897657 5.683615 5.575931 5.761906 6.318561 6.475365 2.167431 3.891661 3.416467 4.434748 8.853619 5.091046 5.394515 0.000000 4.150697 3.362168 6.172896 5.940449 2.718445 3.188239 2.884608 2.164889 4.553139 5.020168 3.077032 3.288846 3.657253 3.414618 1.088584 5.545749 4.405056 4.249657 5.466955 4.541861 4.772719 3.886728 2.158174 3.409758 4.462952 6.868719 2.371893 4.000249 4.314895 0.000000 4.202938 7.206728 3.079232 9.055339 4.558829 3.433889 5.535387 5.475935 2.159545 2.903157 3.934101 6.839438 5.486852 5.761789 6.420130 1.090528 3.428828 7.872143 2.181086 6.707820 7.790364 6.890527 7.446675 7.654086 8.593723 9.416313 5.022311 4.690382 5.372518 6.570756 0.000000 5.724515 7.292213 6.302573 8.501034 4.787791 3.382499 5.412327 5.280497 3.857432 5.323727 2.160177 6.729674 5.119906 6.233619 5.218335 3.420280 1.090853 7.588286 2.155903 6.176823 7.325465 7.001172 6.115497 6.948250 8.696125 8.734057 2.492975 4.290129 6.617568 4.812968 4.326619 0.000000 5.173220 2.748393 7.114992 2.481738 4.739035 6.006665 3.464018 5.084483 6.855718 6.412339 6.645993 2.184127 3.891565 5.851908 5.181112 8.128056 7.957135 1.084480 8.608497 3.423957 2.152175 6.610859 6.027059 6.693599 2.557509 3.930903 6.340717 4.985617 6.120370 4.933025 8.869919 8.607950 0.000000 5.700402 8.158514 5.333859 9.555761 5.382422 3.872833 6.236011 6.127087 3.381055 4.743585 3.426417 7.647563 5.944832 6.739087 6.584971 2.161142 2.157351 8.597237 1.089573 7.095744 8.332365 7.675311 7.538889 8.037174 9.609306 9.747189 4.322661 4.967240 6.734799 6.462398 2.506791 2.479568 9.654263 0.000000 5.294215 5.249632 6.544462 2.773955 4.674061 4.862456 3.422768 5.872982 5.508589 5.750987 5.039291 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7.951738 9.534004 5.471844 6.095241 6.284392 3.935236 6.986073 7.059075 6.242471 6.358898 7.375839 3.446234 3.443176 7.926688 7.265435 7.468915 8.044240 8.367278 8.397096 2.182452 2.182083 1.095863 6.189812 10.633669 5.834475 7.642367 4.351194 4.347287 8.716838 7.656572 7.820271 8.922766 9.251920 2.514200 2.515182 0.000000 5.107184 2.132922 7.222859 4.796485 4.833579 6.328122 4.132418 4.584917 7.134431 6.512722 7.131961 2.788414 5.132281 5.122990 4.538435 8.529940 8.520493 2.853954 9.139422 5.193821 4.208980 5.568351 5.038418 5.537635 1.107284 6.243029 6.854613 6.146197 5.530231 4.539802 9.223354 9.248216 2.347097 10.232969 6.226219 6.266522 5.409811 6.219649 0.000000 4.540773 2.128896 6.290335 4.796815 4.778122 6.265138 4.104591 4.947936 6.746608 5.834911 7.323435 2.777725 5.094830 5.357212 5.375455 8.132737 8.612541 2.857778 8.969634 5.164968 4.198070 6.103303 6.121216 6.460566 1.106758 6.226890 7.305663 6.097899 5.412145 5.449861 8.651773 9.477895 2.376823 10.041160 6.192216 6.685054 6.713849 7.258871 1.811873 0.000000 4.465106 2.043186 6.355207 6.141078 4.632568 6.159285 4.439817 4.255459 6.712731 5.837089 7.178488 3.321517 5.703875 4.310396 4.643202 8.115386 8.499633 3.932407 8.912867 6.105514 5.343427 4.741056 5.047818 5.099475 1.099320 7.576581 7.105815 6.599042 4.464964 5.027696 8.673706 9.342805 3.656555 9.995554 7.191709 5.200577 5.691257 5.774458 1.805817 1.805696 0.000000 8.224975 6.883495 9.671143 2.048792 7.655470 8.283323 6.135406 8.512340 8.999846 8.962569 8.546647 5.712596 5.364117 9.763219 8.312592 9.895674 9.473820 4.420799 10.103702 3.959858 3.326981 10.705554 9.402914 10.550939 7.013006 1.099752 8.262564 6.043252 10.098789 7.449972 10.566703 9.884442 4.456181 10.922905 3.690317 11.683378 9.479981 11.429478 6.688070 6.679995 8.110303 0.000000 7.490775 6.439716 9.017788 2.133347 6.670485 7.089807 5.213539 7.509464 7.933858 8.157594 7.128744 5.134313 4.229368 8.856595 7.190838 8.741008 8.001197 4.094967 8.757675 2.873032 2.776807 9.778782 8.301684 9.539824 6.895052 1.107209 6.760404 4.745001 9.285406 6.230179 9.511785 8.301557 4.505970 9.547168 2.384543 10.813394 8.329869 10.425331 6.584714 6.805415 7.974995 1.804895 0.000000 7.123278 6.414670 8.306196 2.132604 6.644160 7.066366 5.205142 7.738924 7.621514 7.646956 7.364038 5.117831 4.224752 8.989944 7.748568 8.399716 8.153779 4.079247 8.635600 2.874542 2.770739 10.083499 8.995515 10.093892 6.853867 1.107005 7.258405 4.739326 9.211413 6.929904 9.003769 8.616742 4.483793 9.402266 2.394769 11.048538 9.225555 11.063864 6.784411 6.514127 7.932092 1.805020 1.809869 0.000000 0.2533015 0.1721969 0.1353456 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= 287 287 287 287 287 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16133 LenP2D= 50688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.89D-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= 285 286 287 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1148.13834491037 -1148.26512103690 -0.126776126527 -1148.32900986514 -0.063888828243 -1147.68784439890 0.641165466239 -1148.46650299523 -0.778658596324 -1148.51978509947 -0.053282104245 -1148.52324420668 -0.003459107210 -1148.52337070138 -0.000126494699 -1148.52344819849 -0.000077497112 -1148.52345687616 -0.000008677669 -1148.52360622793 -0.000149351764 -1148.52361442713 -0.000008199208 -1148.52361084595 0.000003581180 -1148.52361486849 -0.000004022535 -1148.52361502613 -0.000000157645 -1148.52361502669 -0.000000000556 -1148.52361502688 -0.000000000188 -1148.52361502687 0.000000000006 -1148.52361502694 -0.000000000071 -1148.52361503 19 1.144193667739e+03 -7.269743522017e+03 2.681655031186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. -1.03383140e+00 1.20187155e-01 -2.01375389e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007811240 -0.009460190 0.001872247 0.004920358 -0.008253782 0.006915360 0.025621464 0.027806041 0.064618691 -0.014345665 -0.002830909 0.000599367 0.004123872 0.000574850 0.003544040 -0.002966392 -0.000862475 0.014884407 -0.007811249 0.005662226 -0.009868473 -0.000703938 0.001569399 -0.001199456 -0.011557317 -0.012381824 0.001335821 -0.012561557 -0.013041184 -0.049554962 -0.000517488 -0.001374080 -0.010256547 0.003483219 0.005875387 -0.004979014 0.009440305 0.004095558 -0.002235676 0.004428997 0.004160652 0.008015182 -0.000130539 0.003632397 -0.002757965 0.009562598 0.009959892 0.002302289 -0.003251375 -0.003451057 -0.012952318 0.009161509 0.000697845 0.000980238 0.008943445 0.009589827 0.005369819 -0.006187882 0.002849795 0.000253587 0.001523490 -0.005067778 0.001344716 0.004333670 -0.003142979 0.006019084 -0.002318203 -0.002704841 -0.008227625 0.003355820 -0.010436724 -0.002888800 0.014942957 -0.003331438 0.001725842 -0.009223003 -0.009104709 0.003432256 -0.001793953 -0.001567678 -0.003208198 0.000671667 -0.000755901 -0.000513633 -0.000748291 -0.000145699 -0.000377235 -0.003595109 0.002183437 -0.003314918 0.001214722 0.001242809 0.002581553 0.000773584 0.000901288 -0.003122776 -0.003905347 -0.002426731 0.000892099 0.002499812 0.002684384 -0.001547439 -0.002511069 0.006215932 -0.002321090 0.002572486 -0.002733207 0.003327632 -0.001088566 -0.002173530 -0.004928104 0.001733330 -0.005103895 -0.001325860 -0.006890379 -0.004574208 -0.003868672 -0.006518937 -0.000131658 0.005414611 -0.005830485 -0.005453198 0.002108906 -0.002805184 0.007159347 -0.002797906 0.000980606 0.005212590 -0.007402669 0.000785256 0.008436020 0.002111588 0.064618691 0.009607507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.53926879366 -1148.53937405865 -0.000105264993 -1148.53936327208 0.000010786576 -1148.53937543406 -0.000012161980 -1148.53937568494 -0.000000250882 -1148.53937577305 -0.000000088105 -1148.53937577778 -0.000000004734 -1148.53937577810 -0.000000000325 -1148.53937577811 -0.000000000005 -1148.53937577811 0.000000000000 -1148.53937578 10 1.142914037059e+03 -7.206884140925e+03 2.650973707660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798384 -18.792866 -18.792661 -18.751806 -10.019624 -9.988711 -9.972362 -9.971949 -9.955596 -9.948881 -9.935904 -9.929768 -9.928550 -9.927312 -9.925874 -9.925022 -9.918146 -9.918010 -9.914002 -9.906083 -9.905285 -9.904795 -9.903399 -9.903091 -9.902918 -9.898807 -0.992625 -0.974556 -0.972305 -0.929304 -0.803403 -0.785746 -0.774755 -0.730982 -0.708575 -0.696300 -0.689427 -0.682039 -0.671431 -0.649267 -0.639596 -0.615248 -0.587576 -0.565471 -0.548951 -0.545076 -0.539129 -0.525103 -0.513415 -0.491622 -0.471371 -0.464188 -0.452527 -0.447210 -0.435176 -0.429737 -0.426159 -0.418390 -0.411558 -0.404641 -0.403134 -0.399288 -0.397077 -0.391495 -0.383294 -0.376942 -0.370419 -0.366715 -0.363264 -0.350550 -0.345922 -0.341431 -0.334887 -0.331723 -0.324963 -0.316915 -0.306812 -0.303122 -0.300356 -0.293934 -0.286611 -0.282958 -0.265198 -0.250241 -0.245432 -0.241036 -0.223052 -0.220706 -0.214785 -0.206703 -0.191954 -0.085953 -0.060377 -0.042485 -0.035701 -0.032508 -0.027984 0.003589 0.037987 0.044346 0.055576 0.081646 0.086605 0.088851 0.091256 0.094789 0.102134 0.108777 0.111435 0.115414 0.129684 0.129954 0.134936 0.137935 0.139379 0.144990 0.147195 0.156235 0.161272 0.163709 0.165061 0.169074 0.171562 0.173647 0.183258 0.194856 0.199139 0.203765 0.207316 0.212608 0.215672 0.222556 0.227922 0.233270 0.238358 0.243744 0.246579 0.251821 0.260347 0.262212 0.266629 0.272077 0.275699 0.282334 0.286462 0.293777 0.296298 0.302094 0.308347 0.310943 0.312442 0.318657 0.321945 0.329136 0.333111 0.344349 0.345421 0.352331 0.355123 0.358532 0.362851 0.366572 0.371480 0.373510 0.379109 0.381010 0.383745 0.390257 0.397327 0.404974 0.408803 0.414064 0.418056 0.424123 0.427221 0.431672 0.440108 0.442921 0.447534 0.452382 0.463538 0.467391 0.478189 0.483332 0.490580 0.494323 0.501832 0.508946 0.520179 0.538574 0.540690 0.545532 0.555844 0.565430 0.581491 0.588565 0.603212 0.605165 0.611167 0.618414 0.623894 0.634870 0.642849 0.653174 0.655074 0.665331 0.682020 0.688478 0.703586 0.715382 0.724493 0.735068 0.751238 0.781033 0.789623 0.792727 0.805298 0.823662 0.829439 0.847282 0.856327 0.864351 0.870211 0.877518 0.896008 0.907083 0.919443 0.927985 0.934427 0.937347 0.950614 0.967601 0.975362 0.982194 0.984880 0.994114 1.009636 1.043217 1.043562 1.046779 1.056782 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-0.14454 0.11009 0.21052 -0.03046 0.10965 0.04994 -0.07578 -0.03858 0.04475 0.16221 0.07684 -0.07908 0.36493 -0.14474 0.12596 -0.00459 0.00278 -0.00176 -0.01339 -0.17916 -0.01537 -0.00546 0.00596 -0.00335 0.00079 0.00385 0.01543 0.00032 0.00376 -0.00425 -0.00187 0.00092 -0.02730 -0.00112 0.00199 0.00884 -0.00095 0.04279 0.00590 -0.02094 0.00944 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85909 0.95580 0.94008 1.18217 1.15184 1.04532 0.37762 0.33594 0.26792 1.13232 0.85934 0.94404 0.91228 1.16836 1.05915 1.20644 0.35838 0.23988 0.37844 1.13254 0.85913 0.97927 0.85039 1.11584 1.16038 1.09630 0.38582 0.39247 0.23589 1.13233 0.85936 0.94532 0.90215 1.03816 1.13674 1.25460 0.25421 0.31586 0.42716 1.17446 0.81349 0.72874 0.74811 0.90488 0.92080 0.69225 0.06742 -0.00429 0.00866 1.17436 0.81365 0.75038 0.46133 0.82673 0.83096 0.93705 0.02636 0.01993 -0.11102 1.17427 0.81386 0.74222 0.41630 0.86442 0.89376 0.86141 -0.15951 -0.07795 0.16401 1.17439 0.81384 0.75284 0.43129 0.83863 0.85256 0.89148 0.02783 -0.12411 -0.13850 1.17430 0.81380 0.74907 0.49155 0.85966 0.87296 0.89818 0.08214 0.03332 -0.04025 1.17460 0.81380 0.80012 0.25096 0.76439 0.77674 0.91395 0.16415 0.18843 0.08967 1.17435 0.81397 0.75123 0.55312 0.83576 0.85742 0.93076 0.15852 0.13114 0.15346 1.17444 0.81374 0.77210 0.35930 0.94611 0.78896 0.79749 -0.03913 0.00917 0.12124 1.17438 0.81391 0.75004 0.58649 0.93411 0.88225 0.79867 0.06881 0.12960 0.20953 1.17437 0.81401 0.75096 0.56831 0.82290 0.88436 0.91058 0.17592 0.07682 0.21496 1.17436 0.81400 0.74954 0.56059 0.84650 0.89067 0.88487 0.21425 0.10752 0.16460 1.17439 0.81398 0.75413 0.57238 0.82296 0.84233 0.94122 0.17452 0.16449 0.11568 1.17444 0.81410 0.75736 0.53638 0.81638 0.83706 0.94122 0.12369 0.10438 0.13045 1.17422 0.81403 0.73773 0.57414 0.91779 0.89441 0.85569 0.13399 0.17201 0.25216 1.17442 0.81415 0.75558 0.54057 0.83684 0.85673 0.90937 0.19271 0.17964 -0.03892 1.17426 0.81411 0.73920 0.54799 0.90533 0.89826 0.84994 0.05255 0.18044 0.26039 1.17448 0.81390 0.77651 0.33684 0.76678 0.91761 0.83942 -0.03825 -0.04593 0.11651 1.17442 0.81412 0.75484 0.52911 0.83362 0.88601 0.88414 0.20578 0.08281 0.05803 1.17441 0.81413 0.75409 0.53163 0.82831 0.88258 0.89531 0.13471 0.05927 0.16699 1.17442 0.81416 0.75444 0.54053 0.82695 0.89787 0.87838 0.14863 0.16448 0.05092 1.17435 0.81429 0.74897 0.69131 0.86862 0.85092 0.91637 0.15517 0.15037 0.16408 1.17435 0.81432 0.74863 0.68754 0.93753 0.78894 0.90844 0.21121 0.10451 0.15997 0.51433 0.22987 0.51561 0.23428 0.51331 0.22218 0.51564 0.24002 0.51097 0.22031 0.51505 0.25226 0.51044 0.22426 0.51472 0.24991 0.51534 0.24129 0.51608 0.25899 0.51657 0.25957 0.51609 0.25715 0.51172 0.26957 0.51106 0.26163 0.51235 0.23665 0.51296 0.24121 0.51184 0.26687 0.51151 0.26360 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.248285 -0.258630 -0.208031 -0.265895 -0.054507 0.270272 0.307217 0.479754 0.065286 0.063179 -0.359736 0.256569 -0.347778 -0.393188 -0.406890 -0.376081 -0.235452 -0.526175 -0.221103 -0.422471 0.342106 -0.222864 -0.241428 -0.250791 -0.534448 -0.535429 0.255800 0.250109 0.264508 0.244340 0.268728 0.232691 0.265296 0.235370 0.243372 0.224927 0.223858 0.226755 0.218713 0.227313 0.251003 0.245833 0.221289 0.224895 0.00000 -9.41787326e-01 1.33878290e-01 -2.15183003e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3938 0.3403 -5.4694 5.9800 -132.5851 -129.8565 -155.7818 -1.9186 -5.4181 -14.2330 6.8227 9.5513 -16.3740 -1.9186 -5.4181 -14.2330 -35.0714 -14.5929 -59.5428 7.0877 57.3884 -21.3467 -22.2166 -27.4114 -13.7719 8.7165 -5732.7444 -3645.1521 -1786.6948 -115.5056 113.4370 50.8847 40.3734 -172.2572 -45.3303 -1283.9981 -1280.3477 -861.3589 -181.4079 -44.6286 19.1057 0 -1148.5393758 4.639E-9 4.019E-5 5.0725181,7.1011534,-12.1736714,-1.4263968,-4.0282139,-10.5818937 C01 [X(C22H18O4)] -0.9417873 0.1338783 -2.15183 @ -0.000027466 -0.000081672 0.000041566 0.000026547 0.000010521 -0.000036713 0.000040616 0.000073745 0.000103783 -0.000044037 -0.000020408 0.000029909 0.000117827 -0.000100341 -0.000061974 0.000057932 0.000114111 0.000040680 -0.000149507 0.000024329 -0.000113174 -0.000049153 0.000043055 0.000094009 0.000028346 -0.000013837 -0.000061940 -0.000033361 -0.000094788 -0.000098627 0.000032400 -0.000026079 0.000018875 0.000007122 -0.000045320 0.000062021 0.000023702 0.000011413 0.000055310 0.000017849 -0.000042135 0.000004830 0.000040833 0.000013761 0.000015198 -0.000050571 -0.000009994 0.000028651 -0.000004348 -0.000002617 -0.000022598 0.000075433 0.000050856 -0.000080344 0.000000649 0.000011363 0.000002319 0.000014803 -0.000003107 0.000038919 -0.000046611 0.000016998 -0.000022019 -0.000026282 0.000036545 0.000011192 -0.000009902 0.000011080 -0.000001427 -0.000002071 -0.000013899 -0.000019287 0.000032342 -0.000014882 0.000038758 -0.000010681 -0.000046575 0.000022713 -0.000007669 0.000010024 -0.000012507 -0.000034485 -0.000003098 -0.000008007 -0.000007143 0.000025010 -0.000001410 -0.000023218 -0.000006892 -0.000016885 0.000030372 0.000021681 -0.000009308 -0.000010168 -0.000004781 -0.000001525 -0.000026083 -0.000004912 0.000015389 0.000013798 0.000004837 0.000032706 0.000011473 0.000014081 -0.000020033 0.000007754 -0.000009423 0.000003508 -0.000006537 0.000007701 -0.000016677 0.000005877 -0.000008510 -0.000005404 -0.000018021 -0.000016316 -0.000019549 -0.000027390 0.000020128 0.000005039 0.000000347 0.000000085 -0.000012054 -0.000004022 0.000003761 -0.000001974 0.000017484 0.000012601 -0.000030150 0.000015220 0.000031900 0.000008210 328.2329999999998 AuxInfo=1/0/N:26,25,24,22,23,19,17,14,15,16,11,20,13,18,8,21,9,6,7,12,10,5,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s1s3s9;s6;s2s7;s7;s8;s8;s9;s11;s12;s16s17;s13;s4s18s20;s14;s15;s22s23;s2;s4;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000242046 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:26,25,24,22,23,19,17,14,15,16,11,20,13,18,8,21,9,6,7,12,10,5,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s1s3s9;s6;s2s7;s7;s8;s8;s9;s11;s12;s16s17;s13;s4s18s20;s14;s15;s22s23;s2;s4;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3583.inp" -scrdir="/scratch/" chk=000242046-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 000242046 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000052 0.026988 0.008736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.779551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2264.4570388714 296 696 296 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,25,24,22,23,19,17,14,15,16,11,20,13,18,8,21,9,6,7,12,10,5,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s1s3s9;s6;s2s7;s7;s8;s8;s9;s11;s12;s16s17;s13;s4s18s20;s14;s15;s22s23;s2;s4;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.980388 0.000000 2.336554 5.162057 0.000000 6.332828 4.835659 7.972321 0.000000 1.527906 2.813094 3.613130 5.776314 0.000000 2.386357 4.341100 3.580289 6.596000 1.536319 0.000000 2.453538 2.397853 4.495628 4.249278 1.529089 2.572924 0.000000 2.495517 2.845223 4.586659 6.568109 1.539190 2.511415 2.579033 0.000000 2.345363 5.031177 2.479668 7.358562 2.410299 1.408713 3.473462 3.472241 0.000000 1.422399 4.388777 1.244680 7.212909 2.427750 2.365710 3.429940 3.491987 1.485718 0.000000 3.774908 5.327088 4.860120 7.023039 2.667834 1.407232 3.386229 3.228554 2.441571 3.698580 0.000000 3.076992 1.392328 5.207336 3.679120 2.568631 3.907060 1.435201 3.127030 4.707109 4.318180 4.757368 0.000000 3.486404 3.677442 5.100975 3.751360 2.575290 2.920211 1.409401 3.746681 3.779199 4.069389 3.346632 2.431281 0.000000 2.823537 3.472268 4.523341 7.772251 2.574862 3.358854 3.802359 1.413842 3.911147 3.668671 4.161657 4.161514 5.040914 0.000000 3.802158 3.316786 5.943100 6.449210 2.549778 3.303291 3.025035 1.416400 4.532131 4.793606 3.502703 3.428254 3.962277 2.443116 0.000000 3.718109 6.435607 3.167467 8.409405 3.760091 2.466329 4.741523 4.707753 1.409520 2.605109 2.866945 6.043932 4.779219 5.055159 5.649578 0.000000 4.737309 6.659569 5.235268 8.105431 3.907292 2.423037 4.658124 4.510489 2.787230 4.257566 1.415623 6.069954 4.420962 5.236333 4.839893 2.456888 0.000000 4.347268 2.463273 6.289742 2.372492 3.867687 5.044448 2.473279 4.474492 5.835043 5.481183 5.748417 1.408524 2.807609 5.547049 4.543174 7.096216 7.013438 0.000000 4.721428 7.133203 4.553282 8.736303 4.335722 2.818533 5.215436 5.121284 2.416581 3.842460 2.471141 6.617000 5.033885 5.619677 5.763997 1.412149 1.420461 7.603527 0.000000 4.661381 4.226473 6.211684 2.494815 3.886014 4.330647 2.477088 4.943048 5.120247 5.297164 4.648366 2.835648 1.413471 6.250283 4.972781 6.054788 5.642032 2.455856 6.269821 0.000000 4.999897 3.741641 6.728185 1.401837 4.379329 5.211416 2.851227 5.225761 6.003959 5.892477 5.700644 2.445331 2.430178 6.449660 5.204394 7.098726 6.829953 1.415962 7.452826 1.413011 0.000000 4.228118 4.344434 5.836436 8.715804 3.869322 4.561182 4.968251 2.449977 5.190807 5.042180 5.100669 5.172372 6.191555 1.412481 2.818562 6.214149 6.125502 6.483109 6.622475 7.338550 7.451711 0.000000 4.936684 4.223541 6.994737 7.561385 3.854263 4.521344 4.403636 2.454386 5.673791 5.911704 4.579816 4.605160 5.351559 2.824312 1.411834 6.706630 5.790627 5.650108 6.745384 6.287672 6.406034 2.442097 0.000000 5.113586 4.673991 6.955111 8.630708 4.376192 5.044383 5.218858 2.839375 5.954521 6.019967 5.281821 5.365746 6.328302 2.452931 2.449200 6.956153 6.373917 6.535978 7.132281 7.362394 7.441126 1.413931 1.413845 0.000000 4.267424 1.464132 6.265977 5.042136 4.273858 5.803765 3.746377 4.154306 6.439305 5.657675 6.776965 2.455083 4.885431 4.554837 4.450005 7.846997 8.119926 2.863419 8.588924 5.128974 4.278946 5.170207 5.080404 5.417679 0.000000 7.279532 6.154619 8.724860 1.465555 6.661301 7.217975 5.157512 7.576013 7.941182 7.972286 7.463988 4.894134 4.299530 8.853959 7.415749 8.817866 8.377359 3.716919 9.006019 2.887822 2.450927 9.838281 8.568363 9.718911 6.480125 0.000000 4.336385 5.276503 5.761415 6.767052 2.969724 2.184477 3.422029 3.204662 3.440286 4.548627 1.094689 4.669662 3.352841 4.296085 3.014988 3.961435 2.186184 5.565632 3.462831 4.517650 5.499261 5.043411 4.010145 4.929350 6.665067 7.209211 0.000000 3.720340 4.556605 5.001800 4.644207 2.779103 2.503409 2.163091 4.012369 3.299801 3.949893 2.652828 3.426755 1.094179 5.267292 4.265265 4.052085 3.512209 3.901666 4.123505 2.159207 3.414960 6.431975 5.641857 6.595930 5.857146 4.947342 2.814389 0.000000 2.422510 3.731993 3.706311 8.104889 2.777579 3.476947 4.093455 2.171408 3.623364 3.073172 4.507164 4.465381 5.328150 1.093753 3.432517 4.741451 5.434887 5.864524 5.540328 6.561714 6.775481 2.180091 3.917771 3.444798 4.776278 9.185162 4.875776 5.518339 0.000000 4.173190 3.478312 6.336809 5.687357 2.741389 3.384100 2.714979 2.179413 4.739170 5.135861 3.370339 3.178744 3.344437 3.436979 1.096749 5.813278 4.738207 4.057406 5.798183 4.200799 4.493921 3.915079 2.176457 3.441329 4.603304 6.548798 2.674654 3.677601 4.337873 0.000000 4.217953 7.101147 3.000334 9.113816 4.582234 3.451596 5.555944 5.547962 2.175964 2.887406 3.961421 6.777838 5.616169 5.725464 6.600966 1.094807 3.461676 7.814800 2.198291 6.831254 7.836207 6.890119 7.632994 7.763863 8.455783 9.509105 5.055868 4.931157 5.232124 6.822945 0.000000 5.778242 7.495799 6.325128 8.642853 4.825718 3.417392 5.461657 5.281810 3.882907 5.351964 2.174430 6.854758 5.096427 6.037368 5.373491 3.443444 1.095742 7.716742 2.178230 6.199863 7.432205 6.777668 6.193991 6.851084 8.940315 8.800867 2.510811 4.152808 6.343355 5.175562 4.363762 0.000000 5.099402 2.761238 7.022200 2.532456 4.760292 6.039628 3.475798 5.188014 6.796439 6.305718 6.780737 2.193895 3.899431 6.125859 5.207828 8.093641 8.071438 1.092391 8.653279 3.429021 2.155915 6.945207 6.152759 6.965500 2.562257 3.995259 6.564104 4.993292 6.434713 4.795109 8.775575 8.776528 0.000000 5.753675 8.224717 5.314890 9.660247 5.429870 3.913595 6.283257 6.183792 3.417000 4.765943 3.455698 7.691439 6.011011 6.616018 6.790131 2.178336 2.180244 8.641171 1.095217 7.179471 8.416127 7.555909 7.708628 8.060180 9.678508 9.828749 4.357413 5.042538 6.501857 6.813217 2.542137 2.498490 9.699897 0.000000 5.531127 5.318470 6.859322 2.796616 4.747914 4.919633 3.455021 5.852806 5.642170 5.980171 5.030419 3.928200 2.173240 7.182378 5.826033 6.379743 5.825081 3.455746 6.447167 1.092770 2.194021 8.273050 7.128592 8.257317 6.202188 2.596407 4.899224 2.474017 7.488290 4.979433 7.134257 6.258172 4.339656 7.248613 0.000000 4.842344 5.115025 6.148695 9.671480 4.746209 5.378631 5.913639 3.439722 5.805485 5.533505 5.971939 6.067695 7.168518 2.173852 3.914490 6.745468 6.878765 7.386849 7.231597 8.331695 8.414773 1.095956 3.436881 2.179160 5.799592 10.828377 6.008451 7.392299 2.506710 5.010949 7.298206 7.543423 7.787828 8.104182 9.278954 0.000000 5.915709 4.931140 8.015101 7.751449 4.723493 5.317429 5.054207 3.444792 6.559641 6.896200 5.165290 5.190391 5.841205 3.920350 2.175127 7.537215 6.340547 6.047375 7.429937 6.627235 6.708872 3.437595 1.096066 2.180124 5.656436 8.697104 4.409624 6.136346 5.013740 2.501761 8.511531 6.589060 6.494009 8.355141 7.396911 4.346003 0.000000 6.176124 5.608468 7.951738 9.534005 5.471844 6.095241 6.284392 3.935236 6.986073 7.059075 6.242471 6.358898 7.375840 3.446234 3.443176 7.926687 7.265435 7.468915 8.044240 8.367279 8.397097 2.182452 2.182084 1.095864 6.189812 10.633669 5.834475 7.642368 4.351194 4.347288 8.716837 7.656572 7.820271 8.922766 9.251920 2.514200 2.515183 0.000000 5.107184 2.132922 7.222858 4.796485 4.833579 6.328122 4.132417 4.584918 7.134431 6.512721 7.131961 2.788415 5.132281 5.122990 4.538435 8.529940 8.520493 2.853954 9.139422 5.193822 4.208980 5.568351 5.038419 5.537635 1.107284 6.243030 6.854614 6.146197 5.530231 4.539802 9.223353 9.248217 2.347097 10.232969 6.226219 6.266522 5.409811 6.219649 0.000000 4.540772 2.128896 6.290334 4.796814 4.778121 6.265138 4.104590 4.947936 6.746608 5.834910 7.323435 2.777725 5.094830 5.357212 5.375455 8.132737 8.612540 2.857778 8.969633 5.164968 4.198069 6.103303 6.121216 6.460566 1.106758 6.226890 7.305664 6.097899 5.412145 5.449861 8.651772 9.477895 2.376822 10.041160 6.192215 6.685054 6.713849 7.258871 1.811873 0.000000 4.465106 2.043185 6.355207 6.141079 4.632568 6.159285 4.439817 4.255459 6.712731 5.837090 7.178488 3.321517 5.703875 4.310396 4.643202 8.115387 8.499633 3.932407 8.912867 6.105514 5.343427 4.741055 5.047818 5.099474 1.099320 7.576581 7.105816 6.599043 4.464964 5.027696 8.673706 9.342805 3.656555 9.995555 7.191709 5.200576 5.691257 5.774457 1.805817 1.805696 0.000000 8.224975 6.883495 9.671143 2.048792 7.655470 8.283323 6.135405 8.512340 8.999846 8.962568 8.546646 5.712596 5.364116 9.763219 8.312592 9.895674 9.473819 4.420799 10.103701 3.959857 3.326980 10.705554 9.402913 10.550939 7.013006 1.099752 8.262564 6.043252 10.098788 7.449971 10.566702 9.884442 4.456181 10.922905 3.690317 11.683378 9.479981 11.429478 6.688070 6.679994 8.110303 0.000000 7.490775 6.439717 9.017788 2.133347 6.670486 7.089808 5.213539 7.509465 7.933858 8.157594 7.128744 5.134314 4.229368 8.856595 7.190839 8.741009 8.001198 4.094967 8.757674 2.873033 2.776807 9.778783 8.301684 9.539825 6.895052 1.107208 6.760405 4.745001 9.285406 6.230180 9.511785 8.301557 4.505970 9.547169 2.384543 10.813394 8.329869 10.425332 6.584714 6.805415 7.974995 1.804894 0.000000 7.123278 6.414671 8.306196 2.132604 6.644161 7.066366 5.205142 7.738925 7.621515 7.646956 7.364038 5.117832 4.224752 8.989944 7.748568 8.399717 8.153779 4.079247 8.635600 2.874543 2.770740 10.083499 8.995515 10.093892 6.853867 1.107005 7.258406 4.739326 9.211413 6.929904 9.003769 8.616743 4.483794 9.402267 2.394769 11.048538 9.225555 11.063865 6.784411 6.514127 7.932093 1.805020 1.809868 0.000000 C22H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,25,24,22,23,19,17,14,15,16,11,20,13,18,8,21,9,6,7,12,10,5,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s1s3s9;s6;s2s7;s7;s8;s8;s9;s11;s12;s16s17;s13;s4s18s20;s14;s15;s22s23;s2;s4;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2533015 0.1721969 0.1353456 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= 18528 NPrTT= 95866 LenC2= 16133 LenP2D= 50688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.89D-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= 286 287 287 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1148.17160684470 -1148.28369354093 -0.112086696228 -1148.29324916578 -0.009555624857 -1147.87643111440 0.416818051379 -1148.50815498813 -0.631723873727 -1148.53452074231 -0.026365754178 -1148.53906468952 -0.004543947215 -1148.53930027473 -0.000235585203 -1148.53932615310 -0.000025878369 -1148.53934075261 -0.000014599518 -1148.53933039077 0.000010361843 -1148.53933958623 -0.000009195455 -1148.53933734930 0.000002236930 -1148.53933996176 -0.000002612466 -1148.53934002920 -0.000000067435 -1148.53934003054 -0.000000001343 -1148.53934003087 -0.000000000326 -1148.53934003094 -0.000000000078 -1148.53934003091 0.000000000031 -1148.53934003 19 1.142914339364e+03 -7.206884792662e+03 2.650974074395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 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= 770000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 4.68D+02 1.09D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.32D+02 2.35D+00. 132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 7.74D-01 9.44D-02. 132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 5.58D-04 2.36D-03. 104 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.21D-07 3.55D-05. 20 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.00D-11 2.38D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 5.02D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 655 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.973 1.534 262.318 -16.606 7.844 215.645 457.375 11.629 472.202 -63.762 20.018 471.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8453.600S 2018-01-18T17:51:56.000+01:00 -18.79838 -18.79284 -18.79266 -18.75180 -10.01961 -9.98870 -9.97236 -9.97195 -9.95559 -9.94888 -9.93589 -9.92975 -9.92854 -9.92730 -9.92587 -9.92501 -9.91814 -9.91801 -9.91400 -9.90608 -9.90529 -9.90480 -9.90340 -9.90309 -9.90292 -9.89881 -0.99262 -0.97455 -0.97231 -0.92930 -0.80340 -0.78575 -0.77476 -0.73098 -0.70857 -0.69630 -0.68943 -0.68204 -0.67143 -0.64927 -0.63960 -0.61525 -0.58757 -0.56547 -0.54895 -0.54508 -0.53913 -0.52510 -0.51341 -0.49163 -0.47138 -0.46419 -0.45253 -0.44721 -0.43517 -0.42973 -0.42616 -0.41839 -0.41156 -0.40464 -0.40313 -0.39929 -0.39708 -0.39149 -0.38329 -0.37694 -0.37042 -0.36671 -0.36326 -0.35055 -0.34592 -0.34143 -0.33488 -0.33172 -0.32496 -0.31691 -0.30681 -0.30312 -0.30036 -0.29393 -0.28661 -0.28296 -0.26520 -0.25023 -0.24543 -0.24103 -0.22306 -0.22070 -0.21479 -0.20670 -0.19195 -0.08594 -0.06038 -0.04249 -0.03570 -0.03252 -0.02799 0.00359 0.03798 0.04434 0.05558 0.08164 0.08660 0.08885 0.09125 0.09480 0.10214 0.10878 0.11143 0.11541 0.12969 0.12995 0.13493 0.13795 0.13938 0.14499 0.14720 0.15624 0.16127 0.16371 0.16506 0.16909 0.17158 0.17365 0.18327 0.19485 0.19915 0.20375 0.20731 0.21260 0.21566 0.22258 0.22793 0.23329 0.23838 0.24376 0.24662 0.25183 0.26034 0.26221 0.26662 0.27205 0.27571 0.28236 0.28647 0.29378 0.29634 0.30211 0.30835 0.31095 0.31244 0.31863 0.32194 0.32913 0.33308 0.34434 0.34540 0.35234 0.35513 0.35850 0.36286 0.36663 0.37150 0.37351 0.37914 0.38100 0.38377 0.39022 0.39731 0.40498 0.40882 0.41408 0.41808 0.42418 0.42722 0.43169 0.44010 0.44292 0.44755 0.45240 0.46355 0.46741 0.47818 0.48334 0.49064 0.49434 0.50185 0.50897 0.52024 0.53857 0.54068 0.54555 0.55585 0.56542 0.58150 0.58861 0.60321 0.60517 0.61118 0.61844 0.62390 0.63486 0.64288 0.65317 0.65510 0.66538 0.68203 0.68851 0.70360 0.71538 0.72450 0.73510 0.75128 0.78104 0.78963 0.79274 0.80532 0.82367 0.82944 0.84730 0.85633 0.86437 0.87024 0.87752 0.89606 0.90710 0.91943 0.92800 0.93443 0.93736 0.95062 0.96760 0.97540 0.98220 0.98492 0.99412 1.00966 1.04322 1.04355 1.04678 1.05679 1.07351 1.07596 1.08130 1.09998 1.10713 1.11043 1.12650 1.14895 1.16597 1.17797 1.19176 1.20851 1.21445 1.22013 1.26994 1.29564 1.30983 1.32185 1.34199 1.38263 1.40337 1.44264 1.47371 1.48681 1.53188 1.71385 1.77334 1.84969 1.85758 22.26059 22.37853 22.38935 22.48912 22.50789 22.51918 22.55002 22.56037 22.56444 22.57092 22.58680 22.59432 22.65647 22.66983 22.68970 22.70082 22.70547 22.72575 22.75091 22.77668 22.79949 22.80645 41.54700 41.55344 41.58503 41.59553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.248364 -0.258553 -0.208050 -0.265881 -0.054625 0.270364 0.307522 0.480210 0.065353 0.063213 -0.360049 0.256187 -0.347845 -0.393262 -0.407095 -0.376176 -0.235403 -0.525995 -0.221155 -0.422441 0.342008 -0.222843 -0.241488 -0.250794 -0.534506 -0.535450 0.255884 0.250131 0.264522 0.244283 0.268763 0.232659 0.265358 0.235400 0.243407 0.224921 0.223881 0.226755 0.218729 0.227344 0.251032 0.245834 0.221303 0.224912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.248364 -0.258553 -0.208050 -0.265881 -0.054625 0.270364 0.307522 0.480210 0.065353 0.063213 -0.104165 0.256187 -0.097714 -0.128741 -0.162811 -0.107413 -0.002744 -0.260637 0.014244 -0.179035 0.342008 0.002078 -0.017607 -0.024039 0.162600 0.156599 0.00000 1.00586804e+00 -2.06444315e-01 -2.11685549e+00 2.68973207e+02 1.53358272e+00 2.62318458e+02 -1.66063983e+01 7.84381993e+00 2.15644648e+02 -6.1954 -0.0009 -0.0007 -0.0005 2.4585 7.5628 30.3550 36.4470 47.6402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2157 36.4412 47.5610 53.7573 63.7754 71.8314 91.2233 99.7294 137.8427 145.3012 151.4974 178.4677 201.5288 217.1742 231.4537 239.5327 261.9642 267.6208 273.4257 292.7060 298.5488 325.4589 391.3803 405.3383 416.0653 421.1033 465.6534 479.8746 491.4377 515.3174 518.5812 560.6416 571.0679 581.4689 615.7097 624.9132 645.6049 651.0722 665.4707 698.7215 705.8060 711.1170 733.3661 752.2766 770.2224 776.0707 787.3032 797.7271 847.6001 857.0953 862.9745 865.6371 889.9698 914.4594 921.2541 939.9120 948.2183 969.6972 982.3129 986.7683 989.4834 996.1170 1000.1721 1001.0001 1016.9901 1027.1559 1031.5659 1083.1294 1089.8752 1110.7571 1112.3173 1124.5757 1144.8216 1158.7512 1161.2669 1171.5460 1173.5035 1183.4886 1188.6791 1201.4692 1217.0297 1237.7561 1263.1128 1277.0314 1282.9633 1314.7367 1378.9805 1384.2443 1400.8813 1413.0847 1433.6841 1434.9017 1448.5716 1449.6918 1459.4527 1466.7940 1468.1116 1469.5662 1474.5144 1480.2813 1497.3437 1578.2155 1592.8615 1604.1158 1610.6278 1617.6477 1620.6748 1690.4457 2963.2461 2963.8751 3052.6744 3054.3925 3117.7188 3126.7514 3128.1409 3132.2060 3133.1110 3140.5579 3146.4756 3149.7398 3156.8762 3157.3895 3170.3148 3171.6919 3175.8494 3181.2387 4.3773 5.1116 4.7007 4.1376 5.5359 4.8120 3.5514 3.5031 4.8412 4.8936 4.3679 4.1196 1.7048 5.1194 1.6192 2.7945 4.5257 2.2607 3.1964 4.3089 6.0427 6.0562 5.5129 2.8900 3.3294 4.3168 3.4090 4.2568 5.2509 5.2190 6.8560 7.6255 4.7510 4.8380 6.4365 4.7738 5.4400 5.0158 4.9299 6.4003 1.8425 6.1696 3.5815 2.2962 2.1732 3.0960 1.8913 1.7816 1.7548 1.3891 4.7119 4.4533 1.5909 2.6449 3.2077 2.0608 1.6832 1.4102 1.3876 8.5043 5.2050 1.4290 4.2717 1.3847 3.3948 2.3063 2.2134 1.8804 2.1346 1.2599 1.2593 2.0860 1.4741 1.3725 1.7588 1.0521 1.1758 1.7086 1.1834 3.2135 2.6745 3.7976 4.9714 1.5114 1.4481 1.3370 7.7269 6.5484 8.6135 2.3698 1.2037 2.1609 1.7182 2.0836 2.5037 1.0502 1.1258 1.0500 1.0673 2.2563 2.5329 7.4976 6.3322 7.5398 6.2497 7.1121 6.7754 12.9601 1.0327 1.0328 1.1041 1.1040 1.0855 1.0998 1.0877 1.0997 1.0860 1.0933 1.0897 1.0881 1.0973 1.0955 1.1003 1.0973 1.0942 1.0911 0.0024 0.0040 0.0063 0.0070 0.0133 0.0146 0.0174 0.0205 0.0542 0.0609 0.0591 0.0773 0.0408 0.1423 0.0511 0.0945 0.1830 0.0954 0.1408 0.2175 0.3173 0.3780 0.4975 0.2798 0.3396 0.4510 0.4355 0.5775 0.7472 0.8166 1.0863 1.4122 0.9129 0.9638 1.4376 1.0984 1.3359 1.2527 1.2863 1.8410 0.5408 1.8382 1.1349 0.7656 0.7596 1.0986 0.6907 0.6680 0.7428 0.6012 2.0675 1.9661 0.7424 1.3031 1.6040 1.0727 0.8916 0.7813 0.7889 4.8788 3.0025 0.8354 2.5177 0.8175 2.0687 1.4337 1.3877 1.2997 1.4939 0.9159 0.9180 1.5543 1.1383 1.0858 1.3974 0.8508 0.9540 1.4100 0.9852 2.7331 2.3340 3.4279 4.6732 1.4522 1.4044 1.3617 8.6570 7.3929 9.9594 2.7880 1.4578 2.6214 2.1242 2.5800 3.1420 1.3312 1.4296 1.3360 1.3672 2.9129 3.3459 11.0029 9.4659 11.4309 9.5521 10.9651 10.4851 21.8204 5.3427 5.3453 6.0618 6.0685 6.2167 6.3351 6.2710 6.3564 6.2812 6.3536 6.3565 6.3602 6.4428 6.4346 6.5157 6.5034 6.5022 6.5061 0.0429 1.5416 0.1840 1.1811 2.3799 2.3153 6.1259 1.7646 1.6335 0.2433 0.3126 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