Gaussian 09 GINC-KIMIK2078 CBGUSER 000270769 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,12,13,8,5,18,16,17,14,15,6,9,7,4,3,2,1/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:42O1NNCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s4;s1s2s3;s5;s7;s7;s7;s6;s6;s14;s15;s16s17;s5;s5;s2;s8;s8;s8;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15798.inp" -scrdir="/scratch/" chk=000270769.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270769 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 9 4 9 21 7 9 25 5 6 8 10 19 20 14 15 11 12 13 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 16 38 17 39 18 40 18 41 42 1.2217 1.5044 1.424 1.0193 1.5095 1.4142 1.0169 1.5515 1.5353 1.5422 1.5239 1.1075 1.1163 1.4029 1.4036 1.5409 1.5366 1.5344 1.0973 1.0946 1.0967 1.0973 1.0953 1.0964 1.0942 1.0965 1.0958 1.1032 1.0929 1.0934 1.0943 1.0929 1.1035 1.3978 1.0897 1.3975 1.0897 1.3976 1.0882 1.398 1.0881 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 7 7 9 2 2 2 5 5 6 4 4 4 10 10 19 4 4 14 3 3 3 11 11 12 4 4 4 22 22 23 1 1 2 5 5 5 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 6 6 16 6 6 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 21 21 9 25 25 5 6 8 6 8 8 10 19 20 19 20 20 14 15 15 11 12 13 12 13 13 22 23 24 23 24 24 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 120.2543 113.9419 117.845 120.8823 115.4099 118.9246 110.3909 109.2993 107.2404 111.53 111.0762 107.1539 114.2438 109.259 108.1401 109.5542 109.4461 105.8538 120.5468 120.4819 118.8942 106.7118 109.9577 108.5723 110.3091 110.4664 110.7263 110.3212 112.3768 111.6288 107.1031 106.8608 108.293 123.1455 123.1266 113.7265 110.506 112.1635 111.7911 107.3561 106.7746 107.9944 112.4674 110.3086 111.808 106.8946 108.157 106.9295 110.5211 112.41 111.5046 107.2128 107.0645 107.8782 111.878 111.536 110.634 108.192 106.9153 107.4668 120.5352 120.3969 119.0671 120.5113 120.079 119.4079 120.2477 119.7532 119.9988 120.2594 119.7813 119.9591 119.5465 120.2252 120.2281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 21 21 21 4 4 21 21 9 9 9 25 25 25 7 7 25 25 2 2 2 6 6 6 8 8 8 2 2 5 5 8 8 2 2 2 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 15 15 4 4 14 14 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 6 6 38 38 6 6 39 39 14 14 40 40 15 15 41 41 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 9 9 9 9 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 8 5 6 8 1 3 1 3 11 12 13 11 12 13 1 2 1 2 10 19 20 10 19 20 10 19 20 14 15 14 15 14 15 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 16 38 16 38 17 39 17 39 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 -52.4973 70.5274 -173.6318 95.7819 -141.1934 -25.3526 -9.7138 170.6993 -156.7938 23.6193 -177.7858 -58.1443 63.1352 -22.5521 97.0894 -141.6311 -8.9094 170.6776 -163.2944 16.2926 -56.5273 -179.6324 65.5972 -178.2421 58.6528 -56.1177 62.2966 -60.8085 -175.579 -152.6978 30.5328 -30.3532 152.8774 91.4063 -85.3631 -176.0988 64.4546 -57.4419 63.1998 -56.2468 -178.1433 -58.8439 -178.2905 59.813 -176.8981 -57.1458 64.3271 -53.9529 65.7993 -172.7277 61.6953 -178.5525 -57.0795 -177.6407 2.6813 -0.8206 179.5014 177.7114 -2.792 0.8892 -179.6142 63.9044 -176.8618 -58.0122 -55.5097 63.7241 -177.4263 -178.2554 -59.0217 59.8279 61.1634 -58.5814 -179.8731 178.5894 58.8446 -62.4471 -58.8172 -178.5619 60.1464 56.9435 178.2857 -62.15 -59.7485 61.5937 -178.842 177.7496 -60.9082 58.6561 0.3119 -179.4963 179.9942 0.186 -0.4498 179.4124 -179.9498 -0.0875 0.141 -179.7301 179.9487 0.0776 -0.0723 179.7988 -179.9343 -0.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11192 LenP2D= 35732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.49D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00182 0.00233 0.00246 0.00277 0.00314 0.00408 0.00548 0.00574 0.00706 0.00921 0.01111 0.01524 0.01910 0.02063 0.02084 0.02103 0.02114 0.02120 0.02120 0.02122 0.02127 0.03592 0.04624 0.04749 0.05112 0.05363 0.05387 0.05390 0.05524 0.05566 0.05579 0.05594 0.05620 0.05648 0.05662 0.05694 0.05711 0.06011 0.06035 0.07399 0.08731 0.12501 0.15025 0.15261 0.15515 0.15646 0.15701 0.15842 0.15900 0.15981 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16014 0.16022 0.16045 0.16048 0.16169 0.16249 0.16311 0.16693 0.18038 0.21938 0.22002 0.22199 0.22591 0.23107 0.23612 0.25028 0.25911 0.26605 0.28134 0.28500 0.28924 0.29134 0.29660 0.29790 0.30803 0.31681 0.32731 0.33149 0.33402 0.33758 0.33882 0.33987 0.34020 0.34064 0.34101 0.34181 0.34217 0.34297 0.34328 0.34378 0.34391 0.34466 0.34498 0.34823 0.35024 0.35054 0.35138 0.35376 0.36887 0.40667 0.41709 0.42193 0.43360 0.44337 0.44755 0.45184 0.45922 0.46103 0.52020 0.78801 RFO step: Lambda=-2.29370526D-08. 1 2 0.00107304 0.00000058 0.00000046 0.00000027 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 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 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 2.40335 2.81304 2.65007 1.92982 2.82609 2.64102 1.93092 2.95772 2.93262 2.94285 2.91484 2.09213 2.08630 2.67832 2.68088 2.92619 2.93449 2.93043 2.08397 2.09106 2.08835 2.08868 2.09056 2.08756 2.09301 2.08534 2.09079 2.08262 2.08966 2.08950 2.08879 2.08918 2.08230 2.67181 2.06754 2.66563 2.07102 2.66873 2.07162 2.67255 2.07173 2.07092 2.15330 2.03169 2.07463 2.16943 2.03024 2.07148 1.93537 1.92253 1.84710 1.95365 1.92647 1.87482 2.00199 1.89136 1.87918 1.89890 1.90635 1.88269 2.13096 2.08848 2.06106 1.85376 1.92458 1.91869 1.92012 1.91856 1.92687 1.91771 1.94512 1.93123 1.88753 1.88048 1.90008 2.14216 2.15658 1.98444 1.91870 1.96456 1.93932 1.87279 1.87547 1.88963 1.94135 1.91793 1.94030 1.87817 1.89946 1.88467 1.91814 1.93072 1.92363 1.89732 1.90114 1.89229 1.92944 1.92036 1.92047 1.89418 1.89942 1.89942 2.11030 2.10072 2.07204 2.11547 2.07610 2.09138 2.10195 2.08703 2.09420 2.09806 2.09075 2.09436 2.07951 2.10157 2.10209 -1.05441 1.11801 3.13942 1.85254 -2.25822 -0.23681 0.00815 -3.12997 -2.89336 0.25170 3.12349 -1.07985 1.04864 -0.18693 1.89292 -2.26177 0.01358 -3.13151 -2.95548 0.18261 -0.87066 -2.99595 1.25515 -3.02530 1.13260 -0.89948 1.17055 -0.95474 -2.98682 -2.61334 0.60842 -0.45149 2.77027 1.66593 -1.39550 -3.12791 1.06334 -1.05353 1.06008 -1.03185 3.13447 -1.07429 3.11696 1.00010 3.12756 -1.06899 1.05371 -1.03445 1.05218 -3.10831 1.01661 3.10324 -1.05725 -3.06935 0.08909 -0.00672 -3.13147 3.07193 -0.09288 0.00731 3.12569 1.05762 3.13561 -1.06214 -1.02515 1.05284 3.13827 3.13255 -1.07265 1.01279 1.04449 -1.05072 3.13996 3.08350 0.98829 -1.10421 -1.07915 3.10882 1.01632 1.03137 3.12330 -1.06714 -1.00324 1.08869 -3.10175 -3.12469 -1.03276 1.05999 0.00419 -3.13225 3.12921 -0.00723 -0.00535 3.13156 -3.12353 0.01338 -0.00201 -3.13773 3.13441 -0.00131 0.00258 3.13829 -3.13432 0.00139 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00007 0.00007 0.00013 0.00010 0.00009 0.00035 0.00033 0.00034 0.00040 0.00038 0.00039 0.00042 0.00040 0.00041 0.00017 0.00012 -0.00014 -0.00019 -0.00014 -0.00016 0.00017 0.00014 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00014 -0.00014 -0.00018 -0.00015 -0.00015 -0.00019 -0.00019 -0.00019 -0.00023 -0.00013 -0.00013 -0.00010 -0.00019 -0.00018 -0.00016 -0.00014 -0.00013 -0.00011 -0.00002 0.00003 0.00003 0.00008 -0.00003 -0.00007 -0.00001 -0.00005 0.00016 0.00003 0.00011 -0.00001 -0.00013 -0.00001 -0.00009 0.00003 -0.00008 -0.00001 0.00006 -0.00002 0.00002 0.00003 -0.00002 0.00013 -0.00007 0.00011 0.00002 -0.00002 -0.00002 0.00011 -0.00007 -0.00004 -0.00008 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00006 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00005 -0.00007 0.00003 0.00005 -0.00001 -0.00002 -0.00002 0.00011 0.00005 0.00003 -0.00009 -0.00008 -0.00003 0.00004 -0.00003 0.00007 -0.00002 -0.00003 -0.00025 0.00023 0.00000 0.00002 -0.00003 0.00006 0.00005 -0.00006 -0.00004 -0.00005 0.00008 0.00000 0.00004 -0.00005 -0.00002 0.00005 0.00003 -0.00008 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00006 -0.00001 0.00002 -0.00006 -0.00002 0.00001 -0.00003 0.00011 0.00007 -0.00004 -0.00013 0.00000 0.00001 0.00002 0.00007 0.00001 -0.00008 -0.00003 0.00002 -0.00008 0.00006 -0.00003 0.00004 -0.00001 -0.00004 0.00006 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00009 0.00008 -0.00042 -0.00032 -0.00033 -0.00030 -0.00028 0.00014 0.00015 -0.00029 -0.00024 -0.00026 -0.00022 -0.00016 -0.00019 0.00026 0.00024 0.00018 0.00017 0.00038 0.00028 0.00031 0.00023 0.00014 0.00017 0.00038 0.00028 0.00031 -0.00149 -0.00122 -0.00142 -0.00115 -0.00156 -0.00129 0.00038 0.00031 0.00029 0.00043 0.00036 0.00033 0.00049 0.00042 0.00040 0.00111 0.00108 0.00110 0.00120 0.00116 0.00118 0.00119 0.00115 0.00117 0.00014 0.00004 -0.00012 -0.00022 -0.00014 -0.00001 0.00014 0.00026 -0.00027 -0.00032 -0.00030 -0.00027 -0.00032 -0.00030 -0.00022 -0.00027 -0.00025 -0.00053 -0.00053 -0.00066 -0.00049 -0.00049 -0.00062 -0.00056 -0.00056 -0.00069 -0.00053 -0.00050 -0.00048 -0.00056 -0.00053 -0.00051 -0.00055 -0.00052 -0.00051 -0.00002 -0.00001 0.00007 0.00009 -0.00002 -0.00007 -0.00014 -0.00020 0.00014 0.00003 0.00013 0.00002 -0.00012 -0.00001 -0.00007 0.00004 2.40326 2.81303 2.65013 1.92980 2.82611 2.64105 1.93089 2.95786 2.93255 2.94296 2.91486 2.09211 2.08628 2.67843 2.68081 2.92615 2.93441 2.93043 2.08396 2.09104 2.08836 2.08868 2.09054 2.08754 2.09301 2.08535 2.09078 2.08264 2.08965 2.08949 2.08878 2.08917 2.08231 2.67178 2.06754 2.66569 2.07100 2.66878 2.07162 2.67252 2.07173 2.07092 2.15325 2.03163 2.07466 2.16947 2.03022 2.07146 1.93535 1.92263 1.84715 1.95368 1.92639 1.87474 2.00195 1.89140 1.87915 1.89897 1.90633 1.88266 2.13071 2.08871 2.06107 1.85379 1.92455 1.91875 1.92016 1.91850 1.92684 1.91766 1.94520 1.93122 1.88757 1.88043 1.90006 2.14221 2.15661 1.98437 1.91869 1.96458 1.93932 1.87276 1.87548 1.88964 1.94141 1.91792 1.94032 1.87810 1.89944 1.88469 1.91811 1.93083 1.92371 1.89727 1.90102 1.89230 1.92946 1.92038 1.92054 1.89419 1.89933 1.89939 2.11033 2.10064 2.07210 2.11544 2.07614 2.09137 2.10191 2.08709 2.09418 2.09809 2.09076 2.09433 2.07952 2.10159 2.10207 -1.05441 1.11811 3.13950 1.85213 -2.25854 -0.23715 0.00786 -3.13026 -2.89322 0.25185 3.12320 -1.08008 1.04838 -0.18715 1.89276 -2.26196 0.01384 -3.13126 -2.95530 0.18278 -0.87029 -2.99567 1.25546 -3.02507 1.13274 -0.89932 1.17092 -0.95446 -2.98651 -2.61484 0.60720 -0.45291 2.76912 1.66436 -1.39679 -3.12753 1.06366 -1.05324 1.06051 -1.03149 3.13480 -1.07380 3.11739 1.00049 3.12867 -1.06791 1.05480 -1.03326 1.05334 -3.10713 1.01779 3.10439 -1.05608 -3.06921 0.08913 -0.00683 -3.13168 3.07179 -0.09289 0.00745 3.12595 1.05735 3.13529 -1.06244 -1.02543 1.05251 3.13796 3.13233 -1.07291 1.01254 1.04396 -1.05125 3.13930 3.08301 0.98780 -1.10483 -1.07971 3.10826 1.01563 1.03084 3.12280 -1.06762 -1.00380 1.08816 -3.10226 -3.12524 -1.03328 1.05948 0.00417 -3.13226 3.12929 -0.00715 -0.00537 3.13149 -3.12367 0.01318 -0.00187 -3.13770 3.13454 -0.00129 0.00245 3.13828 -3.13439 0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.004546 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.498009e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 9 4 9 21 7 9 25 5 6 8 10 19 20 14 15 11 12 13 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 16 38 17 39 18 40 18 41 42 1.2718 1.4886 1.4024 1.0212 1.4955 1.3976 1.0218 1.5652 1.5519 1.5573 1.5425 1.1071 1.104 1.4173 1.4187 1.5485 1.5529 1.5507 1.1028 1.1065 1.1051 1.1053 1.1063 1.1047 1.1076 1.1035 1.1064 1.1021 1.1058 1.1057 1.1053 1.1055 1.1019 1.4139 1.0941 1.4106 1.0959 1.4122 1.0963 1.4143 1.0963 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 7 7 9 2 2 2 5 5 6 4 4 4 10 10 19 4 4 14 3 3 3 11 11 12 4 4 4 22 22 23 1 1 2 5 5 5 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 6 6 16 6 6 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 21 21 9 25 25 5 6 8 6 8 8 10 19 20 19 20 20 14 15 15 11 12 13 12 13 13 22 23 24 23 24 24 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 123.375 116.4075 118.8676 124.299 116.3241 118.687 110.8885 110.1526 105.8311 111.9358 110.3789 107.4192 114.7054 108.3669 107.6689 108.7992 109.2256 107.8702 122.0951 119.661 118.0902 106.2127 110.2704 109.9327 110.0146 109.9256 110.4017 109.8768 111.4472 110.6511 108.1475 107.7434 108.8663 122.7366 123.5628 113.7003 109.9331 112.5611 111.1147 107.3029 107.4565 108.268 111.2312 109.8894 111.1712 107.611 108.8308 107.9839 109.9013 110.6218 110.2161 108.7082 108.9274 108.4205 110.5489 110.0285 110.0346 108.5284 108.8285 108.8288 120.9113 120.3624 118.7194 121.2074 118.9519 119.8273 120.4326 119.578 119.9887 120.21 119.7912 119.9983 119.1471 120.4111 120.4409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 21 21 21 4 4 21 21 9 9 9 25 25 25 7 7 25 25 2 2 2 6 6 6 8 8 8 2 2 5 5 8 8 2 2 2 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 15 15 4 4 14 14 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 6 6 38 38 6 6 39 39 14 14 40 40 15 15 41 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 9 9 9 9 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 8 5 6 8 1 3 1 3 11 12 13 11 12 13 1 2 1 2 10 19 20 10 19 20 10 19 20 14 15 14 15 14 15 22 23 24 22 23 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179.4251 -178.965 0.7667 -0.1151 -179.7787 179.5885 -0.075 0.1476 179.811 -179.5835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:10,11,12,13,8,5,18,16,17,14,15,6,9,7,4,3,2,1/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:42O1NNCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s4;s1s2s3;s5;s7;s7;s7;s6;s6;s14;s15;s16s17;s5;s5;s2;s8;s8;s8;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328727 0.000000 2.319690 2.376615 0.000000 2.870032 1.504404 3.775372 0.000000 2.961018 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6.748843 7.600497 8.057718 6.460204 5.877661 8.722061 8.135250 7.830062 4.087721 7.931389 8.161373 6.574224 3.174226 2.599285 3.824445 1.796581 1.793909 0.000000 3.619016 4.444297 2.747425 5.599174 5.494224 6.446583 2.197680 6.669430 3.403025 5.022272 2.766545 3.514616 1.105340 7.377216 6.733596 8.405220 7.843317 8.622572 6.573473 5.136481 4.583916 7.581970 6.479322 7.040399 3.343542 5.375040 5.713325 3.971509 3.790975 3.119815 2.549333 3.817608 4.367890 3.794397 0.000000 4.013532 5.446857 3.453291 6.577104 6.562222 7.075275 2.191179 7.821367 4.143026 6.401934 2.798782 2.784255 1.105548 7.906993 7.161274 8.709231 8.035304 8.775746 7.619242 5.979094 5.762456 8.708832 7.826924 8.098823 4.181209 6.717632 7.212810 5.443419 3.816734 2.593855 3.147735 3.152919 3.792640 2.557727 1.794619 0.000000 2.432696 4.142265 2.754542 5.047783 4.872724 5.547760 2.188539 6.402014 2.844899 4.852482 3.497755 2.795614 1.101906 6.268721 5.864544 7.151354 6.797679 7.397527 5.895955 4.212093 4.665277 7.191379 6.485750 6.816143 3.708303 5.146059 5.768094 4.019682 4.361725 3.803345 3.785576 2.598612 3.816669 3.130787 1.795034 1.795207 0.000000 4.191055 4.140068 6.020357 2.821106 2.596707 2.184815 7.047246 3.595106 4.633695 4.078521 8.400539 7.071771 7.211581 1.094093 3.432381 2.163946 3.911059 3.433436 2.105708 2.549638 4.953820 3.222473 4.420525 4.232639 6.498142 4.409581 4.567494 4.771508 8.564192 9.227027 8.648618 6.230512 7.277035 7.999158 7.493031 8.132129 6.402265 0.000000 3.534192 2.526183 3.670130 2.746962 4.211392 2.172305 4.809963 3.268201 3.013212 5.227660 5.677935 4.689316 5.874101 3.424480 1.095935 3.907712 2.174551 3.440315 4.764315 4.376405 2.944021 3.934278 4.090751 2.767546 3.660364 6.200579 5.500229 5.146622 5.333000 6.596101 6.111325 4.369356 4.276889 5.762429 6.293794 6.766624 5.655497 4.340081 0.000000 5.610818 5.881153 7.471168 4.771978 4.979470 3.450363 8.322276 5.436400 6.185932 6.505928 9.687729 7.898616 8.680916 2.175066 3.908097 1.096255 3.433631 2.178030 4.579329 4.743382 6.726093 5.013933 6.450212 5.677924 7.955358 6.855558 6.993574 7.083734 9.698372 10.420481 10.161081 6.963682 7.917725 8.739953 9.201263 9.464956 7.863661 2.480731 5.003890 0.000000 5.153102 4.897023 5.763454 4.742615 5.996861 3.453142 6.551016 5.238669 5.102077 7.297711 7.464877 5.873438 7.621389 3.913517 2.174474 3.433426 1.096312 2.179997 6.276774 5.943096 5.434638 5.509355 6.242807 4.699656 5.885090 8.140191 7.651450 7.358565 7.023140 8.195543 8.126394 5.373967 5.303211 6.763310 8.270273 8.335337 7.283488 5.007335 2.500419 4.343998 0.000000 6.017477 6.187987 7.390902 5.502645 6.298631 3.953151 8.137015 6.089204 6.389230 7.810184 9.317252 7.407463 8.874593 3.447140 3.443909 2.182245 2.184383 1.095882 6.220479 6.095140 6.932922 5.946278 7.186932 5.879579 7.735437 8.413237 8.254827 8.139934 9.077726 9.999378 9.965469 6.612142 7.105515 8.216225 9.550476 9.572009 8.257664 4.336648 4.347626 2.514914 2.517612 0.000000 0.6012087 0.2604973 0.2137848 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11171 LenP2D= 35577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.213308034103 -769.245162256563 -0.031854222460 -769.551581725681 -0.306419469118 -768.506466264644 1.045115461037 -769.600845898282 -1.094379633638 -769.702769986578 -0.101924088296 -769.703741924578 -0.000971938000 -769.703897209299 -0.000155284721 -769.703916336765 -0.000019127467 -769.703894794307 0.000021542458 -769.703894661793 0.000000132515 -769.703895327686 -0.000000665893 -769.703895759053 -0.000000431367 -769.703895803617 -0.000000044564 -769.703895807291 -0.000000003673 -769.703895807363 -0.000000000072 -769.703895807373 -0.000000000010 -769.703895807384 -0.000000000010 -769.703895807 18 7.663059284868e+02 -4.570790205739e+03 1.644932965045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.06042767e-01 5.20498182e-01 1.14672519e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017204176 -0.020685959 -0.057405071 -0.000034007 0.003059943 -0.007684931 -0.004015599 -0.004193453 -0.006975880 0.006066954 -0.005896247 0.001301559 -0.001772945 -0.004812486 -0.012647691 0.006644135 0.006886902 -0.000667094 -0.003755129 0.006345055 0.006396244 -0.002165441 0.001130521 0.002584849 0.016361624 0.020832045 0.064409837 0.002134494 0.003479061 -0.001700005 0.001843257 0.001279491 -0.002923703 -0.008107789 -0.003792790 -0.007511832 -0.005858706 0.002174512 -0.009408632 -0.002687824 0.005201506 -0.003860300 0.003783389 -0.001518469 0.005823220 -0.006729111 0.000399942 -0.005854818 0.001737798 -0.006180161 0.005187813 -0.005913291 -0.008293409 -0.002166054 0.001026255 0.002472459 0.002895819 -0.003288432 0.003335196 0.006211531 0.003299406 0.000119933 0.003506918 -0.003530267 0.000221823 -0.002699661 0.004739145 0.005940155 0.001931949 0.000853658 -0.004326820 0.003567552 -0.000942436 0.001356626 0.005207697 -0.000302413 0.002819270 -0.004244683 -0.001899636 0.005259261 0.004312450 0.005525861 -0.001949683 0.001587214 -0.003457714 -0.004117217 0.007178681 0.002796654 -0.003147174 -0.003485929 0.000392893 0.007062643 0.000421367 0.000153144 0.001535244 -0.000035556 -0.000165407 -0.001975349 0.008991660 0.007502531 -0.002995290 -0.003095813 0.003125975 0.006160309 0.003623801 0.007068570 -0.005240189 -0.001959584 0.000406465 -0.001225260 0.001622212 -0.000827996 0.001033439 -0.001975502 0.003695460 0.001781209 0.001342049 -0.004012590 0.000009845 -0.003724307 0.000827374 -0.004643412 0.002995447 -0.003314131 -0.004903021 -0.001072821 0.064409837 0.009377032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.713790197173 -769.713815466747 -0.000025269574 -769.713815355767 0.000000110980 -769.713815547375 -0.000000191608 -769.713815568072 -0.000000020696 -769.713815571645 -0.000000003573 -769.713815571831 -0.000000000186 -769.713815571823 0.000000000008 -769.713815572 8 7.656420516318e+02 -4.546651288415e+03 1.633260012213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.710731 -14.009147 -14.008406 -10.009421 -9.952386 -9.947623 -9.904228 -9.895458 -9.895402 -9.894586 -9.892420 -9.892291 -9.891156 -9.890983 -9.882163 -9.877112 -9.870151 -9.869287 -0.939550 -0.842316 -0.825306 -0.764676 -0.725387 -0.697622 -0.667801 -0.661616 -0.645692 -0.621009 -0.606802 -0.583659 -0.558902 -0.539314 -0.524932 -0.500654 -0.496584 -0.492574 -0.456244 -0.424977 -0.412073 -0.408143 -0.397586 -0.391469 -0.382674 -0.376177 -0.374563 -0.363023 -0.358928 -0.350314 -0.346767 -0.340106 -0.336999 -0.332510 -0.323584 -0.316330 -0.313835 -0.311078 -0.305750 -0.299727 -0.290449 -0.288475 -0.285942 -0.278771 -0.275863 -0.214157 -0.212958 -0.205924 -0.194853 -0.189241 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0.26372 0.51637 0.25914 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.301127 -0.502168 -0.473654 0.224486 -0.388630 0.497464 0.323575 -0.787622 0.321012 -0.742136 -0.754989 -0.690196 -0.697258 -0.407088 -0.380687 -0.245872 -0.245593 -0.247206 0.180247 0.266190 0.279565 0.240807 0.212822 0.234467 0.281816 0.221252 0.202927 0.234821 0.210821 0.228348 0.219887 0.275690 0.198631 0.199757 0.203667 0.201020 0.272798 0.230687 0.238094 0.219576 0.219303 0.224494 0.00000 5.17055181e-01 5.39166020e-01 1.36651298e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3142 1.3704 3.4733 3.9584 -101.4336 -105.7516 -108.3505 -1.0842 7.7263 -0.0317 3.7450 -0.5731 -3.1719 -1.0842 7.7263 -0.0317 -5.4124 -26.9245 8.7674 -24.7068 -20.3947 -17.7106 -6.9491 -0.4626 6.1855 3.8101 -4798.3892 -1920.9764 -712.1289 24.0663 122.3818 75.0827 0.5094 61.5195 15.9728 -1083.5438 -927.3522 -427.5785 36.6112 8.2252 6.4101 0 -769.7138156 8.147E-9 1.44E-5 2.7843199,-0.4260557,-2.3582642,-0.8060782,5.7443279,-0.0235731 C01 [X(C15H24N2O1)] 0.5170552 0.539166 1.366513 @ 0.000013101 0.000007042 0.000047911 0.000010788 0.000018964 0.000022611 -0.000006754 -0.000005747 0.000017207 0.000004130 -0.000035168 -0.000010892 -0.000013492 0.000014707 -0.000021017 0.000045676 -0.000015055 0.000045939 0.000009473 -0.000000397 0.000001376 -0.000002832 0.000024897 -0.000000331 -0.000016381 -0.000018448 -0.000074779 0.000004033 -0.000000953 -0.000000886 -0.000013729 0.000017442 -0.000013031 0.000014670 0.000027057 0.000024073 0.000006276 -0.000011090 0.000009408 -0.000030606 -0.000006410 -0.000022741 0.000016347 0.000029091 -0.000008039 -0.000005190 0.000016136 -0.000008436 -0.000013790 -0.000018696 0.000005127 0.000009768 -0.000020581 0.000013133 -0.000002322 -0.000011001 -0.000010594 -0.000001566 -0.000002104 0.000008628 -0.000008925 0.000001643 -0.000008659 -0.000004788 -0.000007614 -0.000001572 -0.000006141 -0.000002639 0.000000221 -0.000003121 -0.000000492 0.000006828 -0.000000731 0.000002449 -0.000009192 -0.000010466 0.000001284 -0.000003303 -0.000000648 -0.000000505 -0.000003262 -0.000005519 -0.000000718 -0.000008371 0.000005749 0.000004709 0.000004141 0.000006150 0.000001794 -0.000000922 0.000002563 0.000006899 0.000000064 -0.000001231 -0.000000863 -0.000003728 0.000000805 -0.000000465 0.000001187 -0.000001263 -0.000000243 -0.000007077 -0.000006526 0.000007431 -0.000006070 0.000001060 0.000003135 -0.000004488 0.000001569 0.000004519 -0.000007754 0.000001836 0.000000146 0.000005004 -0.000003049 -0.000002615 0.000006155 -0.000001972 -0.000012256 0.000003712 0.000004474 -0.000005204 0.000005061 0.000002576 -0.000010080 0.000007357 224.17329999999987 AuxInfo=1/0/N:10,11,12,13,8,5,18,16,17,14,15,6,9,7,4,3,2,1/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:42O1NNCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s4;s1s2s3;s5;s7;s7;s7;s6;s6;s14;s15;s16s17;s5;s5;s2;s8;s8;s8;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000270769 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,12,13,8,5,18,16,17,14,15,6,9,7,4,3,2,1/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:42O1NNCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s4;s1s2s3;s5;s7;s7;s7;s6;s6;s14;s15;s16s17;s5;s5;s2;s8;s8;s8;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16639.inp" -scrdir="/scratch/" chk=000270769-Freq.chk nprocshared=4 mem=3GB #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 000270769 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000265 0.000049 0.054324 0.016153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.619975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.0353969333 228 528 228 68 68 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 42 42 42 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 0 224.17329999999987 AuxInfo=1/0/N:10,11,12,13,8,5,18,16,17,14,15,6,9,7,4,3,2,1/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:42O1NNCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s4;s1s2s3;s5;s7;s7;s7;s6;s6;s14;s15;s16s17;s5;s5;s2;s8;s8;s8;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347987 0.000000 2.352863 2.344220 0.000000 2.914194 1.488599 3.756265 0.000000 3.081816 2.515373 4.393764 1.565160 0.000000 3.132845 2.493197 4.378957 1.551878 2.583176 0.000000 2.948693 3.769638 1.495501 5.090780 5.540150 5.544798 0.000000 4.403850 2.430202 4.736123 1.557288 2.563671 2.506075 6.192277 0.000000 1.271797 1.402358 1.397567 2.545452 3.124178 3.132346 2.558372 3.786009 0.000000 3.734929 2.982840 4.490869 2.616672 1.542465 3.978019 5.592880 3.174071 3.535216 0.000000 4.425875 4.737001 2.434628 6.182577 6.749952 6.741558 1.548471 7.046633 3.788129 6.615888 0.000000 3.131496 4.400326 2.501409 5.538870 6.104154 5.560043 1.552865 6.755691 3.134860 6.498745 2.540693 0.000000 3.106649 4.376028 2.494488 5.515519 5.525751 6.110883 1.550714 6.732313 3.112075 5.358440 2.537551 2.548529 0.000000 3.900084 3.772653 5.584332 2.598918 2.960126 1.417306 6.619332 3.415775 4.254173 4.497003 7.931231 6.504009 6.998242 0.000000 3.529506 2.881056 4.306117 2.569028 3.875691 1.418660 5.392561 3.238464 3.354948 5.133969 6.447944 5.166510 6.270895 2.432047 0.000000 4.808047 4.916685 6.506310 3.897590 4.362557 2.463041 7.414009 4.599241 5.258982 5.903112 8.727338 7.024046 7.890076 1.413859 2.811889 0.000000 4.511218 4.268473 5.445071 3.877117 5.029360 2.464973 6.339090 4.468324 4.559616 6.401153 7.400768 5.804075 7.249765 2.817250 1.410588 2.437220 0.000000 5.077713 5.125571 6.456237 4.406911 5.234406 2.857279 7.298978 5.039469 5.395236 6.734312 8.499352 6.717821 8.011355 2.452784 2.448968 1.412232 1.414252 0.000000 4.044835 3.450615 5.466700 2.183444 1.107107 2.848057 6.624254 2.737861 4.170485 2.169214 7.843992 7.108271 6.601210 2.778214 4.247258 4.138054 5.240202 5.204477 0.000000 2.463883 2.835895 4.265391 2.171989 1.104024 2.728607 5.183669 3.498318 2.942088 2.172457 6.541559 5.591684 5.020218 2.910747 3.956751 4.190763 4.975255 5.079243 1.787370 0.000000 3.236007 1.021219 2.501640 2.147330 3.157986 3.284498 3.992539 2.454112 2.095784 3.251563 4.651823 4.829720 4.691117 4.602863 3.521767 5.743598 4.916731 5.882047 4.032006 3.673562 0.000000 5.097078 3.400675 5.741304 2.192964 2.806696 2.747676 7.164372 1.102788 4.676743 3.562883 8.095741 7.644384 7.626147 3.214258 3.639928 4.329851 4.655109 4.949868 2.523429 3.757199 3.542348 0.000000 4.799055 2.699174 4.819780 2.215794 2.819032 3.491425 6.284273 1.106544 4.046846 2.845238 7.001205 7.078174 6.722570 4.395172 4.225125 5.648180 5.515545 6.129178 3.074895 3.851342 2.396642 1.789059 0.000000 4.784461 2.681951 4.795120 2.204605 3.530830 2.724575 6.263015 1.105104 4.028176 4.172190 6.981929 6.726349 7.036046 3.792968 2.949825 4.750500 4.107173 4.888261 3.760615 4.345310 2.535788 1.783312 1.799038 0.000000 3.241579 2.489900 1.021797 3.975853 4.815129 4.689395 2.153104 4.643674 2.090034 4.815961 2.458149 3.160480 3.286734 6.010895 4.483406 6.938054 5.661912 6.798797 5.849356 4.895339 2.245375 5.716364 4.628370 4.537045 0.000000 4.317243 4.003982 5.305004 3.560715 2.182501 4.760844 6.238942 4.152675 4.356036 1.105284 7.309378 7.133747 5.752856 5.027449 6.006564 6.399225 7.194025 7.370450 2.499107 2.497519 4.331208 4.360517 3.831361 5.197178 5.729858 0.000000 4.615280 3.339001 5.024228 2.921994 2.216398 4.380976 6.249079 2.897132 4.189495 1.106275 7.106863 7.235243 6.146847 4.964063 5.482051 6.373137 6.783654 7.172132 2.545608 3.112844 3.317236 3.230686 2.251841 3.888831 5.140319 1.781247 0.000000 3.297165 2.677210 3.664786 2.892553 2.197087 4.283014 4.681045 3.609463 2.947565 1.104691 5.626204 5.735735 4.395995 5.020028 5.238462 6.387830 6.559504 7.060823 3.097791 2.530097 2.853762 4.251558 3.222445 4.441244 4.006852 1.781726 1.791743 0.000000 4.817904 4.812550 2.697318 6.269990 7.070535 6.716641 2.206045 6.996343 4.044913 7.060486 1.107575 2.790490 3.513131 7.979017 6.215608 8.687470 7.097250 8.303928 8.130132 6.951780 4.637653 8.061130 7.012307 6.758420 2.407701 7.864441 7.458596 6.140993 0.000000 5.125639 5.745513 3.406111 7.157117 7.641806 7.640365 2.185903 8.097861 4.682123 7.503960 1.103516 2.781245 2.787600 8.763904 7.323683 9.495084 8.180145 9.238719 8.739610 7.329173 5.726469 9.130790 8.069390 8.049948 3.547556 8.113782 8.059043 6.493220 1.784389 0.000000 4.806865 4.803266 2.698081 6.260888 6.730018 7.050578 2.204397 6.988053 4.036086 6.352931 1.106399 3.514568 2.780332 8.271852 6.900347 9.199561 7.984443 9.080314 7.826224 6.638425 4.544939 8.055987 6.769277 6.986068 2.534225 7.023321 6.740119 5.307952 1.800531 1.787676 0.000000 2.456594 4.153623 2.750436 5.059298 5.520066 4.907969 2.188850 6.411217 2.857746 6.098850 3.498965 1.102073 2.803257 5.688749 4.624233 6.152204 5.181141 5.931146 6.457293 4.881907 4.792148 7.195570 6.844987 6.472947 3.582901 6.670963 6.924324 5.466655 3.788498 3.802541 4.360780 0.000000 3.668551 4.498279 2.765854 5.653186 6.472575 5.542515 2.200852 6.723805 3.451088 6.968334 2.764699 1.105800 3.515007 6.572764 4.883710 6.981398 5.417106 6.473164 7.439072 6.078121 4.835458 7.628066 7.111351 6.514671 3.133903 7.717613 7.601215 6.257960 2.554744 3.099088 3.792459 1.794194 0.000000 4.024925 5.465096 3.460276 6.592971 7.052187 6.597725 2.195602 7.839990 4.157294 7.382368 2.812685 1.105714 2.780174 7.463257 6.208934 7.920960 6.748843 7.600497 8.057718 6.460204 5.877662 8.722061 8.135250 7.830062 4.087721 7.931389 8.161373 6.574224 3.174226 2.599285 3.824444 1.796582 1.793909 0.000000 3.619016 4.444297 2.747425 5.599174 5.494224 6.446583 2.197679 6.669431 3.403024 5.022273 2.766545 3.514616 1.105340 7.377217 6.733597 8.405220 7.843317 8.622571 6.573473 5.136481 4.583917 7.581971 6.479321 7.040399 3.343543 5.375039 5.713325 3.971509 3.790974 3.119815 2.549334 3.817609 4.367890 3.794396 0.000000 4.013531 5.446858 3.453292 6.577104 6.562222 7.075275 2.191179 7.821367 4.143026 6.401934 2.798782 2.784255 1.105548 7.906993 7.161274 8.709231 8.035303 8.775746 7.619242 5.979094 5.762457 8.708833 7.826924 8.098823 4.181210 6.717632 7.212810 5.443418 3.816734 2.593856 3.147735 3.152919 3.792640 2.557726 1.794619 0.000000 2.432696 4.142265 2.754543 5.047783 4.872724 5.547760 2.188538 6.402015 2.844899 4.852482 3.497755 2.795614 1.101906 6.268722 5.864544 7.151354 6.797679 7.397527 5.895955 4.212094 4.665277 7.191380 6.485750 6.816143 3.708303 5.146058 5.768094 4.019682 4.361725 3.803346 3.785576 2.598613 3.816669 3.130787 1.795034 1.795206 0.000000 4.191055 4.140068 6.020357 2.821107 2.596708 2.184816 7.047246 3.595107 4.633696 4.078521 8.400540 7.071771 7.211581 1.094093 3.432382 2.163947 3.911058 3.433436 2.105708 2.549638 4.953820 3.222473 4.420526 4.232639 6.498143 4.409582 4.567495 4.771508 8.564192 9.227028 8.648619 6.230512 7.277035 7.999159 7.493032 8.132129 6.402266 0.000000 3.534192 2.526183 3.670130 2.746962 4.211392 2.172305 4.809964 3.268200 3.013213 5.227660 5.677935 4.689316 5.874101 3.424480 1.095935 3.907712 2.174551 3.440315 4.764315 4.376406 2.944021 3.934278 4.090750 2.767546 3.660364 6.200579 5.500229 5.146621 5.333001 6.596102 6.111325 4.369356 4.276890 5.762430 6.293794 6.766625 5.655498 4.340081 0.000000 5.610818 5.881154 7.471168 4.771979 4.979471 3.450363 8.322277 5.436400 6.185933 6.505928 9.687729 7.898617 8.680915 2.175066 3.908098 1.096256 3.433632 2.178030 4.579330 4.743383 6.726094 5.013934 6.450213 5.677924 7.955358 6.855559 6.993575 7.083735 9.698373 10.420481 10.161082 6.963681 7.917724 8.739954 9.201263 9.464956 7.863662 2.480731 5.003890 0.000000 5.153102 4.897023 5.763454 4.742614 5.996861 3.453141 6.551016 5.238669 5.102077 7.297710 7.464877 5.873438 7.621388 3.913517 2.174473 3.433426 1.096312 2.179997 6.276774 5.943096 5.434638 5.509355 6.242807 4.699656 5.885089 8.140191 7.651450 7.358564 7.023140 8.195543 8.126394 5.373966 5.303210 6.763310 8.270272 8.335337 7.283488 5.007335 2.500419 4.343998 0.000000 6.017477 6.187988 7.390902 5.502645 6.298631 3.953151 8.137016 6.089204 6.389230 7.810184 9.317253 7.407463 8.874593 3.447139 3.443909 2.182244 2.184384 1.095882 6.220479 6.095141 6.932922 5.946278 7.186932 5.879579 7.735437 8.413237 8.254827 8.139934 9.077727 9.999378 9.965469 6.612142 7.105515 8.216226 9.550476 9.572009 8.257664 4.336647 4.347626 2.514913 2.517613 0.000000 C15H24N2O 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 0 224.17329999999987 AuxInfo=1/0/N:10,11,12,13,8,5,18,16,17,14,15,6,9,7,4,3,2,1/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:42O1NNCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s4;s1s2s3;s5;s7;s7;s7;s6;s6;s14;s15;s16s17;s5;s5;s2;s8;s8;s8;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6012088 0.2604973 0.2137848 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= 12246 NPrTT= 61176 LenC2= 11171 LenP2D= 35577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.232308262080 -769.194080466614 0.038227795467 -769.524741260397 -0.330660793783 -769.315101844568 0.209639415829 -769.673449727552 -0.358347882984 -769.712393214116 -0.038943486564 -769.713362873024 -0.000969658908 -769.713651917305 -0.000289044281 -769.713709224791 -0.000057307486 -769.713713219051 -0.000003994260 -769.713822583095 -0.000109364044 -769.713822984012 -0.000000400917 -769.713823021619 -0.000000037608 -769.713823301475 -0.000000279855 -769.713823311044 -0.000000009569 -769.713823311933 -0.000000000889 -769.713823312058 -0.000000000125 -769.713823312072 -0.000000000015 -769.713823312 18 7.656419455059e+02 -4.546650943996e+03 1.633259778245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791255. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.34D+02 7.12D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 5.28D+01 2.76D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.50D-01 4.09D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.72D-05 4.44D-04. 59 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.63D-09 6.36D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.32D-13 7.18D-08. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.81D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 568 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.793 9.282 182.841 16.658 -3.047 148.867 296.643 16.388 306.254 54.443 -7.002 289.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3428.500S 2018-03-16T15:28:49.000+01:00 -18.71074 -14.00915 -14.00841 -10.00942 -9.95239 -9.94762 -9.90423 -9.89546 -9.89541 -9.89459 -9.89243 -9.89229 -9.89116 -9.89098 -9.88216 -9.87711 -9.87015 -9.86929 -0.93955 -0.84232 -0.82531 -0.76468 -0.72539 -0.69762 -0.66780 -0.66162 -0.64569 -0.62101 -0.60680 -0.58366 -0.55890 -0.53932 -0.52493 -0.50066 -0.49659 -0.49258 -0.45625 -0.42498 -0.41207 -0.40814 -0.39759 -0.39147 -0.38268 -0.37618 -0.37456 -0.36303 -0.35893 -0.35031 -0.34677 -0.34011 -0.33700 -0.33251 -0.32358 -0.31633 -0.31384 -0.31108 -0.30576 -0.29973 -0.29045 -0.28848 -0.28594 -0.27877 -0.27586 -0.21416 -0.21296 -0.20593 -0.19486 -0.18925 -0.02694 -0.02587 0.01499 0.03916 0.07891 0.09041 0.09701 0.09824 0.10026 0.10899 0.11530 0.11900 0.12715 0.12933 0.13221 0.13821 0.14108 0.14354 0.14508 0.14950 0.15774 0.16122 0.16601 0.16938 0.17358 0.17661 0.18014 0.18732 0.19368 0.20121 0.20455 0.20527 0.21178 0.21792 0.21909 0.22277 0.23371 0.23939 0.24840 0.25660 0.25774 0.27272 0.27802 0.27877 0.28484 0.29350 0.29595 0.29752 0.30499 0.31681 0.32392 0.32765 0.33337 0.33789 0.35237 0.35714 0.37100 0.37623 0.37819 0.38214 0.38583 0.38776 0.39137 0.40711 0.40995 0.41584 0.41975 0.42129 0.43296 0.43690 0.43891 0.45649 0.45997 0.46915 0.48777 0.49747 0.50381 0.50686 0.52486 0.52989 0.54859 0.55630 0.56735 0.58933 0.60427 0.61893 0.63544 0.63790 0.64816 0.65377 0.67451 0.69935 0.73965 0.75652 0.77160 0.79962 0.82194 0.82835 0.83627 0.86598 0.87708 0.89857 0.91427 0.92551 0.94849 0.95258 0.96892 0.97235 0.97364 1.00942 1.02301 1.02479 1.05354 1.05877 1.07013 1.07570 1.09318 1.09869 1.10712 1.11542 1.13186 1.14260 1.14525 1.15993 1.16958 1.18582 1.18956 1.20172 1.21805 1.24098 1.25343 1.27109 1.27800 1.29106 1.31825 1.32231 1.38117 1.43481 1.47237 1.52344 1.60854 1.78513 22.34023 22.42337 22.52225 22.55283 22.57094 22.59528 22.62590 22.63879 22.64195 22.65519 22.66605 22.67593 22.70286 22.72340 22.79634 31.50165 31.58607 41.60672 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.301111 -0.502155 -0.473749 0.224429 -0.388591 0.497356 0.323568 -0.787579 0.321136 -0.742141 -0.755002 -0.690245 -0.697228 -0.407006 -0.380683 -0.245868 -0.245598 -0.247183 0.180251 0.266188 0.279566 0.240788 0.212807 0.234452 0.281832 0.221251 0.202923 0.234815 0.210823 0.228348 0.219886 0.275712 0.198640 0.199768 0.203662 0.201023 0.272789 0.230677 0.238089 0.219570 0.219302 0.224488 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 O N N C C C C C C C C C C C C C C C -0.301111 -0.222588 -0.191917 0.224429 0.057848 0.497356 0.323568 -0.099533 0.321136 -0.083153 -0.095945 -0.016126 -0.019754 -0.176328 -0.142594 -0.026297 -0.026296 -0.022696 0.00000 4.83063523e-01 5.13033091e-01 1.38882814e+00 1.96792704e+02 9.28244600e+00 1.82841401e+02 1.66583440e+01 -3.04669179e+00 1.48866848e+02 -16.0913 -2.9974 -0.0006 -0.0006 -0.0005 3.7745 21.3631 26.4717 34.4613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0897 26.2516 34.1787 72.2149 82.0748 100.1667 118.9182 139.8862 154.8757 189.2070 210.3490 225.5396 233.4881 243.5181 249.6229 260.9895 266.8127 292.5731 297.1367 315.2114 326.2704 335.9539 351.8160 390.7296 403.8528 409.5048 438.1928 448.0178 459.3406 508.7491 557.5785 606.0116 617.4491 697.6696 702.9878 718.6697 744.6012 766.1863 771.7192 800.9446 848.8659 862.4145 907.8571 910.7830 916.9376 923.0737 926.7175 946.7094 975.1460 981.9860 989.7223 992.8215 1010.0273 1027.8739 1031.6565 1035.3556 1054.0617 1073.0332 1082.3148 1093.1394 1157.6170 1170.8305 1188.9266 1193.6464 1204.5473 1221.6028 1234.2381 1243.9098 1270.8823 1298.7854 1318.5162 1336.2269 1367.9839 1371.3717 1379.0792 1382.4024 1390.2106 1396.0722 1432.7704 1436.1557 1446.7320 1459.6209 1464.3619 1466.8646 1470.9215 1472.5919 1474.5153 1481.8446 1483.0251 1483.8065 1487.3044 1488.9194 1501.9156 1591.3025 1612.6450 1625.7103 2969.2193 2977.3223 2978.6822 2980.3036 2985.2270 2993.6451 3056.9464 3060.0247 3070.3495 3072.4840 3075.3314 3078.6067 3084.1145 3090.4943 3097.1889 3102.0576 3107.6162 3117.8335 3126.5820 3140.8854 3153.3225 3165.6815 3527.2237 3537.3051 3.6818 3.3361 3.6705 3.7073 3.6751 2.5367 2.9195 2.8406 2.4737 1.0474 1.5770 2.5006 1.5013 1.1739 1.2689 1.0612 1.3805 3.0736 3.0299 2.8803 2.9569 3.0761 3.1436 3.0608 2.8158 2.6582 2.8318 3.1102 1.2529 3.0440 2.9671 3.8983 6.3934 3.7996 1.7979 7.2667 4.1615 2.2053 2.7295 1.3567 1.2660 2.4746 1.9203 1.7650 1.4852 1.6552 2.8908 1.2081 1.3846 1.8544 2.8430 1.7657 1.6683 2.2480 1.3861 1.4721 2.0301 2.6319 1.6452 2.2174 2.1923 1.0549 1.4417 1.6639 2.2696 2.9601 3.0318 3.1510 2.5814 1.3313 1.3376 1.4246 1.2138 1.2222 5.5606 1.2755 1.2269 1.2261 1.9088 1.5821 1.0474 1.1130 1.0581 1.1906 1.0711 1.1569 1.1569 1.2808 1.2774 1.1658 1.1515 1.3409 1.0619 6.1116 6.1406 4.9493 1.0365 1.0364 1.0356 1.0361 1.0363 1.0630 1.0978 1.0998 1.0990 1.0999 1.0976 1.0995 1.1011 1.0979 1.0987 1.1003 1.0995 1.0841 1.0877 1.0929 1.0958 1.0983 1.0774 1.0769 0.0010 0.0014 0.0025 0.0114 0.0146 0.0150 0.0243 0.0327 0.0350 0.0221 0.0411 0.0749 0.0482 0.0410 0.0466 0.0426 0.0579 0.1550 0.1576 0.1686 0.1855 0.2046 0.2292 0.2753 0.2706 0.2626 0.3204 0.3678 0.1558 0.4642 0.5435 0.8435 1.4361 1.0897 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