Gaussian 09 GINC-KIMIK2028 CBGUSER 000274463 EM64L-G09RevD.01 10-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 201.5687999999999 0 1 AuxInfo=1/0/N:12,11,10,13,7,8,6,9,14,1,5,3,4,2/CRV:9.3,14.1/rA:30ClO1NNNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;s1s6s7;s7s8;s6;s7s11;s3s8;s2s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16114.inp" -scrdir="/scratch/" chk=000274463.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 000274463 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 35 16 14 14 14 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 34.9688527 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 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 9 14 4 13 27 14 28 14 29 30 8 9 11 15 9 10 12 16 10 13 17 18 19 20 12 21 22 23 24 25 26 1.7825 1.2231 1.4201 1.5047 1.0377 1.4431 1.0349 1.3938 1.0103 1.0105 1.565 1.5525 1.5527 1.0966 1.5539 1.5549 1.5531 1.096 1.5628 1.5355 1.1117 1.1032 1.0996 1.1001 1.5537 1.1026 1.0986 1.0986 1.1023 1.1142 1.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 3 3 14 14 14 29 8 8 8 9 9 11 9 9 9 10 10 12 6 6 6 10 10 13 1 1 1 6 6 7 7 7 7 8 8 19 6 6 6 12 12 21 7 7 7 11 11 23 3 3 3 8 8 25 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 13 27 27 14 28 28 29 30 30 9 11 15 11 15 15 10 12 16 12 16 16 10 13 17 13 17 17 6 7 18 7 18 18 8 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 4 5 5 113.1988 106.8575 110.0535 116.9231 117.4393 112.3772 117.6012 120.8069 116.302 100.7557 107.5373 114.4558 101.9841 115.9637 114.5358 100.0474 102.0804 115.9888 108.4506 114.5194 114.173 103.0379 112.9901 109.7399 111.8126 109.7612 109.3393 112.2719 112.2123 107.0302 94.6187 115.2461 115.3113 103.6464 111.7115 111.133 111.4607 112.5773 106.4376 103.5507 110.8833 112.2867 111.3291 112.2397 106.6535 103.6203 112.0411 110.9458 112.1846 111.3066 106.8346 109.5485 107.2741 113.2074 110.6346 109.6981 106.4143 117.9508 122.7137 119.3177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 27 27 4 4 4 27 27 27 3 3 28 28 29 29 30 30 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 10 10 10 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 10 10 10 16 16 16 6 6 6 13 13 13 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 28 14 28 8 25 26 8 25 26 2 5 2 5 2 4 2 4 10 13 17 10 13 17 10 13 17 1 7 18 1 7 18 1 7 18 12 21 22 12 21 22 12 21 22 1 6 18 1 6 18 1 6 18 8 19 20 8 19 20 8 19 20 11 23 24 11 23 24 11 23 24 7 19 20 7 19 20 7 19 20 3 25 26 3 25 26 3 25 26 7 23 24 7 23 24 7 23 24 95.4994 -42.6413 -143.19 78.6692 169.2115 -70.6532 46.4317 49.7192 169.8545 -73.0606 -163.0598 18.4373 -22.8858 158.6113 -16.4986 161.9296 -169.8654 8.5628 -34.199 86.6354 -151.0587 72.1619 -167.0037 -44.6978 -159.3649 -38.5305 83.7754 172.6842 56.3929 -64.4255 61.9599 -54.3313 -175.1497 -63.177 -179.4682 59.7134 -70.6386 169.863 50.6623 34.8567 -84.6417 156.1576 160.934 41.4356 -77.765 -173.8282 -57.4877 63.279 -62.3212 54.0193 174.786 62.4438 178.7843 -60.449 37.2843 157.4108 -83.8745 -69.1655 50.961 169.6757 162.0309 -77.8426 40.872 -34.0296 -155.1775 85.5132 71.01 -50.1378 -169.4472 -159.9921 78.86 -40.4493 -1.9198 -122.2167 118.2622 -123.5546 116.1485 -3.3725 114.9249 -5.3721 -124.8931 64.5945 -53.4667 -170.5662 -179.6989 62.2399 -54.8596 -57.9352 -175.9964 66.9041 -0.4765 120.5747 -119.7721 118.7158 -120.2329 -0.5797 -121.8091 -0.7578 118.8953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6647 LenP2D= 22057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.37D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00298 0.00318 0.00428 0.00651 0.00977 0.01110 0.01676 0.01816 0.02117 0.02347 0.02526 0.02720 0.02869 0.03168 0.03959 0.04003 0.04190 0.04263 0.04310 0.04679 0.05014 0.05123 0.05161 0.05342 0.05430 0.05536 0.05633 0.06160 0.06743 0.06799 0.06814 0.06877 0.07592 0.08009 0.09010 0.09040 0.09564 0.10146 0.10313 0.11300 0.12548 0.12800 0.13227 0.15233 0.15848 0.16255 0.16929 0.21366 0.21867 0.22643 0.23092 0.23439 0.23845 0.24230 0.24647 0.25301 0.25549 0.26959 0.27121 0.27985 0.28998 0.30968 0.32124 0.32228 0.32415 0.32457 0.33373 0.33416 0.33473 0.33703 0.33752 0.33836 0.34002 0.34095 0.34233 0.39918 0.41610 0.42383 0.43149 0.45974 0.46537 0.48074 0.89564 RFO step: Lambda=-3.16960501D-07. 1 2 3 0.00105441 0.00000101 0.00000000 0.00000217 0.00000210 0.00000210 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 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 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 3.57645 2.39423 2.67752 2.81534 1.94934 2.66517 1.94053 2.61309 1.91830 1.92691 2.96337 2.92546 2.94197 2.07851 2.92381 2.95012 2.94319 2.07972 2.99239 2.91233 2.09614 2.07891 2.08546 2.09172 2.97682 2.08398 2.08780 2.08718 2.08418 2.08984 2.11041 2.00008 1.93854 1.96130 2.12528 2.11718 2.01217 2.06445 2.08387 2.13473 1.74693 1.88494 1.98572 1.78347 2.02754 2.00700 1.72869 1.79086 2.02159 1.89721 1.99429 2.00209 1.79318 2.00153 1.90046 1.95359 1.92420 1.88904 1.98131 1.98622 1.81162 1.67109 2.01672 2.00554 1.80709 1.94616 1.93571 1.96531 1.93330 1.87711 1.80475 1.93142 1.94297 1.93389 1.96770 1.88339 1.80360 1.93897 1.93277 1.96845 1.93625 1.88403 1.93460 1.87455 1.95024 1.93803 1.89996 1.86557 2.10576 2.18347 1.99391 1.88860 -0.98649 -2.14867 1.25943 3.11354 -1.04971 0.99096 0.87908 2.99902 -1.24350 -3.01414 0.13740 -0.12406 3.02748 -0.00826 3.12287 -3.13268 -0.00155 -0.59153 1.53239 -2.63178 1.26644 -2.89282 -0.77380 -2.76626 -0.64234 1.47667 3.07983 1.00133 -1.11315 1.14127 -0.93723 -3.05170 -1.05776 -3.13626 1.03245 -1.23079 2.98085 0.88642 0.60163 -1.46992 2.71884 2.81401 0.74246 -1.35197 -3.09577 -1.02116 1.10196 -1.14776 0.92685 3.04996 1.04692 3.12153 -1.03854 0.65551 2.77294 -1.41874 -1.20665 0.91078 3.00228 2.81550 -1.35025 0.74126 -0.57158 -2.68695 1.50273 1.24759 -0.86777 -2.96128 -2.77888 1.38894 -0.70457 -0.03963 -2.14413 2.03628 -2.19583 1.98286 -0.11992 1.98362 -0.12087 -2.22365 1.14906 -0.93312 -2.98230 -3.10026 1.10075 -0.94843 -0.97619 -3.05837 1.17564 -0.01862 2.07668 -2.09053 2.05121 -2.13667 -0.02070 -2.11906 -0.02375 2.09222 -0.00004 0.00036 0.00001 -0.00003 -0.00003 -0.00008 -0.00003 -0.00007 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00009 0.00009 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00003 0.00008 -0.00005 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0.00059 0.00068 0.00079 0.00027 0.00036 0.00046 -0.00137 -0.00141 -0.00154 -0.00158 -0.00147 -0.00143 0.00028 0.00032 0.00038 0.00048 0.00041 0.00019 0.00029 0.00022 0.00029 0.00038 0.00031 -0.00024 -0.00035 -0.00008 -0.00036 -0.00047 -0.00020 -0.00005 -0.00016 0.00011 0.00018 0.00026 0.00014 0.00035 0.00042 0.00031 0.00002 0.00010 -0.00001 0.00015 0.00016 -0.00009 0.00034 0.00035 0.00010 0.00008 0.00009 -0.00016 0.00012 0.00009 0.00030 0.00025 0.00022 0.00043 0.00015 0.00012 0.00033 -0.00003 -0.00011 -0.00022 0.00009 0.00001 -0.00011 0.00023 0.00015 0.00003 -0.00031 -0.00039 -0.00039 -0.00057 -0.00065 -0.00065 -0.00031 -0.00039 -0.00039 0.00019 0.00031 0.00011 0.00033 0.00046 0.00025 0.00016 0.00028 0.00008 -0.00020 -0.00012 -0.00001 -0.00022 -0.00014 -0.00003 -0.00011 -0.00002 0.00008 3.57620 2.39467 2.67760 2.81535 1.94925 2.66501 1.94043 2.61295 1.91819 1.92698 2.96333 2.92545 2.94192 2.07852 2.92379 2.95009 2.94318 2.07975 2.99249 2.91224 2.09618 2.07894 2.08542 2.09172 2.97702 2.08399 2.08777 2.08712 2.08420 2.08982 2.11041 2.00005 1.93855 1.96168 2.12522 2.11701 2.01237 2.06447 2.08327 2.13528 1.74715 1.88506 1.98577 1.78319 2.02747 2.00696 1.72882 1.79064 2.02155 1.89741 1.99430 2.00203 1.79319 2.00176 1.90046 1.95356 1.92417 1.88886 1.98127 1.98631 1.81186 1.67113 2.01655 2.00535 1.80706 1.94627 1.93571 1.96525 1.93316 1.87722 1.80473 1.93143 1.94290 1.93383 1.96771 1.88351 1.80357 1.93903 1.93267 1.96851 1.93613 1.88415 1.93456 1.87438 1.95027 1.93821 1.89981 1.86573 2.10556 2.18352 1.99405 1.88686 -0.98810 -2.14990 1.25833 3.11414 -1.04902 0.99175 0.87935 2.99937 -1.24304 -3.01551 0.13600 -0.12560 3.02590 -0.00973 3.12144 -3.13240 -0.00123 -0.59115 1.53286 -2.63137 1.26663 -2.89253 -0.77359 -2.76598 -0.64196 1.47699 3.07959 1.00098 -1.11323 1.14091 -0.93770 -3.05190 -1.05781 -3.13642 1.03256 -1.23061 2.98111 0.88656 0.60197 -1.46949 2.71914 2.81403 0.74256 -1.35198 -3.09562 -1.02099 1.10187 -1.14742 0.92720 3.05006 1.04699 3.12162 -1.03871 0.65563 2.77303 -1.41844 -1.20640 0.91100 3.00272 2.81565 -1.35013 0.74159 -0.57161 -2.68705 1.50251 1.24768 -0.86777 -2.96139 -2.77866 1.38908 -0.70454 -0.03994 -2.14452 2.03589 -2.19640 1.98221 -0.12057 1.98331 -0.12127 -2.22404 1.14925 -0.93281 -2.98219 -3.09993 1.10120 -0.94818 -0.97603 -3.05809 1.17571 -0.01882 2.07657 -2.09054 2.05099 -2.13681 -0.02073 -2.11916 -0.02377 2.09230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000032 0.005994 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.140868e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 9 14 4 13 27 14 28 14 29 30 8 9 11 15 9 10 12 16 10 13 17 18 19 20 12 21 22 23 24 25 26 1.8926 1.267 1.4169 1.4898 1.0315 1.4103 1.0269 1.3828 1.0151 1.0197 1.5681 1.5481 1.5568 1.0999 1.5472 1.5611 1.5575 1.1005 1.5835 1.5411 1.1092 1.1001 1.1036 1.1069 1.5753 1.1028 1.1048 1.1045 1.1029 1.1059 1.1168 -DE/DX = 0.0|-DE/DX = 0.0004|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 13 3 3 14 14 14 29 8 8 8 9 9 11 9 9 9 10 10 12 6 6 6 10 10 13 1 1 1 6 6 7 7 7 7 8 8 19 6 6 6 12 12 21 7 7 7 11 11 23 3 3 3 8 8 25 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 13 27 27 14 28 28 29 30 30 9 11 15 11 15 15 10 12 16 12 16 16 10 13 17 13 17 17 6 7 18 7 18 18 8 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 4 5 5 114.5963 111.0702 112.374 121.7697 121.3053 115.2887 118.284 119.3971 122.3112 100.0915 107.9991 113.7731 102.1854 116.1692 114.9925 99.0469 102.6085 115.8288 108.7023 114.2646 114.7112 102.7419 114.6794 108.8883 111.9325 110.2486 108.2338 113.5206 113.8021 103.7983 95.7465 115.5498 114.9087 103.5388 111.5069 110.9082 112.6038 110.7698 107.5505 103.4043 110.662 111.3237 110.8037 112.7411 107.9102 103.3389 111.095 110.7397 112.7839 110.9388 107.947 110.8441 107.4039 111.7404 111.0408 108.8598 106.8894 120.6512 125.1034 114.2427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 27 27 4 4 4 27 27 27 3 3 28 28 29 29 30 30 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 10 10 10 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 10 10 10 16 16 16 6 6 6 13 13 13 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 21 21 21 22 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 28 14 28 8 25 26 8 25 26 2 5 2 5 2 4 2 4 10 13 17 10 13 17 10 13 17 1 7 18 1 7 18 1 7 18 12 21 22 12 21 22 12 21 22 1 6 18 1 6 18 1 6 18 8 19 20 8 19 20 8 19 20 11 23 24 11 23 24 11 23 24 7 19 20 7 19 20 7 19 20 3 25 26 3 25 26 3 25 26 7 23 24 7 23 24 7 23 108.2087 -56.5216 -123.1098 72.16 178.3928 -60.1438 56.778 50.3677 171.8311 -71.2471 -172.6974 7.8726 -7.108 173.462 -0.4732 178.9274 -179.4893 -0.0887 -33.8924 87.7993 -150.79 72.5619 -165.7464 -44.3357 -158.4952 -36.8035 84.6072 176.4611 57.3719 -63.7786 65.3901 -53.6991 -174.8496 -60.6051 -179.6942 59.1552 -70.5189 170.7903 50.7883 34.4708 -84.2201 155.7779 161.2306 42.5398 -77.4622 -177.3745 -58.5081 63.1374 -65.762 53.1045 174.75 59.9839 178.8503 -59.5042 37.5578 158.8776 -81.2878 -69.1362 52.1836 172.0182 161.3165 -77.3637 42.4708 -32.7492 -153.9506 86.1003 71.4818 -49.7196 -169.6687 -159.2184 79.5802 -40.3688 -2.2708 -122.8495 116.6703 -125.8118 113.6094 -6.8707 113.6532 -6.9256 -127.4057 65.8363 -53.4637 -170.8729 -177.6319 63.0682 -54.3411 -55.9318 -175.2318 67.359 -1.067 118.9853 -119.7786 117.5256 -122.4221 -1.186 -121.413 -1.3607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.5687999999999 AuxInfo=1/0/N:12,11,10,13,7,8,6,9,14,1,5,3,4,2/CRV:9.3,14.1/rA:30ClO1NNNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;s1s6s7;s7s8;s6;s7s11;s3s8;s2s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.782438 0.000000 5.440482 3.529855 0.000000 6.606699 2.287580 1.420060 0.000000 5.946439 2.298138 2.797392 2.448453 0.000000 2.772212 6.168500 3.058942 4.423016 4.646359 0.000000 2.772371 7.558739 4.741274 5.961006 6.347481 2.283332 0.000000 4.057959 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74380 1.22407 0.97391 1.01119 1.07931 0.92752 1.80020 1.78688 1.80189 0.22764 0.22850 0.22748 0.88972 0.72302 0.91150 0.90934 0.61276 0.94169 1.13242 0.85930 0.96869 0.82545 1.07215 1.28401 1.06355 0.28181 0.44315 0.32982 1.15952 0.83078 0.84805 0.80803 0.82781 1.21076 0.94656 0.06631 0.43208 0.16921 1.15934 0.83101 0.83990 0.72602 0.93594 0.96464 1.14490 0.16269 0.21115 0.37091 1.15912 0.83134 0.82926 0.70530 1.06415 0.95692 1.12648 0.30605 0.19768 0.42013 1.17437 0.81404 0.72485 0.57504 0.90595 0.84835 0.85088 0.13970 0.05925 0.04005 1.17437 0.81410 0.72678 0.55861 0.87057 0.83297 0.89878 0.08451 0.01341 0.11658 1.17434 0.81407 0.72275 0.57464 0.85757 0.87567 0.88041 0.00609 0.06400 0.09237 1.17445 0.81392 0.72280 0.73742 0.89501 0.75795 0.92266 0.20884 0.04623 0.23540 1.17429 0.81417 0.72242 0.64940 0.87270 0.89024 0.89961 0.13436 0.15718 0.21887 1.17429 0.81422 0.72223 0.63369 0.84045 0.93055 0.88993 0.07647 0.28080 0.14984 1.17429 0.81424 0.72272 0.62911 0.89191 0.93132 0.83695 0.15701 0.25155 0.07106 1.17437 0.81409 0.73226 0.66625 0.82689 0.93706 0.85466 0.07617 0.27385 0.13187 1.17452 0.81447 0.79873 0.15199 0.83853 0.84799 0.80300 0.09559 0.12816 0.13379 0.51758 0.20733 0.51939 0.22081 0.51685 0.27261 0.51480 0.17975 0.51722 0.27053 0.51751 0.24104 0.51459 0.22357 0.51862 0.26849 0.51826 0.27036 0.51483 0.22296 0.51252 0.25258 0.51450 0.27286 0.50278 0.22304 0.49143 0.21640 0.49416 0.17693 0.49172 0.18129 3.5920 1.9892 1.7911 4.4797 -117.1922 -87.7504 -92.3354 12.1161 -10.0089 -0.2691 -18.0995 11.3422 6.7573 12.1161 -10.0089 -0.2691 131.4398 23.8568 30.3002 -37.5547 -35.5017 61.6057 14.0870 1.7160 11.8496 -2.9146 -4702.6602 -1026.9806 -463.1666 546.8172 -470.2747 313.3235 16.5810 -230.5792 33.1751 -769.3045 -819.6229 -244.8640 26.6168 -50.3026 100.3464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.5687999999999 AuxInfo=1/0/N:12,11,10,13,7,8,6,9,14,1,5,3,4,2/CRV:9.3,14.1/rA:30ClO1NNNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;s1s6s7;s7s8;s6;s7s11;s3s8;s2s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.915412 0.000000 5.594752 3.618889 0.000000 6.648414 2.327281 1.416884 0.000000 5.993873 2.352077 2.729955 2.345787 0.000000 2.883909 6.282436 3.126635 4.442233 4.561045 0.000000 2.887774 7.811663 4.796633 5.990265 6.415290 2.295669 0.000000 4.170122 5.896077 2.495717 3.788109 4.703944 1.568146 2.470240 0.000000 1.892576 6.797611 4.102761 5.221165 5.172985 1.548089 1.547211 2.388808 0.000000 4.152670 7.021983 3.908075 5.033333 5.992019 2.462102 1.561137 1.583506 2.364449 0.000000 3.170967 7.720382 4.381852 5.774172 5.930926 1.556822 2.457486 2.528148 2.416135 2.993292 0.000000 3.189891 8.622546 5.311813 6.659405 7.010706 2.458088 1.557470 2.973150 2.423139 2.534193 1.575266 0.000000 4.958399 4.494130 1.489812 2.446283 3.718747 2.617699 3.641452 1.541137 3.207001 2.589526 3.927227 4.445058 0.000000 6.825269 1.266973 2.469996 1.410349 1.382789 5.063337 6.719769 4.762227 5.687579 5.990777 6.476069 7.436090 3.466067 0.000000 3.174861 5.656057 2.781107 4.002222 3.709934 1.099899 3.342356 2.249323 2.260145 3.444546 2.253975 3.454138 2.786768 4.409333 0.000000 3.170249 8.534209 5.728163 6.829156 7.229682 3.341364 1.100542 3.462243 2.255835 2.249543 3.447225 2.251668 4.466439 7.510810 4.337563 0.000000 4.974933 6.286374 2.693207 4.022796 5.169154 2.194463 3.177464 1.109230 3.324177 2.225690 2.621200 3.226672 2.162237 5.148433 2.745160 4.191205 0.000000 2.405253 6.175626 3.950912 4.836109 4.746861 2.252971 2.244519 2.700432 1.100110 2.659312 3.440552 3.442528 2.978540 5.175515 2.691315 2.678424 3.780791 0.000000 5.019373 7.781380 4.541124 5.671897 6.868463 3.256858 2.217715 2.251381 3.345956 1.103577 3.381799 2.729461 3.304821 6.768464 4.260195 2.730716 2.394904 3.747850 0.000000 4.568627 6.743930 4.061447 4.941998 5.994455 3.197321 2.212625 2.230653 2.786174 1.106890 4.000495 3.506634 2.586111 5.846783 4.043149 2.519097 3.005315 2.639097 1.783196 0.000000 2.927867 8.168563 5.041135 6.389643 6.169548 2.202600 3.196067 3.497792 2.864484 3.999866 1.102793 2.220721 4.764865 6.913896 2.520704 4.053032 3.629107 3.894201 4.445286 4.948406 0.000000 4.265526 7.859112 4.360404 5.774147 6.178832 2.212517 3.243757 2.704014 3.378214 3.368187 1.104818 2.246695 4.091421 6.612693 2.734936 4.254054 2.321718 4.321175 3.489452 4.433356 1.784978 0.000000 4.286640 9.176092 5.721284 7.076299 7.716015 3.226911 2.209945 3.311604 3.375495 2.703323 2.246975 1.104487 4.820811 8.004797 4.240407 2.742497 3.277645 4.310183 2.431044 3.710435 2.993286 2.430193 0.000000 2.978712 9.435847 6.246079 7.579680 7.693112 3.214707 2.204242 3.994156 2.890771 3.499576 2.222525 1.102901 5.412532 8.245886 4.086196 2.508198 4.299275 3.915003 3.714528 4.360942 2.361182 2.981287 1.785215 0.000000 4.574087 4.265909 2.104314 2.688761 3.471182 2.840417 3.646065 2.195888 2.947731 2.872062 4.317125 4.711022 1.105893 3.325390 2.939155 4.310407 3.092733 2.362295 3.792627 2.581363 5.036619 4.724196 5.253960 5.552941 0.000000 5.861774 4.757080 2.167784 2.736334 4.495134 3.557897 4.127380 2.176009 4.023588 2.771762 4.701053 5.000543 1.116782 3.929505 3.862966 4.826932 2.535459 3.746360 3.222780 2.524627 5.641754 4.749447 5.178180 6.022561 1.785447 0.000000 6.084436 4.261371 1.031545 2.030407 3.425511 3.369828 5.107480 2.672201 4.596988 4.159470 4.329253 5.362864 2.110355 3.166630 3.068743 6.109830 2.428321 4.652682 4.586973 4.497741 5.011429 4.049314 5.628664 6.338539 2.985757 2.573318 0.000000 7.408653 2.503256 2.138702 1.026882 3.258644 5.148650 6.448239 4.236217 5.855052 5.309424 6.445464 7.195710 2.810921 2.069034 4.857034 7.225206 4.400724 5.418713 5.832416 5.086906 7.160634 6.388499 7.504182 8.169549 3.101667 2.678352 2.562678 0.000000 6.381798 2.596305 3.743583 3.274029 1.015119 5.321413 7.150088 5.618813 5.806436 6.853702 6.666609 7.754369 4.669772 2.067083 4.414140 7.912866 6.129041 5.329571 7.775735 6.824419 6.784321 6.980557 8.527974 8.351466 4.298463 5.449336 4.421382 4.105995 0.000000 5.209065 3.244556 2.304208 2.494293 1.019675 3.657393 5.651637 3.976704 4.404691 5.330939 4.963081 6.114100 3.262934 2.082321 2.738945 6.527542 4.419315 4.148519 6.199746 5.488484 5.167636 5.214563 6.834086 6.779285 3.138114 4.197044 2.927895 3.510242 1.782345 0.000000 1.0773701 0.2838714 0.2491013 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6625 LenP2D= 21931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.40D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1050.90845454318 -1050.85102143815 0.057433105036 -1051.13051478173 -0.279493343585 -1051.08445815963 0.046056622103 -1051.19751834724 -0.113060187606 -1051.22294820395 -0.025429856716 -1051.22334829439 -0.000400090439 -1051.22338446765 -0.000036173259 -1051.22369550467 -0.000311037024 -1051.22369542202 0.000000082656 -1051.22369595353 -0.000000531511 -1051.22369602353 -0.000000069997 -1051.22369607548 -0.000000051951 -1051.22369607793 -0.000000002450 -1051.22369607794 -0.000000000018 -1051.22369607797 -0.000000000021 -1051.22369608 16 1.047444804122e+03 -4.557362321034e+03 1.415712657421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41322093e+00 7.82617885e-01 7.04678292e-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 17 8 7 7 7 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 0.010944354 -0.040094436 0.004162203 -0.049899666 0.011534011 -0.037574943 0.010580018 0.013942035 0.004329740 -0.003290328 -0.024723536 -0.007624536 0.006794524 0.010731501 0.010098473 -0.000195904 0.004033567 0.000968247 -0.001666327 0.003312422 -0.000845480 -0.005132579 -0.002138545 0.000944784 -0.007294716 0.030062014 -0.003643053 0.007481587 0.001750067 -0.001265045 -0.002972349 -0.004463143 0.006357731 0.007863506 -0.001374279 -0.001929152 -0.002211354 -0.009836967 0.002877884 0.032442406 0.000456900 0.027187943 -0.002429151 -0.000069117 0.000076842 0.001458043 -0.000914141 -0.002897116 -0.002289135 -0.001828432 -0.000720729 0.001555209 0.002086827 0.001441969 0.003065609 0.001777041 0.000243011 -0.003557236 -0.000954140 -0.003509127 0.000078228 -0.000873725 -0.000552794 -0.002711045 0.003707497 0.001598860 0.001213401 0.004169885 -0.001673364 -0.000063481 -0.000971607 -0.000367412 0.000215553 0.003250235 0.003143753 -0.002474822 0.003805016 0.001200708 0.002974337 -0.005156775 -0.000426527 -0.003993706 -0.002412007 0.001181981 -0.006473180 -0.002035932 -0.007190967 0.009988204 0.003227765 0.004406116 0.049899666 0.010868317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.23804759840 -1051.23807339384 -0.000025795448 -1051.23807289163 0.000000502212 -1051.23807351959 -0.000000627957 -1051.23807352908 -0.000000009486 -1051.23807353273 -0.000000003655 -1051.23807353285 -0.000000000115 -1051.23807353284 0.000000000001 -1051.23807353 8 1.047029038519e+03 -4.533282953720e+03 1.403890404562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.77058 -0.26591 -0.46590 0.12703 0.42266 -0.10912 0.07790 0.21627 -0.07068 0.28050 0.37494 0.14060 -0.04415 0.66480 0.48703 0.19155 -0.16817 0.00770 -0.28887 -0.00414 0.13717 0.00358 0.07740 0.01200 0.26094 -0.06578 0.12801 -0.19278 -0.28724 0.23791 0.12793 0.04402 0.06565 -0.58970 -0.15601 0.16115 -0.70853 0.27951 -0.35385 -0.21742 -0.08935 0.08843 0.44605 0.40851 0.75261 0.01861 0.75250 -0.68969 -0.74510 -1.39843 0.80658 -0.37458 -0.11969 0.29725 -0.79727 1.33211 -0.01627 -0.08269 0.70929 0.35542 -0.25011 0.16934 0.83193 -0.43845 -0.26061 -0.70328 -0.03092 -0.27822 -0.60064 0.63730 -0.41886 -0.51975 1.27287 -0.06889 -0.32479 -0.53314 -0.41434 0.14359 0.03811 0.12610 -0.00649 0.00635 -0.01056 -0.00259 -0.00650 0.01618 -0.00143 -0.02234 -0.01116 -0.01789 0.00983 0.00579 0.05483 -0.04449 -0.04620 0.00157 0.01703 -0.00028 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22404 0.97416 1.01153 1.08034 0.92998 1.80063 1.78480 1.80219 0.22798 0.22914 0.22780 0.89069 0.69024 0.91111 0.94572 0.63105 0.97230 1.13251 0.85923 0.97167 0.84389 1.04204 1.27344 1.06931 0.28233 0.46214 0.36615 1.15939 0.83098 0.83567 0.78209 0.83069 1.23451 0.95024 0.06922 0.44176 0.17613 1.15916 0.83126 0.82446 0.69204 0.93402 0.99171 1.16726 0.14129 0.23100 0.39226 1.15908 0.83141 0.82415 0.70153 1.04753 0.96928 1.13968 0.28411 0.20930 0.44841 1.17437 0.81404 0.72604 0.57791 0.90526 0.84946 0.84897 0.15369 0.06236 0.02727 1.17438 0.81411 0.72764 0.56375 0.87309 0.83018 0.89762 0.08804 0.01187 0.11604 1.17435 0.81407 0.72267 0.57986 0.85260 0.86999 0.88202 0.01236 0.05542 0.09268 1.17457 0.81388 0.72597 0.74745 0.88820 0.70837 0.92458 0.18293 0.06812 0.21584 1.17432 0.81418 0.72203 0.65950 0.86482 0.88543 0.89739 0.13226 0.15898 0.21933 1.17432 0.81422 0.72282 0.63985 0.83375 0.92980 0.88464 0.07974 0.26917 0.14565 1.17432 0.81425 0.72315 0.63636 0.88643 0.92927 0.83235 0.15605 0.23289 0.07424 1.17437 0.81412 0.73313 0.65374 0.81747 0.93945 0.86341 0.06072 0.27047 0.13078 1.17455 0.81456 0.79891 0.12410 0.84379 0.84054 0.79456 0.08154 0.14355 0.13788 0.51628 0.22107 0.51670 0.22484 0.51756 0.27350 0.51551 0.19075 0.51492 0.26969 0.51466 0.24886 0.51398 0.22863 0.51585 0.27610 0.51568 0.27845 0.51426 0.22972 0.51498 0.25127 0.51318 0.27454 0.50167 0.22111 0.48997 0.20325 0.48971 0.17750 0.48250 0.17829 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 Cl O N N N 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 -0.077539 -0.302702 -0.310683 -0.364470 -0.614479 -0.139367 -0.096720 -0.056031 -0.449905 -0.528240 -0.493966 -0.459307 -0.457639 0.246020 0.262648 0.258463 0.208944 0.293735 0.215391 0.236481 0.257392 0.208050 0.205868 0.256019 0.233757 0.212276 0.277224 0.306775 0.332786 0.339217 0.00000 1.70324856e+00 1.13508617e+00 7.24484375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3292 2.8851 1.8415 5.5188 -123.8082 -87.8863 -91.5474 9.6374 -9.9149 -0.6446 -22.7276 13.1944 9.5332 9.6374 -9.9149 -0.6446 183.8782 34.1685 32.8626 -42.7012 -15.3150 65.0701 12.3488 5.5696 14.2768 -3.2863 -5120.2165 -1075.6013 -453.1886 481.9501 -467.7519 315.2147 9.2199 -198.3723 28.0197 -781.5795 -827.9968 -251.4390 14.3953 -39.0628 95.4409 0 -1051.2380735 9.213E-9 7.437E-5 -16.8973888,9.8096788,7.08771,7.1651681,-7.37152,-0.4792384 C01 [X(C9H16Cl1N3O1)] 1.7032486 1.1350862 0.7244844 @ -0.000014316 0.000037272 0.000010841 -0.000308991 0.000080025 -0.000162767 0.000057937 0.000048513 0.000072813 -0.000115763 -0.000014470 -0.000073165 -0.000081364 -0.000106136 -0.000021981 0.000001388 0.000047205 -0.000019633 -0.000037611 0.000015422 -0.000006813 -0.000063034 -0.000042066 0.000004271 0.000053654 -0.000054268 0.000063641 0.000057316 0.000021767 -0.000043784 -0.000036150 -0.000028274 0.000026472 0.000056267 0.000026567 -0.000029039 0.000004591 -0.000018146 -0.000027127 0.000435720 -0.000085317 0.000256304 0.000001646 -0.000007512 0.000000505 0.000002526 -0.000009367 -0.000004643 -0.000001524 0.000013820 0.000004269 -0.000012576 0.000011581 -0.000004142 -0.000017025 -0.000011777 -0.000004892 -0.000015549 -0.000019137 -0.000001771 0.000010376 -0.000005466 -0.000009840 0.000002633 0.000003301 -0.000021476 -0.000010924 -0.000015044 -0.000011609 -0.000008199 -0.000018164 -0.000006549 -0.000026424 -0.000009625 0.000011849 0.000012997 0.000005532 0.000011107 -0.000023371 -0.000005544 -0.000024245 0.000033596 -0.000015678 0.000019699 -0.000006454 0.000068409 0.000004817 0.000048631 0.000086573 -0.000013109 201.5687999999999 AuxInfo=1/0/N:12,11,10,13,7,8,6,9,14,1,5,3,4,2/CRV:9.3,14.1/rA:30ClO1NNNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;s1s6s7;s7s8;s6;s7s11;s3s8;s2s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000274463 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.5687999999999 0 1 AuxInfo=1/0/N:12,11,10,13,7,8,6,9,14,1,5,3,4,2/CRV:9.3,14.1/rA:30ClO1NNNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;s1s6s7;s7s8;s6;s7s11;s3s8;s2s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16695.inp" -scrdir="/scratch/" chk=000274463-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 000274463 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 35 16 14 14 14 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 34.9688527 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 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000417 0.000115 0.051988 0.018096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.488629e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.1254533221 180 412 180 58 58 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 30 30 30 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 0 201.5687999999999 AuxInfo=1/0/N:12,11,10,13,7,8,6,9,14,1,5,3,4,2/CRV:9.3,14.1/rA:30ClO1NNNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;s1s6s7;s7s8;s6;s7s11;s3s8;s2s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.915413 0.000000 5.594752 3.618889 0.000000 6.648414 2.327282 1.416883 0.000000 5.993873 2.352077 2.729955 2.345787 0.000000 2.883908 6.282436 3.126635 4.442233 4.561045 0.000000 2.887774 7.811664 4.796633 5.990265 6.415291 2.295670 0.000000 4.170121 5.896078 2.495718 3.788109 4.703944 1.568147 2.470240 0.000000 1.892576 6.797612 4.102761 5.221166 5.172986 1.548090 1.547211 2.388808 0.000000 4.152669 7.021984 3.908076 5.033333 5.992019 2.462103 1.561137 1.583506 2.364448 0.000000 3.170967 7.720382 4.381852 5.774172 5.930926 1.556822 2.457487 2.528147 2.416135 2.993292 0.000000 3.189890 8.622546 5.311813 6.659405 7.010706 2.458089 1.557469 2.973149 2.423138 2.534193 1.575267 0.000000 4.958399 4.494130 1.489812 2.446282 3.718747 2.617700 3.641453 1.541138 3.207001 2.589526 3.927227 4.445058 0.000000 6.825269 1.266974 2.469995 1.410349 1.382788 5.063337 6.719769 4.762227 5.687579 5.990777 6.476068 7.436089 3.466066 0.000000 3.174861 5.656058 2.781108 4.002223 3.709935 1.099898 3.342356 2.249322 2.260145 3.444545 2.253974 3.454137 2.786768 4.409333 0.000000 3.170249 8.534209 5.728163 6.829156 7.229682 3.341364 1.100541 3.462242 2.255835 2.249543 3.447225 2.251668 4.466438 7.510809 4.337563 0.000000 4.974933 6.286375 2.693208 4.022796 5.169154 2.194464 3.177464 1.109230 3.324177 2.225690 2.621200 3.226672 2.162238 5.148433 2.745159 4.191205 0.000000 2.405253 6.175626 3.950911 4.836109 4.746861 2.252971 2.244520 2.700432 1.100111 2.659312 3.440553 3.442528 2.978540 5.175514 2.691315 2.678424 3.780791 0.000000 5.019373 7.781380 4.541124 5.671897 6.868464 3.256859 2.217715 2.251381 3.345956 1.103577 3.381799 2.729460 3.304821 6.768464 4.260195 2.730715 2.394904 3.747850 0.000000 4.568627 6.743930 4.061447 4.941997 5.994455 3.197322 2.212626 2.230653 2.786174 1.106891 4.000495 3.506634 2.586111 5.846783 4.043149 2.519097 3.005315 2.639097 1.783196 0.000000 2.927866 8.168563 5.041135 6.389642 6.169548 2.202599 3.196067 3.497791 2.864483 3.999865 1.102792 2.220721 4.764865 6.913896 2.520703 4.053032 3.629107 3.894201 4.445286 4.948406 0.000000 4.265525 7.859111 4.360404 5.774147 6.178832 2.212517 3.243757 2.704014 3.378213 3.368187 1.104817 2.246695 4.091421 6.612692 2.734935 4.254054 2.321718 4.321174 3.489452 4.433356 1.784977 0.000000 4.286640 9.176093 5.721284 7.076300 7.716016 3.226912 2.209945 3.311604 3.375495 2.703322 2.246976 1.104488 4.820812 8.004797 4.240407 2.742496 3.277645 4.310183 2.431043 3.710435 2.993286 2.430194 0.000000 2.978712 9.435848 6.246079 7.579680 7.693112 3.214708 2.204242 3.994156 2.890771 3.499576 2.222525 1.102901 5.412532 8.245886 4.086196 2.508198 4.299276 3.915004 3.714528 4.360942 2.361182 2.981287 1.785215 0.000000 4.574087 4.265909 2.104313 2.688760 3.471182 2.840418 3.646066 2.195888 2.947731 2.872062 4.317125 4.711021 1.105893 3.325390 2.939155 4.310407 3.092734 2.362295 3.792627 2.581363 5.036619 4.724196 5.253960 5.552942 0.000000 5.861773 4.757080 2.167783 2.736333 4.495134 3.557898 4.127381 2.176010 4.023588 2.771762 4.701053 5.000543 1.116782 3.929505 3.862966 4.826932 2.535459 3.746360 3.222781 2.524627 5.641754 4.749447 5.178180 6.022562 1.785447 0.000000 6.084435 4.261372 1.031545 2.030407 3.425511 3.369828 5.107480 2.672201 4.596988 4.159470 4.329252 5.362864 2.110354 3.166630 3.068743 6.109830 2.428321 4.652682 4.586973 4.497741 5.011429 4.049313 5.628664 6.338539 2.985756 2.573317 0.000000 7.408653 2.503257 2.138702 1.026882 3.258644 5.148650 6.448239 4.236217 5.855052 5.309424 6.445464 7.195710 2.810920 2.069035 4.857034 7.225206 4.400724 5.418713 5.832416 5.086906 7.160633 6.388499 7.504182 8.169549 3.101667 2.678352 2.562678 0.000000 6.381797 2.596306 3.743583 3.274029 1.015119 5.321412 7.150088 5.618813 5.806437 6.853702 6.666609 7.754369 4.669772 2.067083 4.414141 7.912866 6.129042 5.329571 7.775735 6.824419 6.784321 6.980556 8.527974 8.351466 4.298463 5.449336 4.421382 4.105996 0.000000 5.209064 3.244557 2.304208 2.494293 1.019676 3.657392 5.651636 3.976704 4.404691 5.330938 4.963080 6.114100 3.262933 2.082321 2.738945 6.527541 4.419315 4.148518 6.199746 5.488484 5.167635 5.214562 6.834086 6.779285 3.138113 4.197044 2.927895 3.510242 1.782345 0.000000 C9H16ClN3O 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 0 201.5687999999999 AuxInfo=1/0/N:12,11,10,13,7,8,6,9,14,1,5,3,4,2/CRV:9.3,14.1/rA:30ClO1NNNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;s1s6s7;s7s8;s6;s7s11;s3s8;s2s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0773703 0.2838714 0.2491013 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= 7260 NPrTT= 35852 LenC2= 6625 LenP2D= 21931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.40D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1050.92976835542 -1050.82361051689 0.106157838523 -1051.12619346297 -0.302582946078 -1051.08948479094 0.036708672030 -1051.19470866013 -0.105223869191 -1051.23713399782 -0.042425337690 -1051.23767987293 -0.000545875103 -1051.23777630222 -0.000096429298 -1051.23778560045 -0.000009298228 -1051.23800278306 -0.000217182607 -1051.23800290555 -0.000000122487 -1051.23800294665 -0.000000041102 -1051.23800313781 -0.000000191162 -1051.23800316986 -0.000000032047 -1051.23800317025 -0.000000000397 -1051.23800317031 -0.000000000053 -1051.23800317033 -0.000000000021 -1051.23800317 17 1.047029396683e+03 -4.533283470475e+03 1.403890617300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663836. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.61D-15 1.08D-09 XBig12= 1.40D+02 5.54D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.61D-15 1.08D-09 XBig12= 5.18D+01 2.61D+00. 90 vectors produced by pass 2 Test12= 7.61D-15 1.08D-09 XBig12= 2.65D-01 8.34D-02. 90 vectors produced by pass 3 Test12= 7.61D-15 1.08D-09 XBig12= 1.58D-04 1.35D-03. 50 vectors produced by pass 4 Test12= 7.61D-15 1.08D-09 XBig12= 1.73D-08 2.43D-05. 4 vectors produced by pass 5 Test12= 7.61D-15 1.08D-09 XBig12= 2.32D-12 2.07D-07. 1 vectors produced by pass 6 Test12= 7.61D-15 1.08D-09 XBig12= 5.28D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.482 -1.385 126.782 -9.193 4.208 98.910 220.630 -9.032 216.536 -24.390 6.396 168.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.200S 2018-03-10T01:32:45.000+01:00 -100.68392 -18.71462 -14.04184 -14.03810 -14.00380 -10.01597 -9.96197 -9.94310 -9.92798 -9.92111 -9.91961 -9.91497 -9.90207 -9.90156 -9.16278 -6.98811 -6.97506 -6.97498 -0.95136 -0.90156 -0.82575 -0.81451 -0.75910 -0.73900 -0.69022 -0.67438 -0.63715 -0.60595 -0.55642 -0.54765 -0.50773 -0.50611 -0.49222 -0.48967 -0.46675 -0.45042 -0.44195 -0.43554 -0.41659 -0.38133 -0.36786 -0.35986 -0.35785 -0.34056 -0.33530 -0.32991 -0.32576 -0.31879 -0.31088 -0.29878 -0.29633 -0.27346 -0.25093 -0.24574 -0.22342 -0.21840 -0.20907 -0.19774 -0.02267 0.02036 0.04107 0.06077 0.06278 0.07463 0.08048 0.09047 0.09503 0.09785 0.10778 0.11134 0.11589 0.11770 0.13729 0.14177 0.14963 0.15753 0.15972 0.17070 0.17963 0.18142 0.19342 0.20050 0.20947 0.22300 0.23256 0.23453 0.24630 0.26405 0.26939 0.27817 0.28959 0.29549 0.30500 0.31212 0.31420 0.32435 0.33009 0.34974 0.35741 0.36602 0.38786 0.40059 0.41409 0.42304 0.43175 0.43583 0.44176 0.44827 0.45854 0.47169 0.47431 0.48397 0.49308 0.50734 0.51691 0.52527 0.53621 0.55885 0.58720 0.60966 0.61875 0.63814 0.67286 0.68423 0.73363 0.75185 0.76036 0.78188 0.78854 0.79406 0.80523 0.81977 0.83902 0.84532 0.88560 0.91201 0.93052 0.94086 0.99424 0.99762 1.01010 1.01659 1.03802 1.04879 1.06450 1.08684 1.10560 1.11645 1.13144 1.15083 1.16197 1.21658 1.23206 1.23755 1.25743 1.32165 1.35327 1.38055 1.44239 1.46914 1.53350 1.66196 5.92018 5.92228 5.94379 8.75291 22.35505 22.43867 22.53883 22.58479 22.60215 22.63609 22.65577 22.66644 22.67500 31.41144 31.45182 31.48280 41.56020 217.64025 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 Cl O N N N 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 -0.077481 -0.302690 -0.310706 -0.364488 -0.614463 -0.139396 -0.096509 -0.055920 -0.449930 -0.528261 -0.494073 -0.459325 -0.457641 0.246013 0.262684 0.258437 0.208923 0.293674 0.215338 0.236453 0.257413 0.208047 0.205856 0.256015 0.233737 0.212282 0.277231 0.306776 0.332783 0.339218 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 Cl O N N N C C C C C C C C C -0.077481 -0.302690 -0.033475 -0.057713 0.057538 0.123288 0.161928 0.153003 -0.156255 -0.076470 -0.028612 0.002547 -0.011622 0.246013 0.00000 -1.50948128e+00 -1.46726885e+00 5.31909529e-01 1.48481876e+02 -1.38509406e+00 1.26781974e+02 -9.19338958e+00 4.20760454e+00 9.89103212e+01 -9.6266 -7.1076 0.0004 0.0021 0.0022 5.0273 27.6192 32.9028 63.2286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3458 32.8362 63.2220 78.7325 131.0296 162.5370 189.7039 217.9742 243.8850 288.8908 314.1937 326.6100 381.8861 419.2946 465.6231 475.0856 512.5267 528.7616 577.8789 595.5778 615.0213 703.6547 734.0178 741.0638 763.2196 777.5410 804.2537 823.5455 859.8559 876.0086 905.2429 922.6070 932.5968 945.0420 972.7122 1012.0400 1031.4419 1035.8357 1042.8596 1056.8354 1067.2671 1101.3619 1137.7739 1142.3823 1160.8755 1164.9134 1175.7680 1203.6756 1212.9668 1243.6482 1252.4307 1256.3022 1269.9284 1277.7442 1297.1258 1307.7572 1316.2979 1334.3779 1355.9197 1388.8064 1395.8486 1464.5243 1470.2821 1480.4813 1484.3878 1485.1185 1547.7105 1673.5721 2893.7946 2975.4662 2995.9602 3009.3343 3022.6003 3030.3848 3066.0057 3068.3178 3083.2067 3087.6436 3091.6263 3102.2187 3394.0832 3462.1147 3525.8063 3705.7123 7.7817 4.1965 5.7992 4.7699 4.6948 3.3449 2.9493 3.6244 3.9489 2.8298 3.5500 2.7084 3.5994 2.6066 1.7535 1.9929 2.2740 1.1851 2.6022 1.9829 1.6342 6.4130 2.6179 3.8864 1.6726 4.9988 2.6839 1.8739 2.0385 2.0226 2.1097 4.4841 2.0818 3.1333 1.6907 1.7889 1.9804 1.9699 1.8098 1.7046 2.2402 1.6072 1.3400 2.0063 1.6292 2.4484 1.3916 1.2394 1.4738 1.3516 1.2309 1.4512 1.3478 1.4432 1.4484 1.3736 1.5418 1.3843 1.4318 2.3298 1.3882 1.0840 1.0896 1.2747 1.0980 1.1834 1.3061 5.1880 1.0705 1.0841 1.0631 1.0599 1.0628 1.0905 1.1023 1.1028 1.0890 1.0888 1.1020 1.0936 1.0756 1.0767 1.0460 1.1027 0.0034 0.0027 0.0137 0.0174 0.0475 0.0521 0.0625 0.1015 0.1384 0.1391 0.2065 0.1702 0.3093 0.2700 0.2240 0.2650 0.3519 0.1952 0.5120 0.4144 0.3642 1.8708 0.8310 1.2575 0.5741 1.7806 1.0228 0.7488 0.8880 0.9145 1.0186 2.2489 1.0668 1.6487 0.9425 1.0795 1.2413 1.2453 1.1597 1.1218 1.5035 1.1487 1.0221 1.5427 1.2936 1.9576 1.1335 1.0580 1.2775 1.2317 1.1376 1.3494 1.2807 1.3882 1.4359 1.3841 1.5740 1.4522 1.5510 2.6476 1.5936 1.3698 1.3878 1.6462 1.4254 1.5378 1.8434 8.5613 5.2815 5.6552 5.6220 5.6554 5.7211 5.9002 6.1050 6.1173 6.0994 6.1157 6.2056 6.2012 7.3003 7.6041 7.6616 8.9217 1.4880 1.4801 2.4992 0.8769 1.3979 1.6793 3.3197 1.4273 0.6479 9.0443 14.8828 1.8401 9.9693 0.8466 32.2243 14.4612 55.2004 343.4382 4.4577 3.6554 10.7721 29.2574 10.2824 7.9224 87.8815 29.6118 0.8076 5.4127 0.7522 12.3620 6.8549 4.0477 3.3458 6.7595 2.0475 3.4317 1.1575 3.0462 0.6650 0.8917 5.5656 4.5309 8.2639 6.7248 0.6197 6.0006 1.2045 8.0045 1.7734 5.8004 3.2177 3.3099 0.8951 3.6095 4.6149 3.1136 10.5925 13.3651 1.5761 160.7441 41.2423 3.1365 9.2006 19.4648 2.3090 31.2826 201.8620 393.8240 69.7612 22.4781 42.7799 27.5686 49.4100 29.3576 22.1268 7.6787 23.1832 37.5316 44.7457 13.5649 2.6554 9.0554 31.0205 78.3609 17 8 7 7 7 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 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