Gaussian 09 GINC-KIMIK2026 CBGUSER 000287385 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2001999999998 0 1 AuxInfo=1/0/N:15,8,22,21,17,16,23,19,18,13,7,20,11,10,12,14,9,4,5,6,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NN2NCCC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s9;s10;s11;s1s7;s5s12;s8;s10;s11;s12;s14;s6s18;s16;s17s21;s19s20;s7;s8;s8;s4;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2283.inp" -scrdir="/scratch/" chk=000287385.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 000287385 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 13 40 6 6 7 9 27 9 14 20 8 13 24 15 25 26 10 11 16 12 17 14 18 28 29 19 30 31 32 21 33 22 34 20 35 23 36 23 22 37 38 39 1.4321 0.9781 1.2212 1.2236 1.4914 1.3787 1.0163 1.3529 1.3857 1.4676 1.5388 1.5483 1.1276 1.5231 1.1096 1.1112 1.474 1.416 1.4155 1.455 1.4192 1.4296 1.4071 1.106 1.1067 1.4299 1.0953 1.0976 1.0973 1.3827 1.0908 1.3823 1.092 1.392 1.0986 1.3728 1.092 1.4229 1.4123 1.0891 1.0914 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 9 9 2 2 3 4 4 4 8 8 13 7 7 7 15 15 25 4 4 5 9 9 11 10 10 12 11 11 14 1 1 1 7 7 28 5 5 12 8 8 8 30 30 31 10 10 21 11 11 22 12 12 20 14 14 23 6 6 18 16 16 22 17 17 21 19 19 20 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 9 27 27 14 3 20 20 8 13 24 13 24 24 15 25 26 25 26 26 5 10 10 11 16 16 12 17 17 14 18 18 7 28 29 28 29 29 12 19 19 30 31 32 31 32 32 21 33 33 22 34 34 20 35 35 23 36 36 18 23 23 22 37 37 21 38 38 20 39 39 110.0908 122.716 117.1692 119.9089 119.1577 124.3362 118.0343 117.6294 109.5513 109.7426 108.6042 110.9532 110.0463 107.8965 112.8761 110.258 108.4663 111.0109 109.679 104.1578 117.5169 119.5732 122.9036 117.6691 122.8132 119.5176 119.3406 118.8602 121.7992 118.3962 122.8263 118.7775 111.6263 110.0496 103.0889 111.4217 111.0194 109.3174 122.5315 117.4454 120.0228 112.4673 111.6888 110.9997 107.0146 107.2816 107.1004 120.7362 119.8073 119.4565 120.708 119.2869 120.0051 120.1816 120.2911 119.5273 120.201 118.2979 121.5011 119.6715 119.1395 121.189 119.849 120.6497 119.5012 120.3286 120.3344 119.3369 119.628 121.6065 118.7655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 9 9 9 27 27 27 7 7 27 27 14 14 9 9 2 2 3 3 4 4 4 13 13 13 24 24 24 4 4 4 8 8 8 24 24 24 7 7 7 25 25 25 26 26 26 4 4 5 5 9 9 16 16 9 9 11 11 10 10 17 17 10 10 12 12 11 11 18 18 11 11 14 14 5 5 12 12 10 10 33 33 11 11 34 34 12 12 35 35 14 14 36 36 6 6 18 18 16 16 37 37 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 14 14 20 20 20 20 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 22 22 22 22 7 28 29 8 13 24 8 13 24 5 10 5 10 4 10 12 19 18 23 18 23 15 25 26 15 25 26 15 25 26 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 11 16 11 16 12 17 12 17 21 33 21 33 14 18 14 18 22 34 22 34 5 19 5 19 20 35 20 35 23 36 23 36 22 37 22 37 21 38 21 38 6 23 6 23 20 39 20 39 19 39 19 39 17 38 17 38 74.5989 -49.6592 -166.1713 157.2206 -80.731 36.9987 -17.553 104.4954 -137.7749 4.0033 -176.8871 178.6388 -2.2516 179.4804 0.4028 -0.4431 179.704 179.9724 -0.0075 -0.0251 179.995 -68.6067 56.1809 169.6418 170.0723 -65.1402 48.3207 50.7314 175.5189 -71.0201 -69.18 54.3042 176.4066 52.0285 175.5127 -62.3848 172.6505 -63.8654 58.2371 61.0384 -59.3096 -178.7576 -63.3379 176.3141 56.8662 -177.8968 61.7552 -57.6927 -179.1923 0.9182 -0.1329 179.9776 -0.1037 179.942 179.7895 -0.1648 -179.9624 0.0808 0.1501 -179.8067 0.0661 -179.8852 -179.981 0.0677 0.0747 -179.9393 -179.8784 0.1076 0.2101 -179.9407 -179.8366 0.0126 179.9501 -0.0445 -0.001 -179.9956 179.8493 -0.213 -0.0074 179.9303 -0.0414 179.9819 179.9156 -0.0611 0.0338 -179.9941 -179.9521 0.02 -179.9954 -0.0159 -0.0007 179.9788 -0.0092 179.9838 -179.9449 0.0481 -179.9993 0.0075 0.0212 -179.972 -0.0514 179.9763 179.9256 -0.0468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 12643 LenP2D= 40002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.13D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00251 0.00307 0.00503 0.00655 0.00797 0.01180 0.01436 0.01575 0.01629 0.01666 0.01713 0.01749 0.01809 0.01903 0.01931 0.01960 0.02003 0.02013 0.02051 0.02085 0.02087 0.02107 0.02116 0.02148 0.02209 0.02213 0.03406 0.03448 0.04084 0.04725 0.04746 0.04884 0.05433 0.05584 0.05715 0.06029 0.08638 0.09693 0.12012 0.12462 0.13961 0.15394 0.15862 0.15880 0.15984 0.16000 0.16000 0.16000 0.16002 0.16005 0.16008 0.16065 0.16582 0.17080 0.18175 0.21901 0.21989 0.22180 0.22327 0.22509 0.22599 0.23501 0.24494 0.24593 0.24949 0.24996 0.25002 0.25013 0.25113 0.25300 0.26109 0.28500 0.29106 0.30229 0.31392 0.32263 0.32556 0.32976 0.33034 0.33246 0.33658 0.33929 0.33964 0.34047 0.34129 0.34183 0.34582 0.34613 0.34644 0.34739 0.34895 0.35927 0.37570 0.37806 0.39235 0.39779 0.40247 0.40896 0.41692 0.42678 0.43520 0.44615 0.44951 0.46209 0.47056 0.47121 0.48514 0.49483 0.50275 0.51686 0.53444 0.68409 0.94325 RFO step: Lambda=-2.92075505D-07. 1 2 3 0.00132772 0.00000308 0.00000000 0.00000173 0.00000022 0.00000022 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 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 2.77983 1.87243 2.44634 2.44905 2.80145 2.60724 1.92521 2.54503 2.62091 2.78369 2.91993 2.93062 2.09309 2.91787 2.09534 2.09109 2.79065 2.71688 2.69436 2.77131 2.69534 2.73087 2.67532 2.09129 2.08442 2.70436 2.09085 2.08967 2.08782 2.64957 2.07137 2.64799 2.06692 2.65340 2.06495 2.63507 2.06648 2.68899 2.68524 2.06894 2.06922 2.06492 1.88205 2.15700 2.04070 2.07717 2.07939 2.15731 2.06010 2.06578 1.91577 1.92507 1.87603 1.95325 1.92155 1.87014 1.99306 1.90281 1.87183 1.93807 1.90552 1.84563 2.04052 2.09179 2.15087 2.05714 2.14275 2.08329 2.07362 2.06888 2.14069 2.05463 2.15427 2.07428 1.95619 1.94326 1.83301 1.90923 1.91243 1.90798 2.15066 2.04752 2.08500 1.96117 1.93779 1.93284 1.87145 1.87460 1.88254 2.11284 2.11202 2.05832 2.11615 2.09152 2.07551 2.09378 2.13512 2.05428 2.11623 2.04738 2.11958 2.07364 2.07968 2.12987 2.08841 2.09763 2.09715 2.09680 2.09309 2.09330 2.06722 2.13401 2.08196 1.23709 -0.90791 -2.97097 2.71202 -1.41112 0.62220 -0.28967 1.87038 -2.37949 0.06753 -3.07638 3.06647 -0.07744 -3.13319 0.01080 -0.00530 3.13780 -3.14108 0.00044 -0.00057 3.14095 -1.07972 1.09915 3.08980 3.05999 -1.04433 0.94632 0.98208 -3.12223 -1.13158 -1.04655 1.11757 -3.07423 1.09164 -3.02743 -0.93604 -3.08354 -0.91941 1.17198 1.07982 -1.01603 -3.10693 -1.08020 3.10712 1.01622 -3.10847 1.07886 -1.01204 3.13433 -0.00993 -0.00973 3.12920 0.00294 -3.13926 -3.13608 0.00490 3.14021 -0.00549 -0.00408 3.13340 0.00196 3.14115 -3.13900 0.00020 -0.00232 3.14022 3.13863 -0.00200 -0.00106 3.13899 -3.14037 -0.00031 -3.13848 0.00353 0.00069 -3.14049 3.13983 -0.00178 -0.00032 3.14126 0.00054 3.14090 -3.13706 0.00330 -0.00121 -3.14100 3.13944 -0.00035 3.14106 -0.00045 -0.00093 3.14074 0.00056 -3.14095 -3.14102 0.00066 3.14149 -0.00018 -0.00017 3.14133 0.00213 -3.14126 -3.13823 0.00156 -0.00005 -0.00001 0.00008 0.00010 0.00001 0.00005 0.00000 0.00000 0.00002 0.00024 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00007 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00007 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00008 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00004 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 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-0.00065 0.00037 0.00017 0.00050 0.00031 -0.00017 -0.00045 -0.00031 -0.00059 0.00003 -0.00007 0.00023 0.00013 -0.00009 0.00000 -0.00029 -0.00020 -0.00035 -0.00032 -0.00025 -0.00022 0.00022 0.00019 0.00011 0.00008 0.00022 0.00017 0.00020 0.00014 0.00010 -0.00001 0.00037 0.00026 -0.00012 0.00002 -0.00022 -0.00008 0.00004 0.00002 0.00007 0.00005 -0.00006 -0.00006 0.00000 0.00000 -0.00006 -0.00007 -0.00005 -0.00005 0.00012 -0.00002 0.00023 0.00009 -0.00025 0.00006 0.00005 0.00008 0.00013 0.00021 0.00001 -0.00006 0.00007 0.00088 0.00004 -0.00018 0.00009 0.00009 -0.00001 -0.00001 -0.00010 0.00001 -0.00004 -0.00008 -0.00004 -0.00001 0.00016 0.00005 0.00004 -0.00006 -0.00002 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00017 -0.00004 0.00016 0.00000 -0.00019 -0.00002 -0.00002 -0.00002 -0.00006 0.00011 -0.00022 -0.00004 -0.00033 0.00002 0.00017 -0.00009 -0.00009 0.00004 -0.00025 0.00030 0.00016 -0.00019 -0.00006 -0.00018 0.00017 0.00006 0.00008 -0.00003 -0.00010 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00025 -0.00015 -0.00005 0.00002 0.00006 -0.00014 -0.00006 -0.00007 0.00013 0.00011 -0.00004 0.00001 0.00002 -0.00011 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00029 0.00018 0.00011 -0.00002 -0.00005 0.00007 -0.00027 -0.00022 0.00049 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00028 0.00009 0.00020 -0.00446 -0.00456 -0.00429 0.00041 0.00047 0.00044 0.00527 0.00533 0.00530 0.00032 -0.00025 -0.00462 -0.00518 0.00002 0.00061 0.00040 0.00005 -0.00038 -0.00040 0.00026 0.00024 -0.00161 -0.00150 -0.00150 -0.00142 -0.00132 -0.00131 -0.00133 -0.00122 -0.00122 0.00097 0.00098 0.00085 0.00095 0.00096 0.00083 0.00078 0.00078 0.00066 0.00057 0.00050 0.00051 0.00041 0.00034 0.00035 0.00051 0.00044 0.00044 -0.00060 -0.00076 -0.00120 -0.00137 0.00077 0.00039 0.00093 0.00055 -0.00038 -0.00094 -0.00055 -0.00111 0.00013 -0.00009 0.00053 0.00031 -0.00016 -0.00005 -0.00055 -0.00045 -0.00077 -0.00042 -0.00055 -0.00020 0.00033 0.00024 0.00010 0.00002 0.00052 0.00040 0.00018 0.00007 0.00015 -0.00003 0.00069 0.00051 -0.00025 0.00002 -0.00035 -0.00008 -0.00001 0.00002 0.00008 0.00010 -0.00007 -0.00009 0.00005 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00025 -0.00002 0.00043 0.00016 2.77958 1.87250 2.44639 2.44912 2.80158 2.60745 1.92522 2.54497 2.62098 2.78457 2.91998 2.93044 2.09319 2.91797 2.09533 2.09108 2.79055 2.71689 2.69432 2.77124 2.69530 2.73086 2.67548 2.09134 2.08447 2.70430 2.09082 2.08962 2.08776 2.64957 2.07136 2.64799 2.06692 2.65323 2.06491 2.63522 2.06648 2.68881 2.68523 2.06892 2.06921 2.06485 1.88216 2.15678 2.04065 2.07684 2.07941 2.15748 2.06001 2.06569 1.91581 1.92483 1.87633 1.95341 1.92136 1.87009 1.99288 1.90299 1.87189 1.93814 1.90549 1.84553 2.04054 2.09177 2.15088 2.05714 2.14277 2.08327 2.07362 2.06889 2.14067 2.05465 2.15428 2.07425 1.95644 1.94312 1.83296 1.90925 1.91249 1.90784 2.15060 2.04745 2.08513 1.96128 1.93775 1.93285 1.87147 1.87448 1.88255 2.11284 2.11200 2.05834 2.11616 2.09151 2.07551 2.09349 2.13530 2.05439 2.11621 2.04732 2.11965 2.07337 2.07946 2.13036 2.08842 2.09762 2.09714 2.09678 2.09309 2.09332 2.06693 2.13410 2.08215 1.23263 -0.91247 -2.97525 2.71243 -1.41065 0.62264 -0.28440 1.87570 -2.37419 0.06785 -3.07663 3.06185 -0.08263 -3.13317 0.01142 -0.00490 3.13786 -3.14146 0.00004 -0.00031 3.14118 -1.08133 1.09766 3.08831 3.05856 -1.04564 0.94501 0.98075 -3.12345 -1.13280 -1.04558 1.11855 -3.07338 1.09259 -3.02647 -0.93521 -3.08276 -0.91863 1.17263 1.08039 -1.01553 -3.10643 -1.07979 3.10747 1.01657 -3.10796 1.07930 -1.01160 3.13374 -0.01069 -0.01093 3.12783 0.00371 -3.13887 -3.13515 0.00545 3.13983 -0.00643 -0.00464 3.13229 0.00209 3.14106 -3.13846 0.00050 -0.00248 3.14017 3.13808 -0.00246 -0.00183 3.13858 -3.14092 -0.00051 -3.13815 0.00377 0.00079 -3.14048 3.14034 -0.00138 -0.00013 3.14133 0.00069 3.14088 -3.13638 0.00381 -0.00145 -3.14098 3.13909 -0.00043 3.14106 -0.00044 -0.00085 3.14084 0.00049 -3.14104 -3.14097 0.00069 3.14148 -0.00017 -0.00021 3.14132 0.00238 -3.14128 -3.13780 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000027 0.008546 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.618049e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 13 40 6 6 7 9 27 9 14 20 8 13 24 15 25 26 10 11 16 12 17 14 18 28 29 19 30 31 32 21 33 22 34 20 35 23 36 23 22 37 38 39 1.471 0.9908 1.2945 1.296 1.4825 1.3797 1.0188 1.3468 1.3869 1.4731 1.5452 1.5508 1.1076 1.5441 1.1088 1.1066 1.4767 1.4377 1.4258 1.4665 1.4263 1.4451 1.4157 1.1067 1.103 1.4311 1.1064 1.1058 1.1048 1.4021 1.0961 1.4013 1.0938 1.4041 1.0927 1.3944 1.0935 1.423 1.421 1.0948 1.095 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 9 9 2 2 3 4 4 4 8 8 13 7 7 7 15 15 25 4 4 5 9 9 11 10 10 12 11 11 14 1 1 1 7 7 28 5 5 12 8 8 8 30 30 31 10 10 21 11 11 22 12 12 20 14 14 23 6 6 18 16 16 22 17 17 21 19 19 20 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 9 27 27 14 3 20 20 8 13 24 13 24 24 15 25 26 25 26 26 5 10 10 11 16 16 12 17 17 14 18 18 7 28 29 28 29 29 12 19 19 30 31 32 31 32 32 21 33 33 22 34 34 20 35 35 23 36 36 18 23 23 22 37 37 21 38 38 20 39 39 107.8333 123.587 116.9233 119.0131 119.1405 123.6046 118.0351 118.3603 109.7656 110.2986 107.4886 111.9132 110.0966 107.1514 114.1941 109.023 107.2482 111.0429 109.1782 105.7469 116.9134 119.8505 123.236 117.8655 122.7705 119.3638 118.8097 118.5379 122.6524 117.7217 123.4305 118.8477 112.0814 111.3407 105.0239 109.3907 109.5741 109.3193 123.224 117.3141 119.4619 112.367 111.0272 110.7435 107.2261 107.4066 107.8617 121.0566 121.0097 117.9333 121.2465 119.8354 118.9181 119.9646 122.3336 117.7018 121.2508 117.3061 121.4431 118.8106 119.157 122.0323 119.6569 120.1851 120.1579 120.1376 119.925 119.9373 118.4427 122.2699 119.2874 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 40 40 40 9 9 9 27 27 27 7 7 27 27 14 14 9 9 2 2 3 3 4 4 4 13 13 13 24 24 24 4 4 4 8 8 8 24 24 24 7 7 7 25 25 25 26 26 26 4 4 5 5 9 9 16 16 9 9 11 11 10 10 17 17 10 10 12 12 11 11 18 18 11 11 14 14 5 5 12 12 10 10 33 33 11 11 34 34 12 12 35 35 14 14 36 36 6 6 18 18 16 16 37 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 14 14 20 20 20 20 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 22 22 22 7 28 29 8 13 24 8 13 24 5 10 5 10 4 10 12 19 18 23 18 23 15 25 26 15 25 26 15 25 26 1 28 29 1 28 29 1 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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 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 0 294.2001999999998 AuxInfo=1/0/N:15,8,22,21,17,16,23,19,18,13,7,20,11,10,12,14,9,4,5,6,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NN2NCCC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s9;s10;s11;s1s7;s5s12;s8;s10;s11;s12;s14;s6s18;s16;s17s21;s19s20;s7;s8;s8;s4;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.165330 0.000000 10.231741 2.161962 0.000000 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0.90649 -0.05755 0.21765 0.31258 1.15948 0.83052 0.89973 0.56053 1.03432 0.96752 0.98525 0.18701 0.05498 0.29182 1.17440 0.81409 0.73661 0.54921 0.89180 0.77628 0.90881 0.04470 0.06565 0.03755 1.17426 0.81423 0.72170 0.62679 0.86751 0.92851 0.87570 0.11823 0.24391 0.04312 1.17438 0.81388 0.77220 0.29839 0.85837 0.91571 0.77929 -0.01075 0.22495 0.19559 1.17426 0.81376 0.74676 0.47115 0.92982 0.90131 0.80754 -0.24168 -0.02290 0.21332 1.17431 0.81370 0.75368 0.44557 0.92369 0.92781 0.77103 -0.22912 -0.11257 0.20447 1.17424 0.81373 0.74757 0.43708 0.92415 0.91332 0.80728 -0.21785 -0.16219 0.22085 1.17440 0.81416 0.74462 0.61711 0.87831 0.87525 0.83992 0.18517 0.16419 0.10610 1.17437 0.81376 0.76606 0.40576 0.87186 0.93926 0.77268 0.08445 0.04953 0.20735 1.17421 0.81435 0.72498 0.67403 0.92773 0.92363 0.87201 0.22962 0.22384 0.12528 1.17433 0.81397 0.75045 0.54358 0.93537 0.92732 0.77336 0.14408 0.04887 0.24588 1.17433 0.81397 0.75199 0.54478 0.95466 0.91789 0.76223 0.17439 0.04253 0.22634 1.17431 0.81388 0.74715 0.60626 0.93436 0.94965 0.75276 0.16808 0.17195 0.21364 1.17435 0.81399 0.75286 0.54088 0.93037 0.93431 0.76549 -0.00527 0.15910 0.23068 1.17431 0.81386 0.76020 0.38777 0.78306 0.95466 0.86195 -0.03687 -0.25484 0.21983 1.17437 0.81409 0.75428 0.53513 0.92770 0.93759 0.75935 0.04307 0.09116 0.22945 1.17439 0.81407 0.75548 0.53174 0.92190 0.94763 0.75009 -0.00396 0.13327 0.23035 1.17436 0.81399 0.75230 0.58707 0.94909 0.92804 0.75046 0.11405 0.11699 0.21781 0.50177 0.26953 0.51070 0.27962 0.51050 0.26801 0.49961 0.19094 0.51442 0.24417 0.51541 0.26535 0.51556 0.27543 0.51326 0.26377 0.51351 0.26063 0.52258 0.27885 0.51864 0.24472 0.50884 0.22375 0.51244 0.21964 0.51774 0.24242 0.51670 0.24256 0.50673 0.20846 0.49460 0.16633 -6.8585 3.0641 1.4997 7.6601 -167.5897 -118.7064 -139.7114 -2.5515 -6.8035 -1.3779 -25.5872 23.2961 2.2911 -2.5515 -6.8035 -1.3779 -199.0149 47.8864 9.0139 0.6139 55.5349 62.1919 42.6747 8.7465 15.0343 17.5819 -10114.7709 -2500.6632 -757.9250 -188.3066 -116.9447 -183.5374 -142.0878 45.2691 -273.5161 -1853.5719 -1607.9805 -641.0407 -189.4680 7.8531 -123.4814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:15,8,22,21,17,16,23,19,18,13,7,20,11,10,12,14,9,4,5,6,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NN2NCCC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s9;s10;s11;s1s7;s5s12;s8;s10;s11;s12;s14;s6s18;s16;s17s21;s19s20;s7;s8;s8;s4;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.136920 0.000000 10.194046 2.283091 0.000000 2.957758 8.629356 8.384935 0.000000 4.226247 6.371775 6.403659 2.323678 0.000000 9.506433 1.294549 1.295980 7.823016 5.672931 0.000000 2.506815 9.107624 9.206329 1.482462 2.810810 8.474262 0.000000 3.048969 10.554705 10.597346 2.476789 4.263415 9.903686 1.545161 0.000000 3.862963 7.342222 7.009389 1.379692 1.346771 6.481812 2.522740 3.759993 0.000000 4.898961 7.313650 6.524055 2.472361 2.484893 6.266111 3.864667 4.888256 1.476747 0.000000 6.033697 6.150527 5.146386 3.758857 2.890518 5.015109 5.018424 6.177534 2.496495 1.437710 0.000000 6.281504 4.815201 4.182449 4.214064 2.491638 3.780878 5.164594 6.508543 2.834733 2.499958 1.466517 0.000000 1.471022 9.215032 9.477624 2.489549 3.271868 8.676113 1.550818 2.565373 3.264049 4.592619 5.621558 5.611943 0.000000 5.445618 5.029450 5.032585 3.600867 1.386927 4.287765 4.195941 5.635600 2.357220 2.831657 2.492132 1.445116 4.545025 0.000000 4.506405 10.819195 10.740693 3.042278 4.744620 10.120556 2.593695 1.544072 4.141971 5.041331 6.293222 6.724219 3.961406 6.001963 0.000000 5.194400 8.597718 7.585201 2.935242 3.785105 7.484446 4.414257 5.078178 2.548139 1.425792 2.471887 3.804557 5.211905 4.257304 5.095460 0.000000 7.166182 6.578794 5.101867 4.932937 4.316131 5.327845 6.293278 7.332838 3.799803 2.461852 1.426315 2.538145 6.915629 3.822217 7.332506 2.818286 0.000000 7.576304 3.638479 2.766800 5.624812 3.755300 2.476897 6.515910 7.883827 4.246807 3.820896 2.538222 1.415720 6.883273 2.463093 8.066165 5.008063 3.016090 0.000000 6.189654 4.169915 4.799750 4.728923 2.406887 3.765560 4.980249 6.442866 3.644000 4.262479 3.806384 2.484094 5.123745 1.431086 6.869195 5.687932 5.019275 2.832054 0.000000 8.084925 2.374522 2.379735 6.362975 4.200022 1.473063 7.003003 8.435068 5.034685 4.939182 3.809281 2.441625 7.236010 2.814705 8.687249 6.234658 4.418807 1.404120 2.420590 0.000000 6.471061 8.888771 7.541039 4.336876 4.946642 7.679862 5.816047 6.431709 3.828929 2.461981 2.854573 4.320710 6.577367 5.134348 6.335261 1.402093 2.445835 5.253514 6.541841 6.606996 0.000000 7.357371 7.969519 6.399118 5.167436 5.157485 6.708823 6.628042 7.445551 4.316937 2.840773 2.464014 3.819405 7.323860 4.954839 7.356205 2.440626 1.401258 4.416887 6.256097 5.818827 1.420970 0.000000 7.488953 2.776589 3.663097 6.009301 3.696862 2.497433 6.360454 7.817243 4.816877 5.141782 4.331153 2.866025 6.482102 2.462298 8.174847 6.543623 5.274746 2.473017 1.394418 1.422953 7.182270 6.631455 0.000000 3.430127 8.509129 8.786115 2.100335 2.509800 7.968429 1.107617 2.188712 2.666970 4.089439 5.036228 4.927770 2.155214 3.800349 2.825741 4.876938 6.384113 6.191182 4.376269 6.518585 6.248250 6.895794 5.754037 0.000000 2.700527 11.195006 11.104595 2.741219 4.827503 10.479817 2.175744 1.108807 4.118387 5.070127 6.446591 6.948213 2.798238 6.198960 2.200709 5.013536 7.498017 8.353513 7.114588 9.008516 6.310597 7.447372 8.478548 3.097132 0.000000 3.322589 11.010133 11.253222 3.412721 4.879172 10.466469 2.150803 1.106559 4.613786 5.857416 7.084381 7.261440 2.724225 6.239680 2.175135 6.147263 8.303725 8.595751 6.854424 9.007521 7.514679 8.493350 8.243025 2.518683 1.766322 0.000000 3.220770 9.414494 8.980991 1.018777 3.246088 8.529463 2.145535 2.547652 2.074829 2.639113 4.060595 4.805828 3.143193 4.423553 2.906697 2.563699 5.022546 6.217235 5.645019 7.095282 3.920210 4.974682 6.873880 2.917611 2.492473 3.616186 0.000000 2.138565 8.256295 8.609208 2.769300 2.718055 7.765813 2.183885 3.513205 3.058033 4.376297 5.171718 4.945038 1.106664 3.811190 4.763250 5.231089 6.505548 6.116425 4.248757 6.358220 6.539990 7.090245 5.562076 2.430971 3.827582 3.709094 3.601628 0.000000 2.054702 9.818397 10.275553 3.438648 4.109423 9.390836 2.183552 2.757409 4.257263 5.638061 6.642996 6.527892 1.103030 5.347513 4.193082 6.261141 7.966981 7.751910 5.721217 7.972394 7.640182 8.400181 7.077198 2.528822 3.074431 2.452763 4.048848 1.802516 0.000000 4.763764 10.580640 10.279400 2.774774 4.587644 9.776864 2.902591 2.215529 3.751129 4.366647 5.635514 6.255935 4.354426 5.755409 1.106429 4.233749 6.539776 7.598447 6.789082 8.365900 5.385131 6.441490 8.030126 3.219949 2.589408 3.114373 2.394570 5.050843 4.822519 0.000000 5.104650 10.364891 10.427586 3.424711 4.618684 9.746049 2.853995 2.198242 4.274944 5.256455 6.350315 6.589650 4.265696 5.778748 1.105807 5.534920 7.450894 7.851646 6.489970 8.347291 6.766034 7.634006 7.757468 2.637358 3.121252 2.539431 3.545701 4.918598 4.406471 1.780915 0.000000 5.134241 11.910591 11.822863 4.046145 5.843342 11.214814 3.544383 2.193908 5.205209 6.031707 7.315872 7.808217 4.754542 7.106638 1.104826 5.926878 8.288937 9.151340 7.961648 9.786176 7.096199 8.200417 9.269086 3.830638 2.541204 2.509950 3.764651 5.658978 4.838263 1.782188 1.786870 0.000000 4.693702 9.512602 8.618529 2.641754 4.148330 8.445846 4.028419 4.411322 2.806154 2.201061 3.474542 4.697482 4.871133 4.903648 4.436394 1.096122 3.913983 5.980945 6.307210 7.138542 2.146442 3.422234 7.300763 4.669796 4.188772 5.503815 1.932261 5.114972 5.867480 3.567060 5.054278 5.156892 0.000000 8.076877 5.990426 4.266532 5.900737 4.973043 4.702064 7.200719 8.309979 4.680333 3.457391 2.187003 2.776486 7.765702 4.204601 8.304247 3.911910 1.093766 2.698716 5.186648 4.057161 3.430509 2.154554 5.147305 7.197975 8.525232 9.247195 6.067432 7.252627 8.797195 7.534960 8.343102 9.281018 5.007412 0.000000 8.353525 3.928332 2.382963 6.335804 4.681384 2.641838 7.360783 8.672448 4.964304 4.245163 2.824146 2.202978 7.771905 3.473910 8.780173 5.220285 2.747087 1.092722 3.923214 2.142920 5.170229 4.095170 3.440534 7.108048 9.076525 9.452317 6.806301 7.043782 8.690257 8.208446 8.613922 9.841739 6.271124 2.062238 0.000000 5.896564 4.856959 5.785759 4.760649 2.582340 4.667835 4.677083 6.108469 3.926984 4.848850 4.654316 3.458421 4.691719 2.163247 6.635490 6.246084 5.955067 3.924964 1.093533 3.428376 7.246109 7.117778 2.175106 3.963406 6.849802 6.354194 5.748699 3.818566 5.107202 6.732855 6.196486 7.693637 6.715807 6.213537 5.016535 0.000000 6.951286 9.955648 8.533569 4.995131 5.915229 8.732942 6.441883 6.852964 4.715227 3.453305 3.949403 5.415521 7.217074 6.198600 6.686679 2.169832 3.436888 6.326959 7.614823 7.690686 1.094835 2.186543 8.276506 6.974657 6.597164 7.953176 4.391686 7.298186 8.257987 5.684017 7.228139 7.315844 2.466142 4.330974 6.183424 8.287048 0.000000 8.370064 8.466631 6.680841 6.240900 6.227495 7.178420 7.708256 8.479602 5.411860 3.935760 3.453115 4.702178 8.396167 5.935615 8.335707 3.432077 2.166426 5.070456 7.178440 6.466387 2.184295 1.094987 7.419178 7.983971 8.440627 9.540838 5.992667 8.159544 9.477369 7.378674 8.625455 9.135215 4.320768 2.476425 4.538322 8.089296 2.517455 0.000000 8.200312 2.432326 3.983535 6.911434 4.588392 2.695871 7.105047 8.551554 5.790665 6.210813 5.423632 3.958071 7.129849 3.465683 8.939600 7.620391 6.339915 3.449078 2.182986 2.177168 8.274970 7.707655 1.092706 6.421026 9.261448 8.871579 7.818230 6.176094 7.604468 8.883341 8.449949 10.017568 8.351076 6.147269 4.315693 2.548281 9.369182 8.470293 0.000000 0.990850 9.742120 9.617163 2.685712 3.937626 9.023911 2.761247 3.490004 3.407475 4.229028 5.340079 5.711037 2.009587 5.059306 4.786835 4.457590 6.383741 6.999149 5.945791 7.622751 5.664505 6.525993 7.180563 3.704565 3.092114 4.004757 2.866080 2.344298 2.872350 4.819380 5.416947 5.492467 4.027498 7.297142 7.697742 5.824367 6.147931 7.511584 7.970271 0.000000 0.4008063 0.1428577 0.1144384 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= 251 252 252 252 252 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 12621 LenP2D= 39892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.26D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1046.05142495834 -1045.56898675138 0.482438206957 -1043.53186541385 2.037121337533 -1043.53228909313 -0.000423679281 -1016.90295022593 26.629338867197 -1027.17279172400 -10.269841498066 -1043.86985508456 -16.697063360563 -1038.63969078970 5.230164294858 -1046.32214301411 -7.682452224411 -1046.43188594858 -0.109742934472 -1046.50476574833 -0.072879799746 -1046.49956165400 0.005204094330 -1046.42823083741 0.071330816592 -1046.52284340558 -0.094612568167 -1046.52918893414 -0.006345528566 -1046.52933956934 -0.000150635198 -1046.52939407585 -0.000054506515 -1046.52939748405 -0.000003408195 -1046.52939759047 -0.000000106423 -1046.52939764476 -0.000000054293 -1046.52939764682 -0.000000002052 -1046.52939764746 -0.000000000643 -1046.52939764755 -0.000000000092 -1046.52939764750 0.000000000055 -1046.52939765 24 1.042516478159e+03 -6.104061450354e+03 2.182941818209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69834153e+00 1.20552496e+00 5.90023141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019954856 0.007163444 -0.013158714 0.049150178 -0.083443774 -0.013589428 0.037178612 0.088234981 0.011901761 0.000930665 -0.010632638 0.000568166 -0.008412383 0.002059073 0.000978553 -0.069311888 -0.001994606 0.001647914 0.007391017 -0.005402024 0.000073659 -0.003988208 -0.003612241 -0.005121683 0.003809860 -0.002463372 -0.002284280 -0.007279314 -0.009231519 -0.000612379 0.009383240 0.000175061 -0.000363130 0.001515141 -0.000399365 -0.000095837 0.007889467 -0.012347017 0.002916876 -0.008841541 -0.005354126 -0.000042237 -0.003552850 -0.000562434 0.006463829 -0.008313516 -0.008913335 -0.001184739 0.009039134 -0.005946393 -0.001123300 0.005716046 0.011632066 0.001408357 -0.015461126 0.001253343 0.000685962 -0.012831887 -0.007025615 -0.000680105 -0.002218395 0.011947170 0.001806775 -0.000097761 0.012981920 0.001917793 0.022272487 -0.004779309 -0.001351197 -0.005426499 0.009568413 -0.006306197 0.001955607 0.000348477 -0.000462606 0.003177687 0.001396497 0.000476181 -0.000816362 0.001393156 0.001314543 0.002939368 -0.002758494 0.004532873 0.004400954 -0.000352620 0.004950407 0.003139921 0.006186980 0.001560678 0.003156101 -0.004121481 0.001631630 -0.005025505 0.000385888 0.001865488 -0.003546291 0.002297562 0.000545366 0.000140680 0.002195291 0.000336301 0.001702985 -0.005809737 -0.000827556 -0.001645389 0.000075134 0.000028967 -0.002907885 0.002762269 0.000516134 0.001442100 0.002123915 0.000276460 -0.000510981 0.001736065 0.000261754 0.003811385 0.009233392 -0.001463040 0.088234981 0.015159059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1046.54734846574 -1046.54738625824 -0.000037792491 -1046.54738492275 0.000001335488 -1046.54763727442 -0.000252351677 -1046.54763711762 0.000000156804 -1046.54763624337 0.000000874255 -1046.54763778374 -0.000001540371 -1046.54763785823 -0.000000074497 -1046.54763786109 -0.000000002852 -1046.54763786154 -0.000000000449 -1046.54763786154 -0.000000000005 -1046.54763786156 -0.000000000017 -1046.54763786 12 1.041573262510e+03 -6.077315188530e+03 2.170160282996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788165 -18.787575 -18.765514 -14.199228 -14.047814 -14.005461 -10.005441 -9.967798 -9.964607 -9.952229 -9.952110 -9.951643 -9.947378 -9.942786 -9.942733 -9.937086 -9.936454 -9.935911 -9.933860 -9.931447 -9.922953 -9.911974 -9.900291 -1.095883 -0.940170 -0.934246 -0.914162 -0.855716 -0.810960 -0.804218 -0.745644 -0.737191 -0.719032 -0.711263 -0.686982 -0.666511 -0.645357 -0.604958 -0.602691 -0.586397 -0.565499 -0.559672 -0.547621 -0.523749 -0.501428 -0.489019 -0.476383 -0.457182 -0.456688 -0.454498 -0.449796 -0.447892 -0.430230 -0.422644 -0.414253 -0.408170 -0.407255 -0.401908 -0.400344 -0.394155 -0.377524 -0.373933 -0.361474 -0.353924 -0.349462 -0.342409 -0.333618 -0.329651 -0.325174 -0.315357 -0.312887 -0.286234 -0.281100 -0.277898 -0.256924 -0.253449 -0.246816 -0.232783 -0.231788 -0.227205 -0.223128 -0.204174 -0.128820 -0.091569 -0.090478 -0.044897 -0.026873 0.011035 0.018372 0.037756 0.063606 0.065901 0.078801 0.083538 0.087893 0.102697 0.105024 0.106251 0.117578 0.123083 0.127324 0.131925 0.134813 0.137694 0.143248 0.149994 0.151008 0.152189 0.160536 0.173558 0.178262 0.179355 0.184443 0.185745 0.190891 0.196778 0.199818 0.207238 0.214021 0.220014 0.230329 0.232805 0.245974 0.250357 0.255281 0.256321 0.261366 0.265815 0.273543 0.274667 0.282694 0.289091 0.292485 0.296535 0.303601 0.306870 0.315887 0.319490 0.328714 0.335239 0.338541 0.348095 0.349400 0.352163 0.353865 0.358168 0.361956 0.367488 0.373717 0.378414 0.380702 0.388353 0.391314 0.395433 0.400934 0.407652 0.409390 0.423402 0.437650 0.440060 0.450798 0.453460 0.465862 0.475422 0.484947 0.493775 0.496312 0.507207 0.511274 0.535312 0.536473 0.552060 0.552921 0.573968 0.578688 0.580902 0.590149 0.592197 0.612308 0.626770 0.636601 0.641422 0.656997 0.661579 0.679651 0.683384 0.698083 0.708075 0.723697 0.735244 0.744409 0.773272 0.785981 0.800015 0.815710 0.820594 0.833848 0.849324 0.858807 0.867422 0.898580 0.912880 0.924448 0.931352 0.942775 0.953921 0.968662 0.982680 0.990107 0.998570 1.006180 1.020860 1.038943 1.046249 1.058624 1.066161 1.081100 1.084951 1.112910 1.135555 1.143573 1.157255 1.158822 1.173004 1.200446 1.216925 1.219929 1.247241 1.252612 1.289708 1.342352 1.350655 1.384910 1.404851 1.435502 1.481627 1.486930 1.561681 1.581734 1.674425 1.763742 22.236747 22.435897 22.466407 22.500467 22.544947 22.567924 22.582891 22.600275 22.615458 22.623734 22.645519 22.652418 22.682756 22.708363 22.731351 22.757041 22.787477 31.358391 31.516746 31.586234 41.460930 41.474631 41.569564 29.116920 29.117012 29.119131 22.046860 22.044921 22.044754 15.954784 15.953632 15.953692 15.958921 15.953256 15.952743 15.958865 15.954179 15.952370 15.955265 15.955358 15.952576 15.953911 15.954005 15.953758 15.957671 15.957609 2.488134 2.814935 2.427547 1.931768 1.829754 1.587427 1.639006 1.664479 1.612641 1.747601 1.603198 1.683865 1.512944 1.931843 1.550911 1.639184 1.531787 1.761477 1.398393 1.468717 1.414293 1.793318 1.473200 1.921717 1.678746 1.428895 1.555804 1.386775 1.582740 2.006299 1.279093 1.446186 1.494485 1.321622 1.280275 1.230215 1.084928 1.227351 1.600373 1.373065 1.432343 1.036569 1.238315 1.421408 1.512687 1.328279 1.374209 1.130198 1.272128 1.655781 1.497637 2.415145 1.355257 2.377148 1.292662 2.067596 2.405201 2.123426 1.723463 2.384780 1.470111 1.595881 1.695566 1.613760 1.884414 1.419756 1.380722 2.342462 1.781242 1.521844 1.327067 1.310877 1.396356 1.422213 1.696469 1.307654 1.512774 1.574010 1.691144 1.458854 1.615017 1.408415 1.270598 1.358995 1.510522 1.295475 2.336350 1.912453 1.838532 1.287167 1.397925 1.309975 1.235433 1.355474 1.913821 1.591992 1.493430 1.328598 1.471424 1.833407 1.430537 1.431157 1.548689 1.361388 1.787756 1.699719 1.575192 2.158222 1.847437 1.492895 1.369070 1.355952 2.023522 1.590532 1.567781 1.775651 1.927257 1.662498 1.954959 1.965893 1.782455 1.662476 1.717855 1.784289 2.030723 2.030371 1.828839 1.793636 1.826074 1.883633 1.903841 2.331562 2.093234 2.485584 2.225796 1.638467 2.051378 1.752416 1.800447 1.859513 2.148630 2.613167 2.300065 1.957587 1.616682 2.668069 1.857441 2.274556 2.399722 2.332690 2.562312 2.859551 2.040217 2.585030 2.047952 2.401557 2.845362 2.808747 2.577716 2.308677 2.498075 2.573804 2.649784 2.546863 2.160961 2.259515 2.194257 2.305378 2.392537 2.550060 2.407633 2.608176 2.440235 2.671380 2.357417 2.783853 2.990759 2.853974 2.581167 2.929554 2.822429 2.699988 2.862081 2.910817 2.900437 2.818467 2.945017 2.800892 2.754856 2.812084 2.718105 2.813884 2.911133 2.644412 2.655513 2.688637 2.711569 2.725924 2.895942 2.809485 2.693389 2.868038 2.702617 2.905762 3.115874 2.920782 2.797977 3.184088 3.401320 2.861546 3.192900 3.039034 3.309858 3.624054 4.782772 4.264092 4.624492 5.354940 57.412286 57.406148 57.414011 57.412977 57.401971 57.402670 57.404843 57.414035 57.398080 57.394953 57.388025 57.392485 57.400619 57.400423 57.398015 57.386578 57.380762 80.066650 80.069375 80.070293 105.851804 105.851822 105.838244 1.041573262510D+03 PT5136.400S 2018-04-15T11:47:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.431212 -0.191896 -0.199515 -0.434900 -0.062585 0.028815 0.000902 -0.413948 -0.022007 0.206659 0.327433 0.341825 -0.399225 -0.085076 -0.689686 -0.357225 -0.363103 -0.532047 -0.296762 0.336058 -0.266200 -0.254937 -0.404159 0.228694 0.209684 0.221494 0.309451 0.241410 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85949 0.94735 0.90826 1.17110 1.01872 1.24270 0.43301 0.24642 0.48066 1.13276 0.85883 0.99027 0.92968 1.23680 1.00761 1.04253 0.38316 0.26258 0.37294 1.13275 0.85885 0.98953 0.92868 1.28961 0.94953 1.04957 0.41551 0.23362 0.37681 1.15912 0.83110 0.81612 0.75959 0.96634 0.97744 1.16981 0.10846 0.15593 0.48815 1.15963 0.83037 0.87197 0.76675 0.94799 1.10391 0.90924 -0.05684 0.21506 0.31125 1.15966 0.83047 0.89293 0.65052 1.00516 0.94105 0.96312 0.17447 0.05797 0.30963 1.17438 0.81409 0.73718 0.54372 0.89607 0.78174 0.90805 0.05616 0.07449 0.03083 1.17427 0.81424 0.72122 0.63477 0.86756 0.92822 0.86913 0.12488 0.22915 0.05366 1.17438 0.81387 0.77288 0.29857 0.85821 0.91576 0.77989 -0.00866 0.22553 0.19381 1.17429 0.81379 0.74543 0.49022 0.92153 0.89591 0.80475 -0.24604 -0.02553 0.21684 1.17435 0.81374 0.75223 0.47001 0.91317 0.92162 0.76825 -0.22620 -0.11537 0.20542 1.17428 0.81375 0.74617 0.46277 0.91817 0.90535 0.80286 -0.21778 -0.16609 0.22077 1.17442 0.81416 0.74268 0.63306 0.91012 0.84628 0.82416 0.20367 0.13628 0.09778 1.17439 0.81378 0.76581 0.41152 0.87054 0.93389 0.77111 0.08093 0.05321 0.20842 1.17425 0.81437 0.72375 0.68496 0.92377 0.91451 0.86528 0.22772 0.21821 0.13225 1.17436 0.81400 0.74969 0.56284 0.93096 0.91857 0.76904 0.14070 0.04924 0.24993 1.17436 0.81399 0.75165 0.55958 0.95131 0.90980 0.75872 0.17645 0.03934 0.22882 1.17432 0.81390 0.74803 0.61138 0.93065 0.94593 0.75156 0.16251 0.17514 0.21419 1.17437 0.81400 0.75268 0.55378 0.92384 0.93142 0.76207 -0.00856 0.15560 0.23391 1.17435 0.81390 0.76130 0.38917 0.77319 0.95327 0.85732 -0.07000 -0.24572 0.21589 1.17440 0.81411 0.75443 0.54530 0.92328 0.92884 0.75481 0.04442 0.09041 0.23223 1.17442 0.81409 0.75611 0.53889 0.91613 0.94092 0.74570 -0.00409 0.13152 0.23302 1.17438 0.81401 0.75301 0.59529 0.94160 0.92683 0.74750 0.12259 0.11638 0.21690 0.50974 0.25210 0.51046 0.27090 0.51269 0.27231 0.49851 0.18907 0.51269 0.24644 0.51595 0.26823 0.51188 0.28678 0.50987 0.26886 0.51013 0.26448 0.51958 0.28162 0.51707 0.24389 0.50911 0.21550 0.51186 0.22191 0.51494 0.24762 0.51468 0.24586 0.50684 0.20465 0.48909 0.17049 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 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.440076 -0.217157 -0.224456 -0.432048 -0.059334 0.015011 -0.016723 -0.417089 -0.024250 0.208828 0.322783 0.339744 -0.382611 -0.083595 -0.679081 -0.359316 -0.364006 -0.527621 -0.293114 0.377333 -0.262232 -0.246716 -0.408497 0.238166 0.218638 0.215004 0.312425 0.240870 0.215821 0.201334 0.221272 0.225396 0.198800 0.239035 0.275399 0.266229 0.237441 0.239459 0.288507 0.340427 0.00000 -2.91234411e+00 1.11551692e+00 7.50532203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4024 2.8354 1.9077 8.1532 -171.5274 -117.0895 -141.3935 -0.3523 -8.5592 -0.7752 -28.1906 26.2473 1.9433 -0.3523 -8.5592 -0.7752 -228.6211 48.9797 16.8580 -5.7852 49.7166 71.6389 46.6432 8.4580 14.9607 15.5612 -10306.4723 -2507.5942 -805.5067 -85.2572 -143.3434 -145.9319 -143.5524 25.5886 -291.5808 -1838.7652 -1649.9109 -646.1450 -179.7850 17.6040 -108.3229 0 -1046.5476379 5.234E-9 5.81E-5 -20.9590139,19.5142317,1.4447822,-0.2619105,-6.3635248,-0.5763385 C01 [X(C17H17N3O3)] -2.9123441 1.1155169 0.7505322 @ 0.000098678 -0.000025157 0.000017510 0.000030029 -0.000083993 0.000033927 0.000032971 0.000084817 0.000062936 -0.000039379 0.000032181 -0.000093083 -0.000008978 0.000007391 0.000000442 0.000178416 0.000008148 -0.000111396 -0.000008332 0.000013378 -0.000001425 -0.000017342 -0.000003193 -0.000040180 0.000053227 0.000012257 0.000074840 -0.000039142 0.000003932 -0.000025051 0.000016245 -0.000001281 0.000005869 -0.000091694 -0.000010061 0.000000519 -0.000045645 0.000066476 0.000050865 0.000068148 -0.000017690 -0.000020878 0.000008359 0.000000162 0.000042203 0.000017097 -0.000024151 0.000000586 -0.000005339 -0.000019850 -0.000000820 0.000159146 0.000036789 0.000020432 -0.000085509 0.000018691 0.000001664 -0.000439798 -0.000045861 0.000033280 0.000026086 0.000005355 0.000005160 -0.000015303 0.000008637 0.000007089 0.000186195 -0.000010238 0.000005340 -0.000002671 -0.000004733 0.000016716 -0.000008231 -0.000009980 -0.000001107 -0.000016341 0.000000747 -0.000006709 0.000004645 -0.000005861 0.000039332 0.000006182 -0.000003693 -0.000030799 -0.000006591 -0.000013323 -0.000028173 -0.000005352 -0.000024496 -0.000009187 -0.000024898 0.000011091 -0.000018743 0.000019541 0.000009470 -0.000013190 0.000006327 0.000001939 -0.000016374 -0.000001965 -0.000005527 0.000006169 0.000005140 -0.000024343 0.000002103 -0.000012350 0.000004562 -0.000002191 0.000006934 -0.000009933 0.000002582 0.000003145 -0.000011033 0.000005271 -0.000019854 0.000011564 0.000006484 -0.000031796 0.000016808 -0.000022013 294.2001999999998 AuxInfo=1/0/N:15,8,22,21,17,16,23,19,18,13,7,20,11,10,12,14,9,4,5,6,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NN2NCCC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s9;s10;s11;s1s7;s5s12;s8;s10;s11;s12;s14;s6s18;s16;s17s21;s19s20;s7;s8;s8;s4;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000287385 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2001999999998 0 1 AuxInfo=1/0/N:15,8,22,21,17,16,23,19,18,13,7,20,11,10,12,14,9,4,5,6,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NN2NCCC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s9;s10;s11;s1s7;s5s12;s8;s10;s11;s12;s14;s6s18;s16;s17s21;s19s20;s7;s8;s8;s4;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3150.inp" -scrdir="/scratch/" chk=000287385-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 000287385 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000466 0.000088 0.107135 0.027073 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.279084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.0339825878 264 620 264 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:15,8,22,21,17,16,23,19,18,13,7,20,11,10,12,14,9,4,5,6,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NN2NCCC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s9;s10;s11;s1s7;s5s12;s8;s10;s11;s12;s14;s6s18;s16;s17s21;s19s20;s7;s8;s8;s4;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.136920 0.000000 10.194047 2.283091 0.000000 2.957759 8.629356 8.384935 0.000000 4.226247 6.371774 6.403660 2.323678 0.000000 9.506433 1.294549 1.295980 7.823017 5.672931 0.000000 2.506815 9.107624 9.206329 1.482463 2.810810 8.474262 0.000000 3.048969 10.554705 10.597346 2.476789 4.263415 9.903686 1.545161 0.000000 3.862963 7.342222 7.009390 1.379691 1.346771 6.481813 2.522740 3.759993 0.000000 4.898961 7.313650 6.524055 2.472361 2.484893 6.266111 3.864667 4.888256 1.476747 0.000000 6.033697 6.150527 5.146386 3.758857 2.890518 5.015109 5.018424 6.177533 2.496495 1.437710 0.000000 6.281504 4.815201 4.182449 4.214064 2.491638 3.780878 5.164594 6.508543 2.834733 2.499959 1.466517 0.000000 1.471022 9.215032 9.477624 2.489549 3.271868 8.676112 1.550818 2.565374 3.264049 4.592619 5.621558 5.611944 0.000000 5.445618 5.029450 5.032585 3.600867 1.386927 4.287765 4.195941 5.635600 2.357220 2.831656 2.492132 1.445116 4.545025 0.000000 4.506405 10.819195 10.740693 3.042278 4.744621 10.120556 2.593696 1.544073 4.141972 5.041332 6.293222 6.724219 3.961407 6.001964 0.000000 5.194400 8.597718 7.585202 2.935242 3.785105 7.484446 4.414257 5.078178 2.548139 1.425793 2.471887 3.804558 5.211905 4.257304 5.095461 0.000000 7.166182 6.578794 5.101868 4.932937 4.316131 5.327845 6.293279 7.332838 3.799804 2.461852 1.426315 2.538145 6.915629 3.822217 7.332507 2.818286 0.000000 7.576304 3.638479 2.766800 5.624812 3.755300 2.476897 6.515910 7.883827 4.246808 3.820896 2.538222 1.415720 6.883273 2.463093 8.066165 5.008063 3.016090 0.000000 6.189654 4.169915 4.799750 4.728923 2.406887 3.765561 4.980249 6.442866 3.644000 4.262479 3.806384 2.484093 5.123745 1.431086 6.869195 5.687932 5.019275 2.832054 0.000000 8.084925 2.374523 2.379735 6.362975 4.200022 1.473064 7.003003 8.435068 5.034685 4.939181 3.809280 2.441624 7.236009 2.814704 8.687249 6.234658 4.418806 1.404119 2.420590 0.000000 6.471061 8.888771 7.541039 4.336875 4.946641 7.679862 5.816047 6.431708 3.828929 2.461981 2.854573 4.320710 6.577367 5.134348 6.335261 1.402093 2.445835 5.253514 6.541841 6.606995 0.000000 7.357372 7.969519 6.399118 5.167436 5.157485 6.708823 6.628043 7.445551 4.316937 2.840773 2.464014 3.819406 7.323860 4.954838 7.356206 2.440627 1.401258 4.416887 6.256097 5.818826 1.420971 0.000000 7.488954 2.776589 3.663097 6.009301 3.696863 2.497433 6.360454 7.817243 4.816877 5.141782 4.331153 2.866025 6.482102 2.462298 8.174847 6.543624 5.274746 2.473018 1.394418 1.422954 7.182271 6.631455 0.000000 3.430127 8.509128 8.786114 2.100334 2.509799 7.968428 1.107617 2.188712 2.666970 4.089438 5.036228 4.927770 2.155214 3.800349 2.825741 4.876938 6.384113 6.191182 4.376268 6.518584 6.248249 6.895793 5.754036 0.000000 2.700527 11.195005 11.104596 2.741219 4.827504 10.479817 2.175744 1.108808 4.118387 5.070128 6.446591 6.948213 2.798238 6.198960 2.200709 5.013537 7.498018 8.353513 7.114588 9.008516 6.310596 7.447372 8.478548 3.097132 0.000000 3.322589 11.010133 11.253223 3.412721 4.879172 10.466469 2.150804 1.106559 4.613786 5.857417 7.084381 7.261440 2.724226 6.239681 2.175135 6.147263 8.303726 8.595751 6.854424 9.007521 7.514679 8.493350 8.243026 2.518683 1.766321 0.000000 3.220770 9.414494 8.980991 1.018777 3.246088 8.529463 2.145535 2.547652 2.074829 2.639113 4.060595 4.805828 3.143193 4.423553 2.906697 2.563699 5.022547 6.217236 5.645019 7.095282 3.920209 4.974682 6.873880 2.917611 2.492473 3.616186 0.000000 2.138564 8.256295 8.609208 2.769300 2.718055 7.765813 2.183884 3.513204 3.058033 4.376297 5.171718 4.945039 1.106663 3.811191 4.763249 5.231088 6.505549 6.116426 4.248757 6.358220 6.539990 7.090245 5.562077 2.430970 3.827582 3.709094 3.601628 0.000000 2.054701 9.818396 10.275553 3.438648 4.109422 9.390835 2.183552 2.757410 4.257263 5.638061 6.642996 6.527892 1.103029 5.347513 4.193083 6.261141 7.966981 7.751909 5.721216 7.972393 7.640181 8.400181 7.077198 2.528822 3.074431 2.452764 4.048848 1.802515 0.000000 4.763764 10.580640 10.279400 2.774774 4.587644 9.776865 2.902592 2.215529 3.751128 4.366647 5.635514 6.255936 4.354426 5.755410 1.106430 4.233749 6.539776 7.598448 6.789082 8.365900 5.385130 6.441490 8.030126 3.219950 2.589408 3.114373 2.394569 5.050842 4.822520 0.000000 5.104650 10.364890 10.427586 3.424711 4.618684 9.746049 2.853995 2.198241 4.274944 5.256455 6.350314 6.589649 4.265696 5.778748 1.105807 5.534920 7.450895 7.851646 6.489970 8.347290 6.766033 7.634006 7.757468 2.637358 3.121252 2.539430 3.545701 4.918598 4.406471 1.780915 0.000000 5.134241 11.910591 11.822863 4.046145 5.843342 11.214814 3.544383 2.193907 5.205209 6.031707 7.315872 7.808217 4.754542 7.106638 1.104825 5.926878 8.288938 9.151340 7.961648 9.786175 7.096198 8.200418 9.269086 3.830638 2.541204 2.509948 3.764651 5.658977 4.838263 1.782189 1.786871 0.000000 4.693703 9.512601 8.618529 2.641754 4.148330 8.445847 4.028419 4.411322 2.806154 2.201061 3.474542 4.697482 4.871133 4.903648 4.436395 1.096122 3.913984 5.980945 6.307210 7.138541 2.146442 3.422234 7.300763 4.669796 4.188772 5.503815 1.932261 5.114972 5.867480 3.567060 5.054278 5.156892 0.000000 8.076878 5.990426 4.266532 5.900737 4.973044 4.702064 7.200720 8.309979 4.680333 3.457391 2.187004 2.776486 7.765703 4.204601 8.304248 3.911911 1.093766 2.698717 5.186648 4.057161 3.430510 2.154554 5.147305 7.197974 8.525233 9.247195 6.067433 7.252628 8.797195 7.534960 8.343102 9.281019 5.007412 0.000000 8.353525 3.928333 2.382964 6.335804 4.681384 2.641838 7.360782 8.672447 4.964304 4.245162 2.824146 2.202978 7.771904 3.473909 8.780173 5.220285 2.747086 1.092722 3.923213 2.142920 5.170229 4.095169 3.440534 7.108047 9.076525 9.452316 6.806301 7.043782 8.690256 8.208445 8.613921 9.841739 6.271123 2.062238 0.000000 5.896563 4.856959 5.785759 4.760649 2.582339 4.667836 4.677082 6.108468 3.926983 4.848849 4.654316 3.458420 4.691719 2.163247 6.635490 6.246084 5.955067 3.924964 1.093533 3.428377 7.246108 7.117778 2.175106 3.963405 6.849802 6.354194 5.748698 3.818565 5.107201 6.732855 6.196485 7.693637 6.715806 6.213537 5.016535 0.000000 6.951286 9.955648 8.533570 4.995131 5.915229 8.732942 6.441884 6.852963 4.715227 3.453305 3.949403 5.415522 7.217074 6.198600 6.686679 2.169832 3.436889 6.326960 7.614822 7.690686 1.094835 2.186543 8.276507 6.974656 6.597164 7.953176 4.391686 7.298185 8.257986 5.684016 7.228139 7.315844 2.466142 4.330974 6.183424 8.287047 0.000000 8.370065 8.466631 6.680841 6.240900 6.227495 7.178420 7.708257 8.479602 5.411861 3.935760 3.453115 4.702178 8.396167 5.935614 8.335707 3.432077 2.166426 5.070457 7.178440 6.466386 2.184296 1.094987 7.419178 7.983970 8.440628 9.540838 5.992667 8.159544 9.477369 7.378674 8.625455 9.135215 4.320768 2.476425 4.538322 8.089296 2.517455 0.000000 8.200313 2.432325 3.983535 6.911435 4.588393 2.695871 7.105047 8.551554 5.790666 6.210813 5.423633 3.958071 7.129849 3.465683 8.939601 7.620392 6.339915 3.449078 2.182987 2.177168 8.274970 7.707655 1.092707 6.421026 9.261449 8.871580 7.818230 6.176095 7.604468 8.883342 8.449949 10.017568 8.351077 6.147269 4.315693 2.548282 9.369183 8.470294 0.000000 0.990850 9.742119 9.617163 2.685712 3.937625 9.023911 2.761247 3.490005 3.407474 4.229028 5.340079 5.711036 2.009587 5.059306 4.786836 4.457589 6.383741 6.999149 5.945790 7.622750 5.664504 6.525993 7.180562 3.704564 3.092114 4.004758 2.866081 2.344298 2.872350 4.819380 5.416947 5.492467 4.027498 7.297142 7.697742 5.824366 6.147930 7.511583 7.970271 0.000000 C17H17N3O3 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 0 294.2001999999998 AuxInfo=1/0/N:15,8,22,21,17,16,23,19,18,13,7,20,11,10,12,14,9,4,5,6,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NN2NCCC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s9;s10;s11;s1s7;s5s12;s8;s10;s11;s12;s14;s6s18;s16;s17s21;s19s20;s7;s8;s8;s4;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4008062 0.1428577 0.1144384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 12621 LenP2D= 39892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.26D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1046.06458617117 -1046.11450123130 -0.049915060128 -1040.02982893853 6.084672292766 -1046.10607657996 -6.076247641430 -1045.27224929634 0.833827283617 -1046.52202444242 -1.249775146073 -1046.53550006606 -0.013475623642 -1046.54538407040 -0.009884004343 -1046.54722916672 -0.001845096316 -1046.54736880210 -0.000139635385 -1046.54751833585 -0.000149533744 -1046.54753603213 -0.000017696280 -1046.54761169420 -0.000075662076 -1046.54761106046 0.000000633737 -1046.54761218876 -0.000001128300 -1046.54761231494 -0.000000126173 -1046.54761239214 -0.000000077197 -1046.54761242785 -0.000000035715 -1046.54761242856 -0.000000000709 -1046.54761242856 -0.000000000002 -1046.54761242860 -0.000000000040 -1046.54761243 21 1.041573347046e+03 -6.077315042353e+03 2.170160100290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134260. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.84D+03 3.62D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 9.00D+02 1.15D+01. 120 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.88D+00 1.46D-01. 120 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.70D-03 6.59D-03. 88 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.60D-07 6.41D-05. 21 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.72D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.01D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.971 -29.672 270.018 0.675 -7.310 109.638 861.678 -85.277 611.858 12.215 -26.838 166.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4150S 2018-04-15T12:04:50.000+02:00 -18.78817 -18.78759 -18.76552 -14.19923 -14.04783 -14.00545 -10.00545 -9.96780 -9.96460 -9.95222 -9.95211 -9.95165 -9.94738 -9.94279 -9.94273 -9.93709 -9.93645 -9.93591 -9.93386 -9.93145 -9.92295 -9.91197 -9.90028 -1.09589 -0.94017 -0.93425 -0.91416 -0.85572 -0.81096 -0.80422 -0.74564 -0.73719 -0.71903 -0.71126 -0.68698 -0.66651 -0.64536 -0.60496 -0.60269 -0.58640 -0.56550 -0.55967 -0.54762 -0.52375 -0.50143 -0.48902 -0.47639 -0.45719 -0.45669 -0.45450 -0.44980 -0.44789 -0.43023 -0.42264 -0.41425 -0.40817 -0.40726 -0.40191 -0.40034 -0.39415 -0.37752 -0.37393 -0.36147 -0.35393 -0.34946 -0.34241 -0.33362 -0.32965 -0.32517 -0.31536 -0.31288 -0.28624 -0.28110 -0.27790 -0.25693 -0.25345 -0.24682 -0.23278 -0.23179 -0.22721 -0.22313 -0.20418 -0.12882 -0.09157 -0.09048 -0.04490 -0.02687 0.01104 0.01837 0.03774 0.06361 0.06590 0.07880 0.08353 0.08789 0.10270 0.10502 0.10625 0.11758 0.12308 0.12732 0.13192 0.13480 0.13769 0.14324 0.14999 0.15100 0.15218 0.16054 0.17356 0.17826 0.17935 0.18444 0.18574 0.19089 0.19678 0.19982 0.20723 0.21403 0.22000 0.23036 0.23278 0.24598 0.25035 0.25526 0.25628 0.26138 0.26581 0.27353 0.27467 0.28269 0.28909 0.29246 0.29651 0.30361 0.30687 0.31586 0.31953 0.32871 0.33523 0.33854 0.34809 0.34941 0.35215 0.35389 0.35818 0.36194 0.36749 0.37372 0.37843 0.38069 0.38834 0.39130 0.39540 0.40092 0.40766 0.40938 0.42340 0.43765 0.44004 0.45081 0.45345 0.46584 0.47542 0.48495 0.49375 0.49632 0.50720 0.51127 0.53532 0.53646 0.55205 0.55292 0.57395 0.57868 0.58085 0.59010 0.59216 0.61228 0.62676 0.63660 0.64142 0.65697 0.66155 0.67965 0.68337 0.69807 0.70807 0.72370 0.73522 0.74441 0.77327 0.78597 0.80001 0.81570 0.82060 0.83384 0.84929 0.85879 0.86743 0.89859 0.91287 0.92444 0.93134 0.94277 0.95393 0.96869 0.98267 0.99009 0.99857 1.00619 1.02086 1.03897 1.04625 1.05865 1.06622 1.08111 1.08496 1.11292 1.13554 1.14357 1.15725 1.15884 1.17301 1.20046 1.21694 1.21991 1.24720 1.25265 1.28971 1.34236 1.35067 1.38489 1.40484 1.43548 1.48162 1.48691 1.56169 1.58171 1.67442 1.76374 22.23675 22.43590 22.46641 22.50047 22.54495 22.56792 22.58290 22.60027 22.61546 22.62373 22.64553 22.65242 22.68276 22.70836 22.73135 22.75704 22.78748 31.35838 31.51673 31.58624 41.46092 41.47464 41.56956 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 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.440069 -0.217149 -0.224435 -0.432054 -0.059314 0.014999 -0.016570 -0.417120 -0.024541 0.208821 0.322749 0.339649 -0.382588 -0.083219 -0.678987 -0.359378 -0.363982 -0.527684 -0.293224 0.377268 -0.262209 -0.246703 -0.408415 0.238162 0.218628 0.214982 0.312452 0.240851 0.215798 0.201307 0.221253 0.225375 0.198814 0.239037 0.275449 0.266260 0.237437 0.239470 0.288464 0.340420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N C C C C C C C C C C C C C C C C C -0.099650 -0.217149 -0.224435 -0.119602 -0.059314 0.014999 0.221591 0.016490 -0.024541 0.208821 0.322749 0.339649 0.074060 -0.083219 -0.031052 -0.160564 -0.124945 -0.252235 -0.026963 0.377268 -0.024771 -0.007233 -0.119951 0.00000 -2.84804806e+00 1.41524123e+00 4.16611485e-01 3.84970738e+02 -2.96721500e+01 2.70017739e+02 6.74915119e-01 -7.30962872e+00 1.09637988e+02 -8.7166 -0.0007 -0.0007 0.0005 3.5883 6.0536 18.6012 35.7470 49.6795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7327 35.7218 49.6626 60.4203 71.2772 76.6727 91.8387 98.8619 135.2840 142.1516 167.9040 188.1403 201.2168 245.7618 249.0737 259.8160 276.6122 294.4290 314.2099 351.5725 380.2929 396.0875 423.9898 432.3235 448.3347 468.3240 477.4520 512.5384 517.3108 568.3307 571.7892 608.2156 623.4854 655.1787 677.2795 680.9738 693.0386 716.2331 742.7898 751.6958 775.0594 778.4344 793.9964 826.4955 851.1798 858.2024 872.3513 890.0384 905.6410 932.3076 951.2593 954.0071 987.5761 996.1255 997.1853 1014.5983 1019.0780 1047.4990 1060.3427 1079.8725 1100.4276 1109.3535 1126.0527 1140.5646 1164.9652 1187.9242 1193.6665 1209.7987 1233.1478 1235.3467 1263.6944 1275.3225 1288.6267 1310.6382 1317.7312 1325.3213 1341.4251 1351.1173 1358.2136 1370.2671 1392.1752 1393.3784 1400.0086 1429.8718 1442.3826 1449.3438 1466.9343 1469.6329 1474.5849 1477.9567 1484.6866 1509.5057 1527.8969 1562.7857 1584.1166 1615.4418 1621.6162 2977.3134 2984.4377 2999.1685 3010.8970 3038.4264 3070.1626 3079.9618 3083.9124 3124.0110 3141.9569 3157.8637 3164.9386 3171.6984 3178.8154 3189.4297 3559.5937 3581.3073 4.8764 5.0387 5.7840 8.0461 4.5120 4.3551 3.9601 1.7572 4.2678 6.3801 6.7716 2.0652 1.7198 4.1057 2.0818 1.9481 3.7380 3.5145 5.6173 5.7063 2.4344 3.3106 2.9887 4.7779 3.5688 6.7142 1.4812 3.1914 6.9880 4.2930 5.0344 6.6092 6.6391 4.0376 4.0545 6.5722 5.4339 6.4365 2.8654 7.6267 1.6816 1.4447 2.5648 2.4800 5.7675 1.5460 1.8438 2.2164 5.1608 1.5657 2.1370 1.4013 1.5815 1.3448 1.3320 4.1648 2.7772 2.1940 2.2754 2.9822 2.4434 1.6090 1.5265 1.6895 2.6462 1.1299 1.3693 7.2270 1.4654 1.7127 1.6995 1.3136 1.8580 2.5368 1.6809 1.3045 1.3791 1.9453 7.6286 1.2592 6.2659 3.5281 1.2108 3.1663 3.2697 3.3562 1.1071 1.2743 1.7418 1.2271 1.0692 2.5161 3.8593 6.8802 8.0531 6.5739 6.4630 1.0365 1.0634 1.0646 1.0797 1.0989 1.0998 1.0996 1.1038 1.0868 1.0881 1.0939 1.0891 1.0993 1.0912 1.0968 1.0658 1.0765 0.0009 0.0038 0.0084 0.0173 0.0135 0.0151 0.0197 0.0101 0.0460 0.0760 0.1125 0.0431 0.0410 0.1461 0.0761 0.0775 0.1685 0.1795 0.3268 0.4156 0.2074 0.3060 0.3165 0.5261 0.4226 0.8676 0.1989 0.4939 1.1018 0.8170 0.9698 1.4405 1.5206 1.0212 1.0958 1.7956 1.5377 1.9454 0.9315 2.5391 0.5952 0.5158 0.9527 0.9981 2.4620 0.6709 0.8267 1.0345 2.4939 0.8018 1.1393 0.7514 0.9088 0.7862 0.7804 2.5260 1.6993 1.4184 1.5073 2.0489 1.7432 1.1666 1.1404 1.2949 2.1159 0.9395 1.1495 6.2321 1.3129 1.5399 1.5990 1.2588 1.8178 2.5674 1.7197 1.3500 1.4621 2.0923 8.2915 1.3930 7.1552 4.0358 1.3982 3.8142 4.0079 4.1537 1.4036 1.6216 2.2315 1.5792 1.3886 3.3779 5.3081 9.9003 11.9066 10.1078 10.0133 5.4136 5.5806 5.6423 5.7670 5.9775 6.1077 6.1457 6.1851 6.2490 6.3290 6.4271 6.4277 6.5154 6.4966 6.5735 7.9570 8.1347 0.8445 0.5878 0.0735 0.0062 2.6892 1.6095 2.4243 0.0860 1.7647 1.3248 8.3980 4.1478 8.6636 1.5632 66.7453 95.2145 21.1335 11.7203 8.1728 0.7437 4.0111 4.7234 11.5110 0.8392 1.3284 3.3321 13.6675 0.6699 6.0406 5.2247 7.8000 3.6762 4.1818 2.1208 22.0253 8.3302 44.7927 4.0794 12.7371 7.5564 46.4380 12.8982 0.9356 4.2341 15.4012 31.5250 11.7423 28.2833 4.0444 18.5923 15.5262 4.5129 73.2031 0.0795 0.5719 2.5649 35.0561 17.8493 9.9977 31.9801 5.0863 10.6930 14.1957 1.1247 14.2448 12.8721 24.5089 905.3381 4.8989 5.2853 23.6742 1.0712 7.6040 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