Gaussian 09 GINC-KIMIK2030 CBGUSER 000228707 EM64L-G09RevD.01 6-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 240.16939999999988 0 1 AuxInfo=1/0/N:10,19,7,16,6,18,14,15,9,13,11,4,12,5,8,17,3,1,2/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CC3CCC3C3CCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s1;s2s11;s8;s9;s13s14;s12;s2s3;s17;s18;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s12;s11;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3646.inp" -scrdir="/scratch/" chk=000228707.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 000228707 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 18 19 19 19 8 11 12 17 17 5 6 7 20 8 9 10 21 22 23 24 25 13 14 26 27 28 29 12 31 32 16 30 15 33 15 34 35 36 37 38 18 19 39 40 41 42 43 1.3825 1.4569 1.4723 1.3798 1.2067 1.5136 1.5447 1.5347 1.1238 1.4199 1.3944 1.526 1.1076 1.1064 1.095 1.0947 1.0964 1.3971 1.4038 1.0904 1.0947 1.0974 1.0964 1.5344 1.1018 1.1067 1.5158 1.1183 1.4015 1.0838 1.3927 1.0869 1.0891 1.0974 1.101 1.0967 1.5052 1.5225 1.1124 1.1123 1.1003 1.0966 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 5 5 5 6 6 7 4 4 8 4 4 4 10 10 21 4 4 4 23 23 24 1 1 5 5 5 14 6 6 6 27 27 28 1 1 1 12 12 31 2 2 2 11 11 16 8 8 15 9 9 15 13 13 14 12 12 12 36 36 37 2 2 3 17 17 17 19 19 39 18 18 18 41 41 42 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 17 6 7 20 7 20 20 8 9 9 10 21 22 21 22 22 23 24 25 24 25 25 5 13 13 14 26 26 27 28 29 28 29 29 12 31 32 31 32 32 11 16 30 16 30 30 15 33 33 15 34 34 14 35 35 36 37 38 37 38 38 3 18 18 19 39 40 39 40 40 41 42 43 42 43 43 118.1231 118.41 111.3814 110.2827 108.5863 110.7582 107.8197 107.8898 120.5581 122.025 117.4169 112.0391 109.0836 110.178 109.656 109.8885 105.8003 111.2149 112.1039 110.8691 107.6223 107.495 107.3184 113.343 124.4747 122.1818 121.2435 119.4315 119.325 111.3249 111.3045 111.592 107.6812 107.6809 107.041 102.3777 108.7353 109.6502 113.5905 111.4908 110.6221 102.3598 108.2287 108.087 114.1835 111.0625 112.2441 118.6252 121.7719 119.6028 120.0734 119.6395 120.287 120.4592 119.3401 120.2007 111.4612 110.628 112.1579 107.1247 108.1115 107.1223 121.6631 108.2389 130.092 110.5848 108.3524 110.4477 110.6927 110.8551 105.7765 111.4351 111.1258 111.7687 107.6265 107.1219 107.5403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 17 17 17 12 12 6 6 7 7 20 20 5 5 5 7 7 7 20 20 20 5 5 5 6 6 6 20 20 20 4 4 9 9 4 4 8 8 4 4 4 21 21 21 22 22 22 1 1 5 5 5 5 26 26 1 1 1 31 31 31 32 32 32 2 2 2 11 11 11 30 30 30 8 8 33 33 9 9 34 34 2 2 2 3 3 3 17 17 17 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 8 11 11 11 12 12 12 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 13 12 31 32 11 16 30 3 18 8 9 8 9 8 9 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 13 1 13 14 26 14 26 27 28 29 27 28 29 27 28 29 15 33 15 33 15 34 15 34 2 16 30 2 16 30 2 16 30 36 37 38 36 37 38 36 37 38 14 35 14 35 13 35 13 35 19 39 40 19 39 40 41 42 43 41 42 43 41 42 43 179.2652 -0.9837 -175.561 63.9695 -57.0958 -156.353 82.736 -39.0558 -0.4873 -179.6845 -118.7288 61.3104 117.8716 -62.0892 -0.149 179.8902 64.9993 -173.3968 -57.669 -171.8723 -50.2685 65.4593 -54.0388 67.565 -176.7072 -173.6237 65.8347 -54.0787 62.615 -57.9266 -177.84 -55.1757 -175.7173 64.3693 -0.2079 -179.9654 179.7547 -0.0027 179.9573 -0.0944 -0.0048 179.9436 179.7134 -60.141 59.3725 58.4387 178.5843 -61.9022 -57.4541 62.6914 -177.7951 -179.7398 0.3243 -0.0099 -179.9457 0.0251 179.997 -179.9233 0.0486 122.8297 -120.4622 7.6808 -120.127 -3.419 124.7241 5.6741 122.3822 -109.4747 173.667 -67.2518 52.2838 60.405 179.4862 -60.9782 -67.1342 51.947 171.4826 0.0303 -179.9798 179.9676 -0.0425 -0.038 179.9721 179.9903 0.0005 -135.8953 102.6199 -12.8098 44.9979 -76.487 168.0833 -53.714 -173.7436 66.1107 66.3781 -53.6515 -173.7971 -176.5627 63.4078 -56.7379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11635 LenP2D= 36376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00054 0.00220 0.00263 0.00308 0.00337 0.00374 0.00487 0.00572 0.00716 0.01397 0.01793 0.01974 0.02082 0.02086 0.02103 0.02121 0.02130 0.02141 0.02172 0.02757 0.03518 0.03680 0.03934 0.04240 0.04496 0.04770 0.04863 0.04919 0.05145 0.05397 0.05503 0.05524 0.05562 0.05589 0.05603 0.05622 0.05694 0.05714 0.05775 0.05995 0.07717 0.08450 0.09597 0.11531 0.12227 0.12838 0.13317 0.14758 0.15119 0.15498 0.15744 0.15888 0.15978 0.15992 0.16002 0.16005 0.16006 0.16013 0.16025 0.16034 0.16046 0.16104 0.16137 0.16321 0.17231 0.18279 0.19046 0.21132 0.21841 0.21984 0.22167 0.22792 0.23362 0.24158 0.24961 0.25284 0.25897 0.26551 0.27705 0.28572 0.29138 0.29728 0.29976 0.30983 0.31202 0.31239 0.31558 0.31925 0.32241 0.32355 0.32493 0.32877 0.32939 0.33044 0.33461 0.33634 0.33653 0.33953 0.34010 0.34034 0.34050 0.34068 0.34125 0.34217 0.34283 0.34316 0.34735 0.34846 0.35000 0.35095 0.35660 0.36387 0.38017 0.41544 0.42114 0.43896 0.45225 0.46004 0.47194 0.49112 0.51186 0.90291 RFO step: Lambda=-2.85224308D-08. 1 2 3 0.00816152 0.00005879 0.00000000 0.00004371 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 R42 R43 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 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 2.66584 2.76822 2.83235 2.64850 2.36527 2.89438 2.94478 2.93197 2.08847 2.69483 2.67364 2.91677 2.09554 2.09643 2.09025 2.09092 2.08774 2.67784 2.67175 2.07245 2.08959 2.08828 2.09129 2.88355 2.09788 2.09490 2.89908 2.08800 2.66977 2.06745 2.66632 2.06959 2.07069 2.08888 2.08365 2.08742 2.87400 2.90713 2.09244 2.09191 2.08516 2.08681 2.08510 2.06306 2.04684 1.94844 1.94409 1.87926 1.93221 1.87333 1.88309 2.11952 2.11501 2.04863 1.98436 1.88521 1.90722 1.91158 1.91338 1.85767 1.92574 1.94751 1.94005 1.87876 1.88820 1.88124 2.01992 2.14585 2.11741 2.13078 2.07094 2.08147 1.94040 1.93882 1.93260 1.88555 1.88744 1.87674 1.86781 1.92456 1.92964 1.91562 1.92063 1.90541 1.84515 1.89916 1.88122 1.97376 1.92522 1.93479 2.08940 2.11192 2.08187 2.08429 2.09823 2.10067 2.09584 2.08597 2.10138 1.92856 1.91911 1.94052 1.88395 1.89616 1.89423 2.15270 1.91869 2.21179 1.97022 1.88070 1.87915 1.94118 1.94456 1.84188 1.93917 1.92504 1.93772 1.89432 1.87294 1.89297 3.06630 -0.07957 -3.04290 1.15754 -0.95125 -2.46643 1.69177 -0.40757 -0.04589 3.09631 -1.98155 1.15304 2.13174 -1.01685 0.07040 -3.07819 1.09041 -3.06746 -1.05334 -3.01623 -0.89091 1.12320 -0.96511 1.16021 -3.10886 -3.07281 1.12257 -0.97802 1.03136 -1.05644 3.12615 -1.01378 -3.10157 1.08101 -0.00449 3.14130 -3.13934 0.00645 -3.13849 0.00293 -0.00362 3.13780 3.11057 -1.07220 1.01193 0.99996 3.10038 -1.09867 -1.03225 1.06816 -3.13089 3.14139 -0.00209 -0.00471 3.13499 -0.00096 -3.14153 3.14081 0.00024 1.28270 -2.92427 -0.74649 -2.91199 -0.83578 1.34201 -0.81472 1.26149 -2.84391 -3.12878 -1.05088 1.04741 1.10970 -3.09558 -0.99730 -1.06289 1.01502 3.11330 -0.00009 3.14132 -3.13982 0.00159 0.00287 -3.13854 -3.13975 0.00203 -3.09479 1.03796 -0.94117 0.04743 -2.10300 2.20106 -1.03473 -3.13616 1.04822 1.08176 -1.01967 -3.11847 3.13150 1.03007 -1.06873 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00014 -0.00007 -0.00001 0.00014 0.00013 0.00002 0.00001 -0.00022 -0.00024 -0.00025 -0.00025 -0.00027 -0.00028 -0.00025 -0.00027 -0.00028 0.00006 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00011 -0.00005 -0.00003 -0.00006 0.00001 0.00003 -0.00009 -0.00003 -0.00001 0.00026 0.00021 0.00026 0.00026 0.00021 0.00027 0.00022 0.00016 0.00022 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00151 0.00167 0.00165 0.00158 0.00174 0.00172 0.00037 0.00035 0.00036 0.00020 0.00019 0.00020 0.00020 0.00018 0.00019 -0.00001 0.00004 0.00010 -0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00014 0.00017 0.00002 0.00000 -0.00005 -0.00006 -0.00026 -0.00012 0.00016 -0.00003 -0.00005 0.00000 0.00004 -0.00004 0.00002 0.00002 0.00005 0.00000 -0.00009 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00006 -0.00008 0.00007 0.00000 -0.00005 -0.00009 0.00004 0.00002 0.00000 0.00012 0.00000 -0.00001 0.00001 -0.00012 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00003 -0.00002 -0.00001 0.00008 -0.00007 0.00007 -0.00001 0.00001 0.00040 -0.00042 0.00055 -0.00044 -0.00012 0.00002 0.00001 -0.00008 -0.00011 0.00000 0.00017 0.00058 0.00061 -0.00136 -0.00130 -0.00129 -0.00372 -0.00379 -0.00371 -0.00044 -0.00110 0.00118 0.00090 0.00121 0.00094 0.00109 0.00082 -0.00042 -0.00036 -0.00036 -0.00034 -0.00028 -0.00028 -0.00032 -0.00026 -0.00026 0.00009 0.00016 0.00011 0.00017 0.00024 0.00019 0.00017 0.00024 0.00020 -0.00032 -0.00035 -0.00006 -0.00008 0.00029 0.00028 0.00003 0.00002 -0.00036 -0.00036 -0.00044 -0.00042 -0.00041 -0.00050 -0.00046 -0.00046 -0.00054 0.00005 0.00010 0.00008 0.00012 0.00003 0.00000 0.00004 0.00001 0.00009 0.00024 0.00009 0.00009 0.00023 0.00008 0.00008 0.00023 0.00008 0.00024 0.00017 0.00026 0.00016 0.00009 0.00018 0.00025 0.00018 0.00027 -0.00001 0.00000 -0.00006 -0.00005 -0.00004 -0.00005 -0.00001 -0.00002 -0.01191 -0.01291 -0.01276 -0.01260 -0.01359 -0.01345 -0.00289 -0.00278 -0.00294 -0.00196 -0.00184 -0.00201 -0.00204 -0.00192 -0.00208 2.66583 2.76826 2.83245 2.64849 2.36530 2.89437 2.94482 2.93194 2.08847 2.69485 2.67363 2.91677 2.09554 2.09644 2.09025 2.09092 2.08774 2.67784 2.67177 2.07245 2.08959 2.08828 2.09128 2.88349 2.09788 2.09489 2.89910 2.08799 2.66977 2.06744 2.66630 2.06959 2.07069 2.08889 2.08363 2.08742 2.87399 2.90714 2.09230 2.09208 2.08518 2.08682 2.08506 2.06301 2.04658 1.94832 1.94425 1.87924 1.93216 1.87333 1.88312 2.11948 2.11503 2.04866 1.98440 1.88521 1.90713 1.91161 1.91336 1.85770 1.92573 1.94752 1.94009 1.87871 1.88820 1.88125 2.01990 2.14588 2.11739 2.13077 2.07096 2.08146 1.94039 1.93882 1.93262 1.88555 1.88751 1.87667 1.86788 1.92456 1.92959 1.91554 1.92067 1.90543 1.84515 1.89929 1.88121 1.97375 1.92523 1.93467 2.08940 2.11194 2.08184 2.08428 2.09823 2.10067 2.09585 2.08595 2.10138 1.92852 1.91908 1.94055 1.88393 1.89615 1.89431 2.15264 1.91876 2.21179 1.97022 1.88111 1.87873 1.94173 1.94413 1.84176 1.93919 1.92504 1.93764 1.89421 1.87294 1.89314 3.06688 -0.07896 -3.04425 1.15625 -0.95254 -2.47015 1.68798 -0.41128 -0.04633 3.09521 -1.98037 1.15394 2.13296 -1.01592 0.07150 -3.07738 1.08999 -3.06781 -1.05370 -3.01657 -0.89119 1.12292 -0.96543 1.15995 -3.10912 -3.07272 1.12273 -0.97791 1.03153 -1.05620 3.12634 -1.01360 -3.10133 1.08121 -0.00482 3.14095 -3.13940 0.00637 -3.13820 0.00321 -0.00360 3.13781 3.11020 -1.07256 1.01149 0.99955 3.09996 -1.09917 -1.03271 1.06771 -3.13143 3.14144 -0.00199 -0.00463 3.13512 -0.00092 -3.14153 3.14085 0.00025 1.28279 -2.92403 -0.74640 -2.91190 -0.83554 1.34209 -0.81464 1.26172 -2.84383 -3.12854 -1.05070 1.04767 1.10986 -3.09549 -0.99711 -1.06264 1.01520 3.11357 -0.00010 3.14132 -3.13988 0.00154 0.00283 -3.13859 -3.13975 0.00201 -3.10671 1.02506 -0.95393 0.03483 -2.11659 2.18760 -1.03763 -3.13894 1.04529 1.07979 -1.02152 -3.12048 3.12947 1.02815 -1.07081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.059002 0.008158 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.548101e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 18 19 19 19 8 11 12 17 17 5 6 7 20 8 9 10 21 22 23 24 25 13 14 26 27 28 29 12 31 32 16 30 15 33 15 34 35 36 37 38 18 19 39 40 41 42 43 1.4107 1.4649 1.4988 1.4015 1.2516 1.5316 1.5583 1.5515 1.1052 1.426 1.4148 1.5435 1.1089 1.1094 1.1061 1.1065 1.1048 1.417 1.4138 1.0967 1.1058 1.1051 1.1067 1.5259 1.1102 1.1086 1.5341 1.1049 1.4128 1.094 1.411 1.0952 1.0958 1.1054 1.1026 1.1046 1.5209 1.5384 1.1073 1.107 1.1034 1.1043 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 5 5 5 6 6 7 4 4 8 4 4 4 10 10 21 4 4 4 23 23 24 1 1 5 5 5 14 6 6 6 27 27 28 1 1 1 12 12 31 2 2 2 11 11 16 8 8 15 9 9 15 13 13 14 12 12 12 36 36 37 2 2 3 17 17 17 19 19 39 18 18 18 41 41 42 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 17 6 7 20 7 20 20 8 9 9 10 21 22 21 22 22 23 24 25 24 25 25 5 13 13 14 26 26 27 28 29 28 29 29 12 31 32 31 32 32 11 16 30 16 30 30 15 33 33 15 34 34 14 35 35 36 37 38 37 38 38 3 18 18 19 39 40 39 40 40 41 42 43 42 43 43 118.2048 117.2752 111.6375 111.3881 107.6739 110.7072 107.334 107.8929 121.4397 121.1812 117.3779 113.6954 108.0146 109.2757 109.5256 109.6286 106.4367 110.3369 111.584 111.1566 107.6451 108.1857 107.7872 115.7328 122.9479 121.3188 122.0846 118.6561 119.2593 111.1765 111.0862 110.7298 108.034 108.1426 107.5294 107.0177 110.269 110.5603 109.7572 110.0438 109.1719 105.719 108.8139 107.7858 113.0878 110.307 110.8551 119.7139 121.0039 119.2821 119.4208 120.2198 120.3593 120.0829 119.5171 120.4 110.4985 109.957 111.1836 107.9425 108.6417 108.5316 123.3408 109.9327 126.7264 112.8851 107.7564 107.6673 111.2211 111.4153 105.5318 111.1064 110.2964 111.0233 108.5364 107.3115 108.4593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 17 17 17 12 12 6 6 7 7 20 20 5 5 5 7 7 7 20 20 20 5 5 5 6 6 6 20 20 20 4 4 9 9 4 4 8 8 4 4 4 21 21 21 22 22 22 1 1 5 5 5 5 26 26 1 1 1 31 31 31 32 32 32 2 2 2 11 11 11 30 30 30 8 8 33 33 9 9 34 34 2 2 2 3 3 3 17 17 17 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 8 11 11 11 12 12 12 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 13 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:10,19,7,16,6,18,14,15,9,13,11,4,12,5,8,17,3,1,2/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CC3CCC3C3CCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s1;s2s11;s8;s9;s13s14;s12;s2s3;s17;s18;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s12;s11;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.314516 0.000000 4.585441 2.260046 0.000000 2.737384 5.641148 6.158969 0.000000 2.341566 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5.732383 5.973572 3.732535 6.086549 5.285621 1.525907 0.000000 2.484462 4.892526 6.603297 3.886862 2.478392 4.814818 4.853863 1.417049 2.813632 4.765032 2.877230 4.374897 0.000000 4.231809 6.829156 8.288265 3.878909 2.475015 4.499117 4.444166 2.822428 1.413830 4.875627 5.127821 6.515293 2.446445 0.000000 3.759362 6.219464 7.910508 4.390220 2.858598 5.168482 5.161644 2.447164 2.439166 5.264443 4.289161 5.780572 1.412779 1.410954 0.000000 3.787953 2.466389 3.512652 6.418390 6.187174 7.260922 7.421622 4.998965 7.414980 6.747729 2.553017 1.534128 5.348768 7.671789 6.750851 0.000000 3.784614 1.401527 1.251646 5.215925 5.650251 5.448224 6.363303 5.058700 7.001087 4.712812 3.618182 2.477098 6.021942 7.737092 7.307788 3.323366 0.000000 4.740854 2.393872 2.481185 5.756795 6.248234 5.573161 7.015643 5.814111 7.493176 4.538308 4.696628 3.797373 6.750324 8.250064 7.918105 4.575889 1.520857 0.000000 5.922803 3.770857 2.897888 6.465081 7.234132 6.122167 7.547249 7.002099 8.483466 5.228530 6.034677 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7.877071 8.417889 3.099758 3.042513 2.650285 1.785978 0.000000 3.888920 6.315947 6.414123 2.205700 2.783510 3.527885 1.104785 3.630785 3.380804 4.785559 5.208124 5.803091 4.704084 4.514507 5.069105 7.147944 6.547130 7.404590 8.006576 2.528125 3.730461 3.838701 1.790756 1.786525 0.000000 4.565230 7.083908 8.045334 2.755815 2.166256 3.076016 2.941511 3.421837 1.096694 4.000272 5.862765 6.954589 3.910311 2.171944 3.429681 8.342983 7.638497 8.039534 8.890095 3.808168 3.918556 2.474968 3.893049 2.364632 3.403611 0.000000 4.856143 5.347289 6.036030 3.555445 4.120661 2.199583 4.750759 4.765193 4.655575 1.105763 5.892540 6.212355 5.744279 5.650904 6.129950 7.633130 5.324196 4.851941 5.345488 3.785414 2.518631 2.532166 4.870955 4.976683 5.683073 4.645977 0.000000 3.514875 4.538530 5.783016 2.878061 2.806110 2.197920 4.333448 3.192575 3.377695 1.105072 4.504920 5.162328 4.011613 4.160699 4.430961 6.556930 4.970040 4.850434 5.788568 3.153550 3.106894 2.543679 4.822762 4.601769 5.045999 3.727375 1.788989 0.000000 3.409693 3.664204 4.322539 2.846446 3.480392 2.194603 4.235697 3.754186 4.498533 1.106661 4.363177 4.489786 4.908143 5.501464 5.670498 5.928539 3.638229 3.477966 4.190653 2.572018 2.548835 3.106813 4.368285 4.828701 4.944346 4.803004 1.791506 1.783976 0.000000 2.524184 2.116372 2.360651 4.615025 4.758267 5.543302 5.466584 3.915469 6.123162 5.340358 2.172442 1.104923 4.783310 6.725264 6.151306 2.186626 2.528956 4.002144 4.971278 3.612769 5.835956 6.525025 5.688095 6.484871 5.229119 6.894834 6.288735 5.408645 4.520207 0.000000 2.122514 3.381153 4.848091 4.849928 4.146608 5.985925 5.749211 2.814512 5.160455 5.806019 1.110152 2.169351 2.893145 5.220855 4.249654 2.714688 4.542548 5.726585 7.029369 4.293043 6.675816 6.671314 6.414036 6.508079 5.344077 6.169639 6.853532 5.393006 5.367867 2.625626 0.000000 2.124956 2.539569 4.653940 4.785292 4.054654 5.504116 6.053782 2.734858 5.040718 4.888062 1.108575 2.171836 2.793656 5.088594 4.127020 2.910116 3.904221 4.703822 6.167309 4.292735 6.281069 6.178295 6.702881 6.743186 5.971505 6.048433 5.811476 4.320603 4.439508 3.076168 1.808232 0.000000 2.758830 4.711524 6.584131 4.770147 3.472276 5.707782 5.768098 2.191366 3.907628 5.490744 2.553910 4.067915 1.094045 3.432346 2.169068 4.767606 5.977109 6.773990 8.177513 4.723881 6.668390 6.041732 6.691920 6.172739 5.532607 5.004286 6.462712 4.717120 5.474027 4.645310 2.364254 2.299362 0.000000 5.326696 7.896835 9.363804 4.748055 3.461381 5.218666 5.138452 3.917582 2.181058 5.649188 6.200473 7.603826 3.441073 1.095182 2.179959 8.736330 8.799410 9.252713 10.372368 5.584958 6.216787 4.701359 6.199327 4.684642 5.236293 2.501100 6.303326 4.931975 6.385856 7.818043 6.251853 6.112090 4.338092 0.000000 4.651549 6.940235 8.761493 5.485972 3.954341 6.228643 6.221467 3.438052 3.436994 6.242234 4.934576 6.457116 2.173029 2.180875 1.095762 7.253581 8.118475 8.720510 10.065185 5.918416 7.294353 6.110408 7.296177 6.183712 6.074767 4.340101 7.058635 5.337002 6.645585 6.923105 4.760795 4.641593 2.487752 2.518976 0.000000 4.074686 3.435770 4.251831 6.726789 6.411169 7.751861 7.567737 5.188764 7.584230 7.413386 2.845594 2.182457 5.422597 7.763447 6.790688 1.105388 4.261734 5.603078 6.731394 5.873759 8.211827 8.627847 7.964343 8.498727 7.136799 8.533527 8.368118 7.198918 6.663347 2.540773 2.560356 3.367641 4.778547 8.806126 7.229948 0.000000 4.569938 2.712260 3.107052 6.992818 6.959464 7.745851 7.960425 5.875039 8.252916 7.199787 3.499322 2.173482 6.356579 8.618455 7.766489 1.102619 3.127360 4.355889 5.340677 6.016576 8.059924 8.729499 8.175406 8.957271 7.723437 9.125083 8.014198 7.139521 6.274058 2.513699 3.752351 3.869797 5.833954 9.696693 8.313174 1.785665 0.000000 4.185965 2.730041 4.253245 6.914750 6.513510 7.654318 8.044066 5.236419 7.644730 6.973681 2.805642 2.190537 5.362107 7.748373 6.715610 1.104615 3.784711 4.777522 6.090357 6.115816 8.195370 8.509733 8.474887 8.917633 7.828445 8.622618 7.807576 6.641341 6.205799 3.109079 2.995732 2.731760 4.644752 8.776773 7.097167 1.795177 1.791689 0.000000 5.276803 2.625822 3.160473 6.611721 6.918980 6.442475 7.940434 6.326138 8.117657 5.280754 4.964303 4.060946 7.083428 8.731081 8.263779 4.533283 2.136866 1.107271 2.196783 5.817617 6.610080 7.386527 7.972968 8.780357 8.292751 8.739795 5.554744 5.418438 4.287419 4.491800 5.961926 4.780223 6.963992 9.723774 8.966179 5.623691 4.270708 4.508503 0.000000 4.381834 2.581146 3.186499 5.118485 5.563689 4.753051 6.473489 5.252566 6.715299 3.568053 4.555240 4.001044 6.187717 7.477196 7.241692 5.004338 2.135494 1.106992 2.199018 4.446886 4.912995 5.678809 6.497934 7.236989 6.972921 7.218002 3.822299 3.848026 2.576262 4.273339 5.649281 4.451772 6.329089 8.434951 8.060860 6.004526 5.007981 5.129295 1.762929 0.000000 6.483849 4.117247 2.848344 7.242877 8.007025 7.046850 8.247953 7.675971 9.311684 6.235340 6.433687 5.226111 8.718559 10.197266 9.926745 5.721347 2.817104 2.192419 1.103417 6.324809 6.808345 8.087985 7.941033 9.180877 8.606672 9.760485 6.416807 6.773642 5.167322 5.116229 7.345975 6.631970 8.737315 11.211877 10.770515 6.658096 5.108097 6.103073 2.566344 3.117458 0.000000 6.699316 4.571267 3.987738 7.080007 7.833856 6.521059 8.209652 7.667827 8.996780 5.490571 6.836948 5.929378 8.689117 9.888273 9.745734 6.650620 3.500412 2.182815 1.104294 6.355659 6.298459 7.445004 7.933948 9.000383 8.767956 9.351106 5.393297 6.043633 4.555738 5.976360 7.875130 6.838448 8.823955 10.822534 10.590223 7.666803 6.257131 6.859004 2.532060 2.538599 1.792131 0.000000 5.778420 4.093053 2.887163 5.903651 6.863678 5.532402 6.840342 6.815261 8.110761 4.857147 6.126569 5.186096 8.005559 9.140202 9.089403 6.111047 2.821780 2.191350 1.103388 5.087017 5.163107 6.552217 6.451331 7.709666 7.339332 8.415913 4.976428 5.585683 3.854747 4.932690 7.098941 6.401030 8.239933 10.107211 10.025867 6.992991 5.750725 6.583683 3.115148 2.563093 1.777517 1.791239 0.000000 0.4944450 0.2204015 0.1760520 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= 230 230 230 230 230 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11819 LenP2D= 37053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.32D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -848.191819694771 -848.260900466677 -0.069080771906 -848.518408004009 -0.257507537332 -847.367570094197 1.150837909812 -848.518012330538 -1.150442236341 -848.649077022543 -0.131064692005 -848.650183063660 -0.001106041117 -848.650497300668 -0.000314237007 -848.650600879086 -0.000103578418 -848.650610937402 -0.000010058317 -848.650653854808 -0.000042917406 -848.650653825814 0.000000028995 -848.650654128198 -0.000000302384 -848.650654207328 -0.000000079131 -848.650654226795 -0.000000019467 -848.650654228077 -0.000000001281 -848.650654228158 -0.000000000081 -848.650654228171 -0.000000000014 -848.650654228 18 8.452655637196e+02 -4.894912091604e+03 1.742637246499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.24941775e-01 8.54698993e-01 7.43099722e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005076479 -0.002322211 0.001514751 -0.000021007 0.017112582 -0.005707073 0.005574828 -0.069172879 0.014641108 0.008404032 -0.007922126 0.003515233 0.005854203 0.000849449 0.000909884 -0.000604097 -0.004137811 0.000065830 0.000280229 -0.000881078 0.005701222 -0.007532641 -0.010252004 -0.001172274 -0.007353786 -0.001474553 -0.002474159 0.001539270 0.001320468 -0.004886563 -0.005445564 -0.011654758 -0.000832759 -0.000215180 0.005615259 -0.000403294 0.001773289 0.004463534 0.000598723 -0.010575890 0.000076010 -0.003345308 0.000997965 0.011352069 0.000308245 0.005479481 -0.008241422 0.009325084 0.000509720 0.058105063 -0.012357368 0.007624234 0.009195100 -0.002548905 0.006125715 -0.007315143 -0.007794288 -0.011257430 0.002223845 -0.004270583 0.000494355 -0.000814268 0.001138814 -0.001739539 0.001145134 0.000246771 0.001635102 -0.007217240 -0.000253771 -0.007035517 0.000949713 -0.002942677 0.000319461 0.002497199 0.005518902 -0.003048603 -0.002641044 -0.001016610 -0.000573714 -0.002922095 -0.006779877 -0.000931333 0.005241068 -0.000660718 0.005383589 -0.002162052 0.002850426 0.000012149 0.008938491 0.004239554 0.002567487 0.003317175 0.003524185 0.003302896 0.000279516 0.002378406 0.005353371 0.003979182 0.001987963 -0.005028451 0.002664103 -0.001560077 -0.000745625 0.004576949 -0.000188892 -0.004786410 -0.000643907 0.002385406 0.000749884 -0.002105860 -0.000438750 0.000023991 0.006267326 -0.000918040 -0.001657797 -0.002714470 -0.001000041 -0.000382437 -0.006389710 0.003687341 0.000764303 -0.002046247 0.001779780 0.003462587 0.002507522 -0.002912091 -0.004373598 0.000354121 -0.001853511 0.069172879 0.009343240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.667554743427 -848.667564267611 -0.000009524184 -848.667564256719 0.000000010891 -848.667564288059 -0.000000031339 -848.667564299119 -0.000000011060 -848.667564300982 -0.000000001863 -848.667564301047 -0.000000000065 -848.667564301087 -0.000000000040 -848.667564301 8 8.443436813462e+02 -4.916146261033e+03 1.753869719372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800673 -18.789853 -18.758450 -10.025586 -9.968242 -9.962021 -9.959296 -9.913521 -9.905223 -9.903454 -9.903038 -9.901833 -9.898412 -9.896603 -9.894308 -9.887181 -9.884621 -9.875389 -9.872060 -1.003224 -0.967548 -0.927042 -0.775214 -0.738338 -0.722779 -0.704972 -0.670639 -0.667750 -0.641847 -0.627785 -0.604580 -0.566847 -0.554618 -0.539786 -0.530947 -0.505328 -0.495966 -0.476175 -0.450052 -0.434700 -0.428710 -0.416661 -0.411785 -0.406381 -0.394617 -0.390370 -0.383889 -0.380447 -0.376173 -0.360067 -0.358355 -0.357043 -0.344813 -0.340474 -0.335461 -0.329040 -0.327279 -0.320317 -0.318781 -0.310064 -0.303839 -0.300563 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0.823894 0.834232 0.854176 0.859645 0.893996 0.902575 0.906782 0.920023 0.926962 0.936170 0.951102 0.955125 0.976077 0.986748 0.995030 1.019714 1.037198 1.044628 1.056755 1.062282 1.072878 1.076042 1.083782 1.092275 1.099532 1.102115 1.118467 1.121016 1.129319 1.158720 1.164126 1.180023 1.188033 1.220236 1.235068 1.245126 1.254672 1.268199 1.305390 1.328839 1.336970 1.381057 1.393060 1.440387 1.520800 1.661907 1.739375 1.817031 22.321481 22.386691 22.481173 22.537139 22.567617 22.572803 22.589078 22.603500 22.625831 22.629729 22.647841 22.670176 22.675154 22.701717 22.721982 22.795425 41.508760 41.544836 41.573842 29.115656 29.115812 29.117168 15.957751 15.958816 15.957547 15.955660 15.956320 15.954355 15.955448 15.954674 15.956059 15.954502 15.955692 15.958224 15.957685 15.958585 15.956980 15.957339 2.472033 2.521991 2.805735 1.519668 1.580568 1.391958 1.474772 1.644071 1.552929 1.418900 1.582022 1.567161 1.422303 1.485184 1.497595 1.549934 1.435525 1.357811 1.468672 1.380287 1.337359 1.169455 1.326053 1.440159 1.314358 1.228009 1.714579 1.300078 1.226622 1.044490 1.100789 1.286342 1.026378 1.328277 1.477437 1.282481 1.309363 1.264843 1.236764 1.257187 1.335007 1.298931 1.419455 1.831518 1.471551 1.343145 1.493040 1.354996 1.545476 2.344231 2.412183 1.202156 1.665735 2.239877 1.407608 1.589557 2.050734 2.093750 1.210924 1.174073 1.192315 1.244992 1.491733 1.232779 1.205325 1.122396 1.258851 1.220691 1.184163 1.320530 1.221377 1.424076 1.135052 1.035098 1.114268 1.327406 1.396528 1.242748 1.238971 1.143969 1.210141 1.507235 1.447678 1.279397 1.304459 1.125954 1.287281 1.072899 1.562418 1.315932 1.345483 1.602506 1.217951 1.270108 1.102514 1.427105 1.369367 1.607064 1.292310 1.652688 1.469199 1.372095 1.411311 1.599585 1.458959 1.429307 1.426446 1.561460 1.789330 1.638390 1.497143 1.580308 1.442622 1.521780 1.882443 2.187552 1.974962 1.814356 2.014218 2.214589 2.036545 1.888797 1.899107 2.009298 2.021020 2.139247 2.002183 2.271925 1.942663 1.853690 2.137596 1.802849 2.410265 2.815947 2.261264 2.007529 2.283809 1.764015 1.885670 1.753553 2.087395 1.969835 3.269073 2.402996 2.208068 2.357597 2.123626 2.252062 2.619012 2.392625 2.466869 2.467866 2.702092 2.739766 2.747740 2.810823 3.027310 3.001927 2.904123 2.990746 2.993768 2.973887 2.927180 3.000512 2.889380 2.947076 2.952246 2.885336 2.742054 2.880892 2.741711 2.665220 2.654619 2.603280 2.736203 2.683568 2.611712 2.689310 2.621493 2.609764 2.661301 2.654741 2.938818 2.890518 2.605167 2.921616 2.646348 2.794026 2.723570 2.747333 2.845890 2.814527 3.091899 2.851879 2.746910 2.998114 3.095686 5.018166 5.288778 5.442117 57.408450 57.405464 57.411433 57.410865 57.405776 57.406325 57.404943 57.399573 57.377121 57.400967 57.379567 57.385177 57.394678 57.386191 57.398225 57.384406 105.850382 105.841650 105.841121 8.443436813462D+02 PT10503S Sat Jan 6 12:25:55 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.284595 -0.289489 -0.215123 -0.180049 0.344403 -0.376781 -0.738766 0.206758 -0.391639 -0.705643 -0.352950 0.016040 -0.377981 -0.275541 -0.245161 -0.744407 0.282958 -0.486513 -0.685065 0.240074 0.199177 0.196439 0.217087 0.209776 0.227680 0.237643 0.212935 0.229983 0.214242 0.264159 0.221211 0.243373 0.253521 0.226933 0.226099 0.229273 0.256731 0.226615 0.230836 0.242985 0.242921 0.225228 0.224621 0.00000 -9.96202 -9.95930 -9.91352 -9.90522 -9.90345 -9.90304 -9.90183 -9.89841 -9.89660 -9.89431 -9.88718 -9.88462 -9.87539 -9.87206 -1.00322 -0.96755 -0.92704 -0.77521 -0.73834 -0.72278 -0.70497 -0.67064 -0.66775 -0.64185 -0.62779 -0.60458 -0.56685 -0.55462 -0.53979 -0.53095 -0.50533 -0.49597 -0.47617 -0.45005 -0.43470 -0.42871 -0.41666 -0.41179 -0.40638 -0.39462 -0.39037 -0.38389 -0.38045 -0.37617 -0.36007 -0.35835 -0.35704 -0.34481 -0.34047 -0.33546 -0.32904 -0.32728 -0.32032 -0.31878 -0.31006 -0.30384 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0.98675 0.99503 1.01971 1.03720 1.04463 1.05675 1.06228 1.07288 1.07604 1.08378 1.09227 1.09953 1.10211 1.11847 1.12102 1.12932 1.15872 1.16413 1.18002 1.18803 1.22024 1.23507 1.24513 1.25467 1.26820 1.30539 1.32884 1.33697 1.38106 1.39306 1.44039 1.52080 1.66191 1.73937 1.81703 22.32148 22.38669 22.48117 22.53714 22.56762 22.57280 22.58908 22.60350 22.62583 22.62973 22.64784 22.67018 22.67515 22.70172 22.72198 22.79543 41.50876 41.54484 41.57384 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80067 -18.78985 -18.75845 -10.02559 -9.96824 -9.96202 -9.95930 -9.91352 -9.90522 -9.90345 -9.90304 -9.90183 -9.89841 -9.89660 -9.89431 -9.88718 -9.88462 -9.87539 -9.87206 -1.00322 -0.96755 -0.92704 -0.77521 -0.73834 -0.72278 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-0.89138 -1.26190 0.32738 -0.37017 -1.15511 -0.70886 -0.17809 -0.04670 -0.06080 -0.05949 -0.35571 -0.08896 0.07258 0.36921 -0.01499 0.02858 0.02903 -0.02684 0.15861 -0.02693 0.13184 0.11615 -0.04287 0.06355 -0.04175 0.15325 -0.03384 0.02581 -0.00384 -0.04197 -0.00645 0.00220 -0.08382 -0.09551 0.00632 0.00216 0.00057 -0.01539 0.08973 -0.02596 0.00071 -0.00055 -0.00036 0.00114 0.00700 -0.00016 0.00044 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 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13231 0.85937 0.94148 0.91059 1.01125 1.16257 1.26201 0.21149 0.36783 0.41933 1.13242 0.85927 0.94981 0.90896 1.19005 1.13800 1.08454 0.39562 0.32899 0.29095 1.13254 0.85916 0.97640 0.85648 1.07419 1.11195 1.19032 0.39844 0.31428 0.33769 1.17430 0.81407 0.72048 0.61417 0.91988 0.84021 0.86711 0.16167 0.03880 0.04931 1.17438 0.81389 0.75065 0.44028 0.89441 0.89249 0.80082 -0.13889 -0.09855 0.12800 1.17433 0.81424 0.72633 0.61993 0.89407 0.89729 0.85175 0.14424 0.15541 0.08626 1.17427 0.81430 0.72524 0.70379 0.89625 0.88908 0.91307 0.18465 0.18824 0.23303 1.17444 0.81384 0.77119 0.35385 0.76782 0.92971 0.83592 0.00494 0.01167 0.13905 1.17438 0.81401 0.75187 0.54235 0.90336 0.91243 0.79916 0.11429 0.12203 0.24407 1.17425 0.81433 0.72384 0.69486 0.89030 0.90626 0.90593 0.18595 0.20245 0.19885 1.17439 0.81410 0.74593 0.62828 0.81656 0.85308 0.92749 0.05938 0.11501 0.15761 1.17445 0.81398 0.74506 0.56940 0.86491 0.96959 0.70860 0.03807 0.11135 0.01945 1.17431 0.81410 0.74583 0.53340 0.91384 0.89551 0.83113 0.06703 0.12238 0.26313 1.17438 0.81415 0.75049 0.53451 0.91393 0.89770 0.80388 0.16053 0.01784 0.20400 1.17441 0.81411 0.75225 0.54558 0.89121 0.92012 0.79344 0.03441 0.13072 0.19114 1.17422 0.81432 0.72546 0.69610 0.90278 0.91561 0.90271 0.19758 0.19648 0.17922 1.17470 0.81398 0.81191 0.23750 0.73284 0.77744 0.90876 0.13594 0.06726 0.04698 1.17423 0.81420 0.72525 0.64765 0.92402 0.91040 0.85181 0.17853 0.13179 0.13430 1.17423 0.81442 0.72496 0.68133 0.91707 0.87308 0.91910 0.21496 0.13648 0.20460 0.51433 0.23673 0.51434 0.28894 0.51485 0.29090 0.51118 0.27578 0.51209 0.28371 0.51059 0.26239 0.51690 0.25192 0.51144 0.28015 0.51027 0.26010 0.51134 0.27909 0.50727 0.23685 0.51168 0.28830 0.51050 0.26744 0.51787 0.23703 0.51630 0.26001 0.51633 0.26044 0.50766 0.27591 0.50815 0.24187 0.50830 0.27149 0.50671 0.25284 0.50655 0.24682 0.50904 0.26230 0.51068 0.27458 0.50912 0.26161 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.278229 -0.278604 -0.251460 -0.200012 0.342545 -0.363863 -0.721922 0.197574 -0.377932 -0.697035 -0.291815 -0.014859 -0.360668 -0.271406 -0.247404 -0.704477 0.292694 -0.492175 -0.660235 0.248940 0.196719 0.194244 0.213038 0.204198 0.227029 0.231184 0.208403 0.229625 0.209562 0.255882 0.200027 0.222063 0.245093 0.223692 0.223228 0.216431 0.249979 0.220210 0.240446 0.246623 0.228667 0.214732 0.229269 0.00000 1.30069525e-01 9.33738387e-01 -1.41695549e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3306 2.3733 -0.0360 2.3965 -112.9017 -114.1580 -110.6721 6.2582 -0.3506 9.3154 -0.3244 -1.5807 1.9051 6.2582 -0.3506 9.3154 17.5008 54.6079 -47.1900 -13.4047 37.1065 -53.1838 31.7212 17.5650 -15.2946 13.1721 -5339.2029 -1708.9987 -1474.1928 326.8269 -56.2356 301.4397 -349.9405 -36.8265 -379.1117 -1234.8469 -1183.7389 -548.1884 -76.3860 -53.2616 130.5141 0 -848.6675643 7.908E-9 4.838E-6 -0.241187,-1.1752439,1.4164308,4.6527909,-0.2606683,6.9257452 C01 [X(C16H24O3)] 0.1300695 0.9337384 -0.0141696 @ -0.000003911 -0.000007919 -0.000004441 0.000002533 0.000004712 -0.000008252 0.000002607 -0.000004596 -0.000002484 -0.000002583 -0.000000197 0.000001828 -0.000000491 0.000002975 -0.000000350 0.000001009 0.000004310 -0.000004262 -0.000000262 0.000002489 -0.000005592 0.000003692 0.000000020 0.000000374 0.000001870 0.000001515 0.000001763 -0.000000112 0.000004166 -0.000002743 0.000004435 0.000004197 0.000007423 -0.000003213 -0.000002958 0.000022120 -0.000001014 -0.000001376 0.000000455 0.000001251 0.000005565 0.000001185 -0.000000141 0.000001326 0.000003362 -0.000004516 -0.000008992 -0.000004550 -0.000001506 -0.000003414 -0.000000306 -0.000018015 0.000013544 -0.000011240 0.000014633 -0.000010128 0.000001184 -0.000000662 0.000000863 -0.000001202 -0.000001021 0.000003700 -0.000004450 -0.000000432 0.000005113 -0.000003786 -0.000001708 0.000000773 -0.000006088 -0.000002008 0.000001970 -0.000004848 -0.000002072 -0.000000417 -0.000004029 -0.000000724 0.000004044 -0.000000799 0.000000305 0.000005404 -0.000001981 0.000001211 0.000004095 -0.000000119 0.000001579 0.000003052 -0.000000649 -0.000000485 -0.000004708 0.000001833 0.000000106 -0.000006627 0.000000965 0.000001833 -0.000001628 0.000003038 0.000000763 -0.000001460 0.000004285 0.000001037 0.000003043 0.000001301 0.000002159 0.000001106 0.000005083 -0.000000293 -0.000007767 0.000004030 0.000000214 -0.000005793 0.000003017 0.000000783 -0.000004545 0.000005414 0.000005990 -0.000002505 0.000006775 0.000006002 -0.000009398 0.000001828 -0.000005044 0.000007054 0.000000504 0.000000859 0.000000469 -0.000001026 -0.000004660 -0.000001079 -0.000004570 240.16939999999988 AuxInfo=1/0/N:10,19,7,16,6,18,14,15,9,13,11,4,12,5,8,17,3,1,2/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CC3CCC3C3CCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s1;s2s11;s8;s9;s13s14;s12;s2s3;s17;s18;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s12;s11;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000228707 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:10,19,7,16,6,18,14,15,9,13,11,4,12,5,8,17,3,1,2/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CC3CCC3C3CCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s1;s2s11;s8;s9;s13s14;s12;s2s3;s17;s18;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s12;s11;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5087.inp" -scrdir="/scratch/" chk=000228707-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 000228707 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000065 0.085531 0.026355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.246055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.2653027526 238 552 238 72 72 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 43 43 43 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 0 240.16939999999988 AuxInfo=1/0/N:10,19,7,16,6,18,14,15,9,13,11,4,12,5,8,17,3,1,2/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CC3CCC3C3CCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s1;s2s11;s8;s9;s13s14;s12;s2s3;s17;s18;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s12;s11;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909996 0.000000 4.192376 2.336492 0.000000 2.837674 4.959064 5.442010 0.000000 2.402198 5.008857 6.056971 1.531638 0.000000 3.874366 5.372492 5.836146 1.558309 2.556247 0.000000 3.980897 6.224427 6.340434 1.551534 2.546847 2.558396 0.000000 1.410699 4.143873 5.545420 2.580323 1.426045 3.620607 3.675663 0.000000 3.690269 6.300405 7.460314 2.567409 1.414832 3.193618 3.117895 2.427135 0.000000 3.774203 4.590427 5.386775 2.596901 3.113009 1.543491 3.951178 3.701384 3.843407 0.000000 1.464880 2.411236 4.102325 4.298727 3.746262 5.241384 5.410850 2.467653 4.893292 4.880950 0.000000 2.404713 1.498816 2.791579 4.912623 4.790117 5.732384 5.973573 3.732535 6.086550 5.285622 1.525907 0.000000 2.484463 4.892527 6.603297 3.886862 2.478392 4.814819 4.853863 1.417050 2.813631 4.765033 2.877230 4.374897 0.000000 4.231809 6.829156 8.288265 3.878909 2.475015 4.499117 4.444165 2.822429 1.413829 4.875627 5.127821 6.515293 2.446445 0.000000 3.759362 6.219464 7.910509 4.390220 2.858598 5.168482 5.161644 2.447165 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6.221352 7.704440 5.570480 5.640246 5.911802 2.512406 0.000000 4.622274 6.337912 6.934548 2.190990 2.800921 1.109384 2.829100 4.055966 2.909750 2.182548 5.999381 6.660922 5.053340 4.181188 5.100057 8.175898 6.504374 6.568008 7.128907 3.081819 1.776686 0.000000 4.610714 6.473248 6.206368 2.196270 3.504787 2.798620 1.106110 4.558229 4.160134 4.203731 6.005837 6.323074 5.827109 5.519030 6.225084 7.772623 6.370857 6.968359 7.276778 2.491262 2.479507 3.195109 0.000000 4.762936 7.126947 7.383668 2.212368 2.855987 2.829415 1.106469 4.170803 2.898607 4.306915 6.203164 6.912435 5.165529 4.198696 5.172588 8.362174 7.326612 7.877070 8.417889 3.099758 3.042512 2.650285 1.785978 0.000000 3.888920 6.315948 6.414122 2.205700 2.783510 3.527885 1.104785 3.630785 3.380803 4.785559 5.208123 5.803091 4.704083 4.514506 5.069104 7.147943 6.547130 7.404590 8.006575 2.528125 3.730461 3.838701 1.790756 1.786526 0.000000 4.565229 7.083908 8.045334 2.755815 2.166255 3.076016 2.941511 3.421837 1.096694 4.000272 5.862765 6.954589 3.910310 2.171944 3.429681 8.342983 7.638497 8.039533 8.890095 3.808167 3.918555 2.474968 3.893049 2.364633 3.403611 0.000000 4.856142 5.347289 6.036030 3.555445 4.120660 2.199583 4.750760 4.765194 4.655575 1.105762 5.892539 6.212354 5.744279 5.650904 6.129950 7.633129 5.324195 4.851940 5.345487 3.785414 2.518632 2.532166 4.870954 4.976683 5.683074 4.645977 0.000000 3.514874 4.538530 5.783016 2.878061 2.806109 2.197921 4.333448 3.192575 3.377696 1.105073 4.504919 5.162328 4.011613 4.160699 4.430961 6.556929 4.970039 4.850433 5.788567 3.153549 3.106894 2.543679 4.822762 4.601769 5.046000 3.727375 1.788989 0.000000 3.409693 3.664204 4.322539 2.846447 3.480392 2.194604 4.235698 3.754186 4.498534 1.106661 4.363177 4.489786 4.908144 5.501464 5.670499 5.928539 3.638228 3.477966 4.190653 2.572019 2.548835 3.106813 4.368285 4.828701 4.944347 4.803004 1.791505 1.783976 0.000000 2.524184 2.116373 2.360651 4.615025 4.758267 5.543303 5.466584 3.915469 6.123162 5.340358 2.172442 1.104923 4.783310 6.725264 6.151306 2.186625 2.528956 4.002144 4.971278 3.612769 5.835956 6.525025 5.688095 6.484871 5.229118 6.894834 6.288735 5.408645 4.520207 0.000000 2.122514 3.381153 4.848091 4.849928 4.146608 5.985926 5.749211 2.814511 5.160454 5.806019 1.110153 2.169351 2.893145 5.220854 4.249654 2.714688 4.542548 5.726585 7.029368 4.293043 6.675816 6.671314 6.414036 6.508080 5.344077 6.169639 6.853532 5.393005 5.367867 2.625626 0.000000 2.124956 2.539569 4.653940 4.785292 4.054654 5.504116 6.053782 2.734858 5.040718 4.888062 1.108575 2.171836 2.793656 5.088594 4.127021 2.910115 3.904221 4.703822 6.167308 4.292735 6.281069 6.178295 6.702880 6.743186 5.971504 6.048433 5.811475 4.320603 4.439508 3.076169 1.808231 0.000000 2.758831 4.711524 6.584131 4.770148 3.472277 5.707783 5.768099 2.191367 3.907628 5.490744 2.553910 4.067916 1.094045 3.432346 2.169069 4.767606 5.977109 6.773990 8.177513 4.723880 6.668390 6.041733 6.691920 6.172740 5.532607 5.004287 6.462712 4.717120 5.474027 4.645310 2.364254 2.299362 0.000000 5.326697 7.896836 9.363804 4.748056 3.461381 5.218667 5.138453 3.917583 2.181059 5.649189 6.200473 7.603827 3.441073 1.095183 2.179959 8.736330 8.799411 9.252713 10.372368 5.584958 6.216787 4.701360 6.199327 4.684643 5.236293 2.501101 6.303326 4.931976 6.385857 7.818044 6.251853 6.112091 4.338093 0.000000 4.651549 6.940235 8.761493 5.485972 3.954341 6.228643 6.221467 3.438053 3.436994 6.242235 4.934576 6.457116 2.173029 2.180875 1.095762 7.253580 8.118475 8.720510 10.065184 5.918416 7.294353 6.110408 7.296177 6.183713 6.074767 4.340101 7.058635 5.337002 6.645586 6.923105 4.760794 4.641593 2.487752 2.518977 0.000000 4.074687 3.435771 4.251832 6.726789 6.411169 7.751862 7.567738 5.188764 7.584231 7.413387 2.845595 2.182457 5.422598 7.763448 6.790689 1.105389 4.261734 5.603078 6.731394 5.873759 8.211827 8.627847 7.964343 8.498728 7.136799 8.533527 8.368118 7.198917 6.663347 2.540774 2.560356 3.367642 4.778547 8.806127 7.229948 0.000000 4.569938 2.712260 3.107052 6.992818 6.959463 7.745852 7.960425 5.875038 8.252916 7.199787 3.499322 2.173481 6.356579 8.618454 7.766489 1.102619 3.127360 4.355889 5.340677 6.016576 8.059924 8.729499 8.175405 8.957271 7.723437 9.125082 8.014198 7.139520 6.274058 2.513699 3.752351 3.869797 5.833953 9.696693 8.313174 1.785665 0.000000 4.185966 2.730041 4.253245 6.914750 6.513510 7.654319 8.044067 5.236419 7.644731 6.973681 2.805643 2.190537 5.362108 7.748373 6.715610 1.104615 3.784711 4.777522 6.090356 6.115817 8.195370 8.509733 8.474887 8.917633 7.828445 8.622618 7.807576 6.641341 6.205799 3.109079 2.995732 2.731760 4.644753 8.776773 7.097167 1.795177 1.791689 0.000000 5.276803 2.625822 3.160474 6.611722 6.918980 6.442476 7.940435 6.326138 8.117657 5.280754 4.964303 4.060947 7.083429 8.731081 8.263780 4.533283 2.136866 1.107272 2.196783 5.817618 6.610081 7.386527 7.972968 8.780357 8.292751 8.739795 5.554744 5.418438 4.287420 4.491801 5.961926 4.780224 6.963992 9.723774 8.966179 5.623692 4.270708 4.508503 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4.555737 5.976360 7.875129 6.838448 8.823955 10.822535 10.590223 7.666803 6.257131 6.859004 2.532061 2.538599 1.792130 0.000000 5.778420 4.093053 2.887163 5.903651 6.863678 5.532403 6.840343 6.815261 8.110761 4.857147 6.126569 5.186096 8.005559 9.140202 9.089404 6.111047 2.821780 2.191350 1.103388 5.087018 5.163108 6.552217 6.451331 7.709666 7.339332 8.415912 4.976428 5.585683 3.854747 4.932691 7.098941 6.401030 8.239933 10.107211 10.025867 6.992991 5.750725 6.583682 3.115148 2.563093 1.777517 1.791238 0.000000 C16H24O3 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 0 240.16939999999988 AuxInfo=1/0/N:10,19,7,16,6,18,14,15,9,13,11,4,12,5,8,17,3,1,2/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.1/rA:43OOO1CC3CCC3C3CCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s1;s2s11;s8;s9;s13s14;s12;s2s3;s17;s18;s4;s6;s6;s7;s7;s7;s9;s10;s10;s10;s12;s11;s11;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4944450 0.2204016 0.1760520 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= 13203 NPrTT= 66174 LenC2= 11819 LenP2D= 37053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.32D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -848.222309940941 -848.240748381242 -0.018438440301 -848.487805542075 -0.247057160833 -847.609941403488 0.877864138587 -848.586905425268 -0.976964021781 -848.664311522630 -0.077406097362 -848.667345792260 -0.003034269630 -848.667568467449 -0.000222675189 -848.667602137077 -0.000033669628 -848.667605810351 -0.000003673274 -848.667525312315 0.000080498036 -848.667525506345 -0.000000194031 -848.667525575388 -0.000000069043 -848.667525778341 -0.000000202953 -848.667525811000 -0.000000032659 -848.667525812735 -0.000000001735 -848.667525812790 -0.000000000055 -848.667525812801 -0.000000000011 -848.667525813 18 8.443438466624e+02 -4.916146641924e+03 1.753869966696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297823. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.76D+02 9.31D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 8.11D+01 2.53D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.37D-01 4.53D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.65D-05 7.46D-04. 62 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.79D-09 8.72D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 4.12D-13 5.12D-08. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.13D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 582 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.192 -5.644 194.856 13.088 -10.979 142.412 337.262 -3.588 324.922 46.956 -40.152 254.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3764.300S Sat Jan 6 12:41:53 2018 -18.80064 -18.78986 -18.75844 -10.02556 -9.96824 -9.96202 -9.95931 -9.91351 -9.90522 -9.90346 -9.90304 -9.90183 -9.89841 -9.89661 -9.89432 -9.88718 -9.88462 -9.87540 -9.87206 -1.00321 -0.96755 -0.92703 -0.77522 -0.73833 -0.72278 -0.70497 -0.67064 -0.66775 -0.64185 -0.62779 -0.60457 -0.56685 -0.55462 -0.53979 -0.53095 -0.50532 -0.49597 -0.47618 -0.45004 -0.43470 -0.42870 -0.41666 -0.41178 -0.40638 -0.39462 -0.39036 -0.38388 -0.38044 -0.37617 -0.36007 -0.35835 -0.35704 -0.34481 -0.34047 -0.33546 -0.32904 -0.32728 -0.32032 -0.31878 -0.31007 -0.30384 -0.30056 -0.29306 -0.28748 -0.28030 -0.27414 -0.26989 -0.26200 -0.25371 -0.22594 -0.21629 -0.18875 -0.04243 -0.03395 -0.02135 0.04172 0.05885 0.06893 0.08326 0.09358 0.09620 0.10080 0.10696 0.11289 0.11633 0.12214 0.12879 0.13511 0.14013 0.14341 0.14469 0.15687 0.15847 0.16164 0.16323 0.16959 0.17290 0.17430 0.17586 0.18115 0.18288 0.18436 0.18880 0.19201 0.19600 0.20173 0.20683 0.21137 0.21613 0.22000 0.22240 0.22476 0.24343 0.24801 0.25035 0.25504 0.25692 0.26800 0.27220 0.27663 0.27817 0.28463 0.28957 0.29641 0.31048 0.31689 0.32741 0.33138 0.33684 0.34228 0.34416 0.35676 0.36286 0.36939 0.37779 0.38373 0.38709 0.39399 0.39650 0.40084 0.40959 0.41429 0.42065 0.42792 0.43583 0.43926 0.44903 0.45829 0.45946 0.47727 0.48301 0.49159 0.50169 0.51258 0.51956 0.52722 0.54581 0.55904 0.57959 0.59773 0.60689 0.62313 0.63428 0.64073 0.66430 0.67016 0.68541 0.71439 0.73293 0.74514 0.78974 0.82389 0.83424 0.85415 0.85965 0.89399 0.90257 0.90680 0.92002 0.92697 0.93616 0.95110 0.95513 0.97607 0.98675 0.99503 1.01971 1.03720 1.04464 1.05675 1.06228 1.07288 1.07605 1.08377 1.09226 1.09954 1.10211 1.11847 1.12100 1.12931 1.15872 1.16412 1.18003 1.18805 1.22024 1.23507 1.24513 1.25467 1.26819 1.30538 1.32882 1.33695 1.38107 1.39307 1.44038 1.52081 1.66191 1.73939 1.81702 22.32148 22.38671 22.48118 22.53714 22.56762 22.57281 22.58907 22.60350 22.62584 22.62972 22.64785 22.67018 22.67515 22.70171 22.72198 22.79542 41.50878 41.54486 41.57383 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.278272 -0.278693 -0.251538 -0.200422 0.342630 -0.363760 -0.721869 0.197614 -0.378081 -0.696985 -0.291844 -0.014854 -0.360404 -0.271385 -0.247480 -0.704372 0.292943 -0.492177 -0.660275 0.249012 0.196719 0.194263 0.213048 0.204199 0.227018 0.231211 0.208373 0.229601 0.209554 0.255872 0.200043 0.222065 0.245058 0.223690 0.223241 0.216417 0.249945 0.220176 0.240439 0.246595 0.228676 0.214739 0.229269 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 O O O C C C C C C C C C C C C C C C C -0.278272 -0.278693 -0.251538 0.048590 0.342630 0.027222 -0.077604 0.197614 -0.146869 -0.049457 0.130264 0.241018 -0.115346 -0.047695 -0.024239 -0.017834 0.292943 -0.005143 0.012410 0.00000 -1.67999527e-02 6.84438053e-01 -6.48231120e-01 2.09191611e+02 -5.64433599e+00 1.94855879e+02 1.30882236e+01 -1.09792227e+01 1.42412200e+02 -11.6991 -6.4774 -0.0003 0.0003 0.0005 5.1236 10.5168 15.7927 25.2470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3237 15.2569 24.8990 33.8837 47.5219 64.6426 76.0190 82.8635 119.2601 131.9727 147.5257 173.7598 184.0475 193.3036 204.4270 218.9788 223.6415 234.6936 245.6613 274.2961 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