Gaussian 09 GINC-KIMIK2070 CBGUSER 000295208 EM64L-G09RevD.01 16-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 273.62969999999984 0 1 AuxInfo=1/0/N:11,12,10,8,9,18,19,16,17,14,6,7,20,15,13,5,1,4,3,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29659.inp" -scrdir="/scratch/" chk=000295208.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295208 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 14 15 13 5 13 21 6 7 8 11 9 12 10 22 10 23 24 25 26 27 28 29 30 14 31 32 16 17 18 33 19 34 20 35 20 36 1.7229 1.451 1.3811 1.2182 1.4447 1.386 1.0254 1.4159 1.4129 1.4001 1.4944 1.4046 1.4905 1.3973 1.0881 1.3939 1.0887 1.0896 1.0987 1.1005 1.0989 1.1089 1.0981 1.0963 1.5357 1.1054 1.1065 1.3993 1.4115 1.3996 1.0859 1.3899 1.0877 1.3949 1.0915 1.4029 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 13 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 6 25 25 26 7 7 7 28 28 29 3 3 4 2 2 2 13 13 31 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 13 21 21 6 7 7 8 11 11 9 12 12 10 22 22 10 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 14 14 13 31 32 31 32 32 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 117.8688 123.7842 115.6379 119.5692 118.3904 120.7528 120.8289 118.9926 121.1458 119.8613 118.6184 121.6704 119.7103 120.4298 119.8488 119.7194 120.7453 119.4777 119.777 120.3804 119.7469 119.8726 111.5408 111.6666 112.2982 107.7188 106.8132 106.4927 110.0015 112.0232 113.0081 106.8977 107.1439 107.4607 125.1225 119.0688 115.754 106.7747 109.8187 109.4029 110.337 109.9218 110.5095 125.4573 112.2427 122.2998 118.434 121.9659 119.5999 118.6581 119.791 121.5509 119.4115 120.0995 120.489 119.1815 120.5523 120.2662 119.1548 118.8302 122.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 13 13 21 21 5 5 21 21 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 22 22 7 7 23 23 3 3 3 4 4 4 2 2 17 17 2 2 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 15 15 5 5 5 5 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 31 32 16 17 6 7 6 7 3 14 3 14 8 11 8 11 9 12 9 12 10 22 10 22 25 26 27 25 26 27 10 23 10 23 28 29 30 28 29 30 9 24 9 24 8 24 8 24 2 31 32 2 31 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 178.1917 58.5565 -62.8953 1.3152 -178.8523 -119.3021 62.6043 49.1245 -128.9691 -7.5673 175.1588 -175.5648 7.1613 -177.3845 2.4027 0.7076 -179.5052 177.855 -2.5043 -0.1919 179.4488 -0.7602 179.7468 179.4498 -0.0432 -71.1623 49.4277 168.9711 108.6231 -130.787 -11.2435 -0.2798 179.6002 -179.9276 -0.0476 -69.0329 49.7115 171.2727 110.6039 -130.6517 -9.0905 0.302 -179.5637 179.7957 -0.0701 0.2294 -179.9051 -179.6502 0.2153 167.5312 -73.1689 48.9562 -15.0197 104.2802 -133.5947 179.8641 0.0096 0.0475 -179.8069 -179.8734 0.0663 -0.0348 179.9048 -0.0092 -179.9818 179.8488 -0.1238 -0.016 179.996 -179.9546 0.0575 179.9767 -0.0415 -0.0509 179.9309 -179.9638 0.0544 0.0243 -179.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61892 LenC2= 10228 LenP2D= 32497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00245 0.00854 0.01013 0.01145 0.01501 0.01524 0.01611 0.01782 0.01889 0.01965 0.02012 0.02022 0.02070 0.02089 0.02092 0.02095 0.02104 0.02112 0.02115 0.02125 0.02132 0.02148 0.02158 0.02210 0.02958 0.03962 0.06519 0.07132 0.07223 0.07240 0.07339 0.07531 0.11405 0.14438 0.14754 0.15919 0.15971 0.15984 0.15998 0.15999 0.16000 0.16000 0.16002 0.16004 0.16008 0.16021 0.16048 0.16125 0.19941 0.22056 0.22090 0.22795 0.23333 0.23537 0.23585 0.24635 0.24776 0.24957 0.24998 0.25185 0.25359 0.25536 0.27905 0.29094 0.32625 0.32996 0.33030 0.33175 0.33430 0.33626 0.33807 0.33838 0.33864 0.34095 0.34631 0.34649 0.34868 0.34964 0.35018 0.35091 0.35223 0.36765 0.37402 0.38798 0.40168 0.41075 0.41585 0.42049 0.43461 0.43856 0.44639 0.45220 0.45466 0.45619 0.46071 0.46394 0.47293 0.49256 0.52022 0.53942 0.89512 RFO step: Lambda=-2.37494574D-08. 1 2 0.00058319 0.00000025 0.00000009 0.00000005 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 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 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 3.44592 2.77872 2.66073 2.39181 2.71981 2.60738 1.94035 2.69758 2.69271 2.67154 2.87049 2.67996 2.86196 2.66856 2.07148 2.66453 2.07140 2.07025 2.09555 2.08952 2.08379 2.08843 2.09068 2.08460 2.90612 2.09390 2.09132 2.67547 2.67594 2.67256 2.06627 2.66141 2.06725 2.65641 2.06687 2.66608 2.06664 2.06334 2.21341 2.06309 1.99623 2.04703 2.11226 2.12312 2.06959 2.10861 2.10493 2.05576 2.13193 2.09519 2.10701 2.07986 2.09624 2.11929 2.07117 2.09263 2.09117 2.09593 2.09605 1.95837 1.94622 1.93231 1.86754 1.86876 1.88688 1.93243 1.94286 1.93354 1.86138 1.90161 1.88987 2.20733 2.07637 1.99949 1.91769 1.92957 1.93387 1.89477 1.88482 1.90210 2.16369 2.01666 2.10284 2.08549 2.12194 2.07576 2.09433 2.08209 2.10676 2.08448 2.09656 2.10214 2.07831 2.10197 2.10291 2.08274 2.07954 2.12091 3.13547 1.04443 -1.06631 0.00662 -3.13590 -2.19261 0.99072 0.78467 -2.31519 -0.04619 3.09869 -3.02886 0.11603 -3.11865 0.03411 -0.01907 3.13369 3.12956 0.01474 0.03154 -3.08328 -0.00584 -3.13433 3.12460 -0.00388 -1.19228 0.90254 3.00415 1.96071 -2.22765 -0.12605 -0.01981 3.13698 3.09559 -0.03080 -1.29900 0.76839 2.87237 1.86996 -2.34584 -0.24186 0.01727 -3.13277 -3.13755 -0.00440 -0.00406 -3.13721 3.12214 -0.01100 3.03435 -1.13673 0.92316 -0.11027 2.00183 -2.22146 -3.14106 0.00186 0.00151 -3.13876 3.14149 0.00056 -0.00099 3.14126 -0.00092 3.14134 3.13939 -0.00155 -0.00010 3.14138 3.14082 -0.00088 -3.14116 -0.00018 -0.00023 3.14075 -3.14151 0.00070 0.00019 -3.14079 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00005 -0.00011 0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00003 0.00005 -0.00009 0.00000 0.00002 0.00007 -0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00010 -0.00003 0.00003 0.00006 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00004 0.00004 0.00024 0.00025 0.00022 -0.00020 -0.00015 0.00025 0.00027 -0.00023 -0.00020 -0.00008 -0.00009 0.00038 0.00037 -0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00005 -0.00003 -0.00001 0.00041 0.00035 0.00039 0.00047 0.00041 0.00045 0.00001 0.00003 0.00002 0.00005 -0.00046 -0.00043 -0.00040 -0.00047 -0.00044 -0.00041 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 0.00002 -0.00004 0.00000 -0.00060 -0.00067 -0.00060 -0.00060 -0.00066 -0.00059 0.00004 0.00003 -0.00001 -0.00001 -0.00004 -0.00008 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00007 0.00005 0.00003 0.00004 0.00002 -0.00001 -0.00005 0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00009 -0.00001 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00011 -0.00013 0.00003 0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00005 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00003 0.00008 -0.00006 -0.00001 0.00002 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0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 0.00006 -0.00024 0.00006 0.00006 0.00005 -0.00009 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00004 0.00004 -0.00012 -0.00002 -0.00001 0.00013 -0.00002 0.00004 -0.00007 0.00003 0.00004 -0.00014 -0.00007 0.00006 0.00008 0.00003 0.00005 0.00008 -0.00009 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00001 0.00004 -0.00003 -0.00005 0.00008 0.00028 0.00031 0.00026 -0.00022 -0.00019 0.00059 0.00060 -0.00029 -0.00028 -0.00043 -0.00035 0.00042 0.00050 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00010 -0.00006 -0.00009 0.00003 0.00001 0.00003 0.00001 0.00055 0.00051 0.00053 0.00055 0.00051 0.00053 0.00009 0.00004 0.00012 0.00007 -0.00050 -0.00043 -0.00039 -0.00053 -0.00047 -0.00043 0.00000 -0.00005 0.00002 -0.00003 -0.00007 -0.00001 -0.00001 0.00004 -0.00074 -0.00086 -0.00074 -0.00081 -0.00093 -0.00081 0.00002 0.00005 -0.00001 0.00002 -0.00004 -0.00009 -0.00001 -0.00006 0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00008 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00001 3.44595 2.77877 2.66076 2.39184 2.71985 2.60740 1.94035 2.69749 2.69272 2.67154 2.87049 2.67992 2.86196 2.66853 2.07147 2.66452 2.07139 2.07025 2.09553 2.08952 2.08377 2.08842 2.09064 2.08460 2.90598 2.09392 2.09129 2.67548 2.67590 2.67257 2.06624 2.66143 2.06725 2.65636 2.06686 2.66604 2.06662 2.06339 2.21317 2.06315 1.99630 2.04707 2.11217 2.12316 2.06956 2.10860 2.10497 2.05576 2.13192 2.09519 2.10701 2.07986 2.09624 2.11925 2.07121 2.09262 2.09120 2.09592 2.09603 1.95834 1.94618 1.93230 1.86755 1.86880 1.88692 1.93231 1.94285 1.93353 1.86150 1.90159 1.88992 2.20726 2.07639 1.99953 1.91755 1.92950 1.93393 1.89485 1.88485 1.90215 2.16377 2.01657 2.10285 2.08550 2.12198 2.07571 2.09434 2.08213 2.10672 2.08443 2.09657 2.10219 2.07826 2.10198 2.10295 2.08271 2.07948 2.12100 3.13575 1.04474 -1.06605 0.00640 -3.13609 -2.19202 0.99132 0.78438 -2.31546 -0.04662 3.09834 -3.02844 0.11652 -3.11864 0.03413 -0.01908 3.13369 3.12949 0.01464 0.03148 -3.08337 -0.00581 -3.13432 3.12463 -0.00388 -1.19173 0.90305 3.00468 1.96126 -2.22714 -0.12551 -0.01972 3.13702 3.09571 -0.03073 -1.29950 0.76796 2.87198 1.86942 -2.34630 -0.24228 0.01727 -3.13282 -3.13753 -0.00443 -0.00413 -3.13722 3.12213 -0.01096 3.03361 -1.13759 0.92241 -0.11108 2.00090 -2.22227 -3.14103 0.00191 0.00150 -3.13874 3.14145 0.00047 -0.00101 3.14120 -0.00090 3.14137 3.13937 -0.00154 -0.00007 3.14137 3.14090 -0.00085 -3.14113 -0.00017 -0.00022 3.14074 -3.14157 0.00066 0.00018 -3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.002233 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.743992e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 14 15 13 5 13 21 6 7 8 11 9 12 10 22 10 23 24 25 26 27 28 29 30 14 31 32 16 17 18 33 19 34 20 35 20 36 1.8235 1.4704 1.408 1.2657 1.4393 1.3798 1.0268 1.4275 1.4249 1.4137 1.519 1.4182 1.5145 1.4121 1.0962 1.41 1.0961 1.0955 1.1089 1.1057 1.1027 1.1051 1.1063 1.1031 1.5379 1.108 1.1067 1.4158 1.416 1.4143 1.0934 1.4084 1.0939 1.4057 1.0937 1.4108 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 5 5 13 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 6 25 25 26 7 7 7 28 28 29 3 3 4 2 2 2 13 13 31 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 13 21 21 6 7 7 8 11 11 9 12 12 10 22 22 10 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 14 14 13 31 32 31 32 32 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 118.2204 126.8189 118.2062 114.3758 117.2861 121.0235 121.6458 118.5787 120.8145 120.6036 117.7863 122.1505 120.0453 120.7226 119.1672 120.1059 121.4264 118.6691 119.8988 119.8153 120.0882 120.0947 112.2065 111.5104 110.7131 107.0023 107.0723 108.11 110.7198 111.3178 110.7838 106.6491 108.954 108.2818 126.4705 118.9671 114.5621 109.8757 110.556 110.8028 108.5625 107.9924 108.9823 123.9701 115.5461 120.4839 119.49 121.578 118.932 119.9965 119.2953 120.7083 119.4321 120.1242 120.4437 119.0783 120.4341 120.4876 119.332 119.1487 121.5193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 13 13 21 21 5 5 21 21 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 22 22 7 7 23 23 3 3 3 4 4 4 2 2 17 17 2 2 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 14 15 15 5 5 5 5 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 31 32 16 17 6 7 6 7 3 14 3 14 8 11 8 11 9 12 9 12 10 22 10 22 25 26 27 25 26 27 10 23 10 23 28 29 30 28 29 30 9 24 9 24 8 24 8 24 2 31 32 2 31 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 179.6492 59.8416 -61.095 0.3791 -179.674 -125.6275 56.764 44.9581 -132.6505 -2.6467 177.542 -173.5409 6.6479 -178.6855 1.9546 -1.0929 179.5472 179.3103 0.8445 1.8069 -176.6588 -0.3346 -179.5839 179.0267 -0.2226 -68.3126 51.7119 172.1249 112.3405 -127.635 -7.222 -1.1353 179.7359 177.3641 -1.7647 -74.4274 44.0253 164.5746 107.1406 -134.4067 -13.8574 0.9895 -179.4945 -179.7683 -0.2523 -0.2327 -179.7487 178.8856 -0.6304 173.8556 -65.1301 52.8932 -6.3179 114.6964 -127.2804 -179.9693 0.1067 0.0863 -179.8377 179.9941 0.0319 -0.057 179.9807 -0.0525 179.9853 179.8735 -0.0887 -0.006 179.9877 179.9558 -0.0506 -179.9751 -0.0104 -0.0131 179.9517 -179.9953 0.0399 0.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.62969999999984 AuxInfo=1/0/N:11,12,10,8,9,18,19,16,17,14,6,7,20,15,13,5,1,4,3,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.847666 0.000000 9.123080 3.526521 0.000000 8.370513 2.583627 2.312471 0.000000 9.728021 3.993287 2.900967 1.444694 0.000000 10.139198 4.638216 3.986501 2.457072 1.415917 0.000000 10.766270 5.030022 3.186730 2.484125 1.412893 2.459988 0.000000 11.498648 6.029983 5.001912 3.736459 2.426275 1.400091 2.818672 0.000000 12.051757 6.334204 4.397533 3.754820 2.422902 2.811360 1.404646 2.421865 0.000000 12.381270 6.752577 5.168159 4.238215 2.794320 2.427808 2.432694 1.397262 1.393932 0.000000 9.326741 4.267024 4.536539 2.876268 2.535116 1.494389 3.833559 2.505385 4.305666 3.792981 0.000000 10.691782 5.114331 2.971310 2.934786 2.535544 3.834628 1.490452 4.308949 2.503931 3.790665 5.070354 0.000000 8.150322 2.397958 1.218165 1.385967 2.496971 3.553467 3.185126 4.778790 4.514937 5.164915 3.878221 3.164170 0.000000 6.748800 1.451048 2.379110 2.475671 3.850299 4.769406 4.627590 6.097487 5.989672 6.609396 4.727612 4.442732 1.535707 0.000000 4.473805 1.381133 4.748973 3.947500 5.348307 5.920925 6.375577 7.313687 7.684111 8.086910 5.378802 6.374647 3.700313 2.426249 0.000000 3.994321 2.471408 5.221102 4.961499 6.400581 7.097623 7.304309 8.491905 8.665646 9.185506 6.625584 7.088759 4.380759 2.874851 1.399318 0.000000 3.986232 2.318596 5.843377 4.575787 5.841288 6.174039 6.973565 7.521103 8.184705 8.420825 5.422020 7.158817 4.698181 3.664842 1.411542 2.461998 0.000000 2.693607 3.710658 6.620034 6.261986 7.691978 8.312404 8.628291 9.708679 9.979916 10.459168 7.718817 8.418177 5.767115 4.271937 2.404601 1.399621 2.820251 0.000000 2.695798 3.606250 7.111342 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6.300139 7.732663 9.246628 10.345328 9.624942 11.651930 11.013097 11.936278 5.885051 2.511210 2.505755 0.000000 8.846904 3.909416 5.086551 2.958339 2.958421 2.193240 4.290182 3.247828 4.886567 4.482970 1.108916 5.407497 4.117518 4.640442 4.894599 6.215197 4.828291 7.255620 6.106956 7.194110 2.423385 3.442887 5.961609 5.368676 0.000000 9.111867 3.862847 4.187458 2.755845 2.837433 2.182132 4.205777 3.325523 4.866172 4.527449 1.105728 5.300888 3.484355 4.139988 4.956498 6.045525 5.278465 7.200184 6.566200 7.407743 2.653885 3.583722 5.943153 5.443466 1.780284 0.000000 10.315193 5.327206 5.643190 3.950335 3.470292 2.169823 4.657510 2.639030 4.855209 4.046959 1.102693 6.022136 4.983293 5.769625 6.371377 7.589902 6.411030 8.668175 7.653968 8.680918 3.794742 2.373236 5.930815 4.729806 1.778650 1.787896 0.000000 10.861964 5.112023 2.329135 3.148256 2.991641 4.324668 2.167797 4.894121 3.188185 4.442525 5.464873 1.105147 2.893339 4.172790 6.387642 6.928420 7.386376 8.308925 8.690733 9.079805 4.088637 5.973655 3.346921 5.309275 5.845349 5.416737 6.368890 0.000000 10.035130 4.499830 3.156382 2.775523 2.808015 4.175866 2.176214 4.867693 3.352568 4.547617 5.232917 1.106341 2.988920 3.982807 5.696575 6.411359 6.484629 7.707285 7.765082 8.287750 3.402911 5.941961 3.625833 5.471308 5.286642 5.395661 6.211019 1.773683 0.000000 11.816176 6.157312 4.026021 4.036018 3.466379 4.643358 2.167071 4.849577 2.637341 4.037478 6.000146 1.103125 4.277441 5.517954 7.419268 8.117328 8.210627 9.443474 9.520048 10.058303 4.819439 5.922784 2.370539 4.715605 6.276857 6.267563 6.811975 1.797274 1.790684 0.000000 6.875447 2.129346 2.760268 3.138718 4.469954 5.570835 4.993961 6.859404 6.408285 7.219045 5.679375 4.483943 2.162790 1.108044 2.774768 2.860709 4.091501 4.209971 5.124651 5.153389 3.229627 7.738371 7.019846 8.299506 5.547351 5.186009 6.756095 4.151902 3.859024 5.444596 0.000000 6.894408 2.131385 2.672304 3.209551 4.510438 5.294633 5.346346 6.629655 6.666559 7.222222 5.080614 5.245379 2.154333 1.106681 2.786732 2.875755 4.103851 4.227490 5.140255 5.171237 3.288361 7.361816 7.425867 8.294530 5.121708 4.295998 6.045759 4.792238 4.911246 6.310090 1.802843 0.000000 4.961155 2.785141 4.732164 4.976905 6.403731 7.229196 7.182667 8.615493 8.577266 9.214725 6.887263 6.829257 4.112439 2.593493 2.195760 1.093421 3.457848 2.166076 3.931653 3.419892 4.725468 9.341374 9.281649 10.308146 6.608974 6.207975 7.861991 6.476659 6.184892 7.807903 2.368235 2.378909 0.000000 4.976966 2.577982 6.094974 4.434528 5.523574 5.703957 6.675543 6.990692 7.793445 7.938774 4.907606 6.996038 4.850403 4.045677 2.172060 3.442869 1.093943 3.924199 2.180302 3.429429 3.454369 7.405876 8.712795 8.943844 4.021027 4.769483 5.666141 7.279448 6.278820 7.938707 4.528958 4.538217 4.356203 0.000000 2.925569 4.663838 7.215407 7.182622 8.619936 9.307065 9.482535 10.716924 10.868729 11.430037 8.737594 9.152846 6.508402 4.970623 3.438270 2.179227 3.924089 1.093740 3.446738 2.174936 6.710160 11.347613 11.603414 12.523662 8.265164 8.090715 9.624868 8.890449 8.395980 10.099517 4.738879 4.756201 2.492171 5.017937 0.000000 2.926990 4.565251 8.195280 6.844341 8.015733 8.207855 9.132020 9.489692 10.290072 10.458234 7.308077 9.303525 7.020641 5.879711 3.440386 3.931971 2.177121 3.446126 1.093619 2.179918 5.912077 9.845517 11.181918 11.456805 6.417087 7.073665 7.960917 9.514977 8.490457 10.226738 6.128917 6.144114 5.025199 2.520971 4.346325 0.000000 0.8424674 0.1033867 0.0962073 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= 222 222 223 223 223 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61892 LenC2= 10176 LenP2D= 32217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1283.01480253247 -1283.00104572691 0.013756805566 -1283.23926136108 -0.238215634170 -1283.22823582207 0.011025539011 -1283.38175287393 -0.153517051869 -1283.39774173824 -0.015988864306 -1283.39884845838 -0.001106720142 -1283.39921740424 -0.000368945854 -1283.39923473776 -0.000017333527 -1283.39923698312 -0.000002245359 -1283.39934003168 -0.000103048556 -1283.39934542571 -0.000005394035 -1283.39934471972 0.000000705995 -1283.39934556033 -0.000000840614 -1283.39934556628 -0.000000005954 -1283.39934556683 -0.000000000548 -1283.39934556682 0.000000000014 -1283.39934556685 -0.000000000034 -1283.39934557 18 1.278977890433e+03 -6.070765968057e+03 1.978606332692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59100378e-02 4.48170252e-01 -4.77620764e-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 17 8 8 7 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 0.045340966 0.008022635 -0.013833500 -0.008974088 0.000642089 0.001084712 -0.032215506 -0.039024739 0.046608426 -0.007312050 0.000855442 -0.005393054 0.004083233 0.000485100 0.002170322 0.001660623 0.000318316 -0.001357284 0.000095989 0.000650401 0.003447083 -0.003526746 -0.000769649 -0.003494999 -0.002717341 0.000577138 0.004004964 -0.012567112 0.000271682 -0.003221724 0.006619152 -0.006824279 -0.006728290 0.005894958 -0.002121387 0.014062528 0.031392273 0.032603538 -0.036466053 -0.004052891 0.001307981 -0.007053926 -0.005794304 0.005648185 -0.012519802 -0.002161964 -0.002204142 0.004410550 0.002444931 -0.001015002 0.002157672 0.004574003 -0.001991498 0.004706717 0.001389945 0.003744066 -0.007746365 -0.022980771 -0.004178730 0.007212476 0.005996763 -0.005096319 0.004076975 -0.000900358 -0.001922479 -0.004863459 -0.001976698 0.001810285 0.003916066 -0.004372781 0.000303972 -0.000734012 0.005151964 0.003521927 -0.002881144 0.003861647 -0.000843589 0.001508373 -0.003539104 0.000565992 -0.001443661 0.000289247 0.002251093 -0.000997122 0.005060146 0.002669184 -0.000681491 -0.005244823 0.002545766 -0.000097839 -0.000878470 -0.001142150 0.003819674 -0.002979488 -0.000472102 0.004288600 -0.001133917 -0.002137286 0.004368253 -0.003300760 0.000427639 -0.001397256 0.001711793 -0.000183673 0.000515778 0.001061538 0.000704595 -0.001448188 0.046608426 0.010826839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1283.41403356051 -1283.41404943109 -0.000015870577 -1283.41404896395 0.000000467139 -1283.41404953826 -0.000000574305 -1283.41404955726 -0.000000019001 -1283.41404956460 -0.000000007346 -1283.41404956513 -0.000000000523 -1283.41404956510 0.000000000032 -1283.41404956511 -0.000000000017 -1283.41404957 9 1.278003986748e+03 -6.026089274973e+03 1.956779049381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708411 -18.821786 -18.743888 -14.040240 -10.015120 -9.991005 -9.980860 -9.974604 -9.946991 -9.935756 -9.935303 -9.933619 -9.931005 -9.920898 -9.918287 -9.904889 -9.903571 -9.901513 -9.901228 -9.882070 -9.187414 -7.013231 -6.999365 -6.999126 -0.997959 -0.955782 -0.864561 -0.819531 -0.778627 -0.770521 -0.714611 -0.713027 -0.705060 -0.682880 -0.656700 -0.632351 -0.613867 -0.585949 -0.565726 -0.554785 -0.535246 -0.512739 -0.507367 -0.490430 -0.459832 -0.453787 -0.443259 -0.434816 -0.425893 -0.418656 -0.411840 -0.402335 -0.383344 -0.378293 -0.375003 -0.365402 -0.360786 -0.360081 -0.357535 -0.352973 -0.349857 -0.347274 -0.329449 -0.322528 -0.316330 -0.306307 -0.304613 -0.299902 -0.275086 -0.274748 -0.253548 -0.251885 -0.216823 -0.214368 -0.212519 -0.205404 -0.064794 -0.050546 -0.047723 -0.032421 -0.021018 -0.019488 0.023458 0.066631 0.077575 0.078852 0.082703 0.094499 0.097456 0.109620 0.115850 0.123715 0.131482 0.134086 0.136970 0.140234 0.144296 0.152754 0.157399 0.167462 0.168350 0.172425 0.178676 0.184503 0.187770 0.191847 0.199354 0.209404 0.219833 0.222340 0.238971 0.243496 0.244834 0.252309 0.258681 0.271483 0.276172 0.279957 0.294127 0.298324 0.301677 0.312577 0.314830 0.318860 0.324885 0.333346 0.337486 0.343766 0.347779 0.351942 0.361948 0.370343 0.372024 0.376196 0.378116 0.385114 0.387654 0.392387 0.398853 0.401860 0.402985 0.409564 0.413690 0.423125 0.427679 0.433283 0.435036 0.444310 0.449258 0.466610 0.469045 0.483447 0.494545 0.507244 0.514177 0.530240 0.542513 0.574819 0.586919 0.593253 0.598175 0.609545 0.616820 0.619328 0.627806 0.645683 0.672892 0.679695 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97457 1.01043 1.08771 0.92865 1.78353 1.80234 1.80167 0.22879 0.22778 0.22751 0.67899 0.91339 0.90835 0.59782 0.97220 0.94498 1.13228 0.85943 0.93717 0.90878 1.05684 1.26566 1.11958 0.30626 0.43005 0.30824 1.13252 0.85918 0.97299 0.86566 1.26628 1.04938 1.06194 0.38881 0.34330 0.29602 1.15914 0.83112 0.82079 0.75502 0.97632 1.10556 1.04051 0.15037 0.39188 0.23672 1.17435 0.81389 0.75314 0.40567 0.79123 0.85308 0.93280 -0.04353 0.17186 -0.02158 1.17440 0.81393 0.75594 0.38724 0.91586 0.78036 0.88352 -0.09493 0.16858 -0.12315 1.17442 0.81389 0.75974 0.38435 0.91602 0.77007 0.88498 -0.12648 0.14443 -0.08402 1.17439 0.81407 0.75169 0.55030 0.90840 0.79136 0.91591 0.06873 0.24770 0.19827 1.17439 0.81406 0.75252 0.54828 0.91255 0.79098 0.90975 0.09183 0.25173 0.16647 1.17441 0.81414 0.75560 0.52006 0.93600 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0.26729 0.50814 0.24492 0.50807 0.24281 0.51498 0.22480 0.51116 0.23799 0.51107 0.23222 0.51103 0.23026 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 Cl O O N 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 -0.056562 -0.324289 -0.236083 -0.467426 0.169100 0.338251 0.362608 -0.420822 -0.412559 -0.231604 -0.830051 -0.823525 0.108244 -0.394284 0.417796 -0.324225 -0.367833 -0.206043 -0.182073 -0.120128 0.355923 0.233160 0.233401 0.226261 0.224101 0.244912 0.235313 0.287800 0.217808 0.220294 0.246931 0.249121 0.260216 0.250850 0.256702 0.258714 0.00000 -8.64100453e-02 4.32952105e-01 -6.12896838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2196 1.1005 -1.5578 1.9199 -132.3231 -129.5491 -120.2223 -7.4656 11.6390 3.7576 -4.9583 -2.1843 7.1426 -7.4656 11.6390 3.7576 -270.7848 -9.1900 59.7851 -20.9947 -13.2578 67.7006 -34.4623 16.6903 20.9438 -34.5798 -12303.4358 -501.4384 -1650.9607 -468.3361 1062.6644 -274.4615 81.7212 758.4439 88.1989 -2180.5909 -2188.3741 -369.2022 53.4100 253.4737 -73.7127 0 -1283.4140496 3.81E-9 1.501E-5 -3.6863437,-1.6239707,5.3103144,-5.550479,8.6532779,2.7936929 C01 [X(C16H16Cl1N1O2)] -0.08641 0.4329521 -0.6128968 @ 0.000012417 0.000004158 -0.000005223 -0.000017469 0.000016567 -0.000016053 -0.000010606 -0.000012497 0.000010228 0.000026450 0.000036913 0.000000351 -0.000031582 -0.000030582 -0.000037338 0.000015032 0.000005572 0.000024044 -0.000009975 -0.000003541 0.000006978 -0.000010142 0.000003151 0.000008386 0.000009307 0.000005378 0.000008304 0.000013817 -0.000007929 -0.000003448 0.000006251 -0.000002978 -0.000009725 0.000017993 0.000010226 0.000008733 0.000040585 0.000007795 -0.000024758 -0.000035779 -0.000033053 0.000029847 0.000022712 -0.000000698 -0.000006143 -0.000007062 0.000002094 -0.000000374 -0.000022978 -0.000007793 0.000019034 0.000032985 0.000006390 -0.000007804 0.000035417 0.000010765 -0.000011574 -0.000063881 -0.000009140 0.000018595 -0.000001443 -0.000005559 -0.000005498 0.000001231 0.000000323 0.000002918 -0.000002152 -0.000002924 -0.000002399 0.000001658 0.000000031 0.000002318 -0.000004115 -0.000000038 0.000005901 -0.000003335 0.000002424 0.000001361 0.000000554 0.000004328 0.000003995 -0.000010894 -0.000008508 -0.000005124 -0.000010007 -0.000002792 -0.000005213 0.000000036 -0.000005273 0.000000701 0.000004024 0.000006372 -0.000001906 -0.000002044 0.000005718 -0.000001356 0.000007436 0.000002501 -0.000007626 0.000004175 0.000000810 -0.000002111 -0.000004446 0.000001439 -0.000002651 -0.000004172 0.000000352 0.000004627 273.62969999999984 AuxInfo=1/0/N:11,12,10,8,9,18,19,16,17,14,6,7,20,15,13,5,1,4,3,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000295208 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.62969999999984 0 1 AuxInfo=1/0/N:11,12,10,8,9,18,19,16,17,14,6,7,20,15,13,5,1,4,3,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30371.inp" -scrdir="/scratch/" chk=000295208-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295208 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000039 0.019578 0.005583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.016497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.8922074793 240 556 240 76 76 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 36 36 36 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 0 273.62969999999984 AuxInfo=1/0/N:11,12,10,8,9,18,19,16,17,14,6,7,20,15,13,5,1,4,3,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030387 0.000000 9.324869 3.634556 0.000000 8.624726 2.618473 2.362590 0.000000 9.977756 4.022440 2.998064 1.439260 0.000000 10.399008 4.678322 4.127608 2.448050 1.427495 0.000000 10.994608 5.043725 3.258486 2.493155 1.424920 2.490492 0.000000 11.770439 6.078096 5.151644 3.740302 2.442766 1.413719 2.851616 0.000000 12.294408 6.359148 4.491003 3.766512 2.434274 2.835537 1.418172 2.441775 0.000000 12.653360 6.801177 5.302734 4.256781 2.818309 2.456125 2.466691 1.412138 1.410010 0.000000 9.578433 4.308584 4.682491 2.865873 2.562543 1.518997 3.880693 2.548030 4.354509 3.849157 0.000000 10.882276 5.115555 3.023595 2.973086 2.573096 3.887333 1.514486 4.365081 2.540792 3.846463 5.134079 0.000000 8.359019 2.462677 1.265692 1.379766 2.520992 3.604394 3.199339 4.839195 4.546736 5.223272 3.932525 3.182413 0.000000 6.914244 1.470435 2.419160 2.456174 3.848027 4.775355 4.631625 6.119314 6.008132 6.642321 4.719509 4.461003 1.537855 0.000000 4.625485 1.407999 4.857446 4.020902 5.411181 5.985841 6.425239 7.386800 7.742536 8.164820 5.434436 6.410659 3.780202 2.470354 0.000000 4.113918 2.492920 5.261116 5.009383 6.444731 7.141112 7.345187 8.547899 8.717294 9.252118 6.649186 7.126573 4.417155 2.896964 1.415797 0.000000 4.107660 2.388981 6.021698 4.737523 5.991419 6.336956 7.093555 7.687954 8.314831 8.581634 5.592728 7.239784 4.843800 3.739950 1.416044 2.458402 0.000000 2.795098 3.762514 6.670328 6.349822 7.774509 8.397599 8.701292 9.805831 10.064622 10.563386 7.787631 8.477075 5.825918 4.310594 2.444578 1.414259 2.830370 0.000000 2.796743 3.693070 7.281802 6.134376 7.399403 7.721698 8.486080 9.062111 9.714022 9.977264 6.904334 8.568792 6.152543 4.914728 2.445964 2.838376 1.408359 2.457653 0.000000 1.823504 4.207324 7.540665 6.806358 8.169744 8.633023 9.186629 10.016694 10.492411 10.870426 7.881445 9.101048 6.545930 5.123817 2.801981 2.435151 2.430072 1.405710 1.410830 0.000000 7.869721 2.049545 3.214804 1.026787 2.126669 2.730337 3.298045 4.092156 4.483734 4.807207 2.702309 3.803830 2.031618 2.489904 3.366109 4.540134 3.865285 5.788454 5.272999 6.072666 0.000000 12.233411 6.759718 6.082411 4.615948 3.436360 2.170419 3.947792 1.096178 3.436272 2.179140 2.743716 5.461125 5.728655 6.922888 7.999851 9.205683 8.173477 10.408713 9.504214 10.525533 4.829930 0.000000 13.117379 7.205810 5.073369 4.655197 3.426685 3.931636 2.168934 3.435106 1.096135 2.174964 5.450622 2.725016 5.289687 6.750811 8.577746 9.485687 9.199130 10.840274 10.586258 11.319551 5.412671 4.342112 0.000000 13.710420 7.889522 6.309851 5.352273 3.913826 3.446906 3.455477 2.178413 2.176567 1.095530 4.725125 4.716444 6.300140 7.732664 9.246628 10.345328 9.624942 11.651931 11.013098 11.936278 5.885051 2.511209 2.505756 0.000000 8.846903 3.909415 5.086551 2.958340 2.958421 2.193240 4.290182 3.247829 4.886567 4.482970 1.108916 5.407497 4.117518 4.640441 4.894599 6.215196 4.828291 7.255620 6.106956 7.194109 2.423384 3.442887 5.961609 5.368676 0.000000 9.111867 3.862847 4.187459 2.755846 2.837433 2.182132 4.205777 3.325523 4.866172 4.527449 1.105728 5.300888 3.484355 4.139988 4.956498 6.045525 5.278465 7.200185 6.566200 7.407743 2.653885 3.583723 5.943153 5.443466 1.780284 0.000000 10.315192 5.327205 5.643190 3.950336 3.470293 2.169824 4.657510 2.639031 4.855210 4.046959 1.102693 6.022137 4.983293 5.769625 6.371377 7.589902 6.411030 8.668175 7.653968 8.680918 3.794742 2.373236 5.930815 4.729806 1.778650 1.787896 0.000000 10.861964 5.112023 2.329135 3.148255 2.991640 4.324667 2.167797 4.894120 3.188184 4.442525 5.464873 1.105147 2.893338 4.172790 6.387642 6.928420 7.386376 8.308924 8.690733 9.079804 4.088636 5.973655 3.346921 5.309276 5.845348 5.416737 6.368890 0.000000 10.035130 4.499830 3.156381 2.775523 2.808014 4.175865 2.176214 4.867693 3.352568 4.547616 5.232917 1.106341 2.988920 3.982807 5.696575 6.411359 6.484629 7.707285 7.765082 8.287749 3.402910 5.941961 3.625832 5.471308 5.286641 5.395660 6.211019 1.773683 0.000000 11.816176 6.157312 4.026020 4.036018 3.466379 4.643357 2.167071 4.849577 2.637341 4.037478 6.000145 1.103124 4.277440 5.517953 7.419267 8.117327 8.210626 9.443473 9.520047 10.058302 4.819439 5.922784 2.370539 4.715606 6.276856 6.267562 6.811975 1.797273 1.790684 0.000000 6.875447 2.129346 2.760268 3.138718 4.469954 5.570835 4.993962 6.859405 6.408286 7.219045 5.679376 4.483943 2.162791 1.108044 2.774768 2.860709 4.091501 4.209971 5.124651 5.153388 3.229628 7.738372 7.019846 8.299506 5.547351 5.186009 6.756095 4.151902 3.859024 5.444596 0.000000 6.894408 2.131385 2.672304 3.209550 4.510437 5.294632 5.346346 6.629655 6.666558 7.222222 5.080613 5.245378 2.154332 1.106680 2.786733 2.875756 4.103851 4.227490 5.140256 5.171237 3.288360 7.361816 7.425866 8.294530 5.121708 4.295998 6.045759 4.792237 4.911245 6.310089 1.802843 0.000000 4.961155 2.785141 4.732165 4.976905 6.403730 7.229196 7.182667 8.615493 8.577266 9.214724 6.887263 6.829257 4.112439 2.593492 2.195760 1.093421 3.457848 2.166076 3.931653 3.419892 4.725468 9.341374 9.281649 10.308146 6.608974 6.207975 7.861991 6.476659 6.184891 7.807902 2.368234 2.378909 0.000000 4.976966 2.577982 6.094974 4.434528 5.523573 5.703957 6.675543 6.990692 7.793445 7.938773 4.907606 6.996038 4.850404 4.045677 2.172060 3.442869 1.093944 3.924200 2.180303 3.429429 3.454368 7.405876 8.712794 8.943844 4.021026 4.769482 5.666140 7.279447 6.278819 7.938706 4.528959 4.538217 4.356203 0.000000 2.925570 4.663838 7.215408 7.182622 8.619935 9.307065 9.482536 10.716924 10.868730 11.430037 8.737594 9.152846 6.508402 4.970622 3.438271 2.179228 3.924089 1.093741 3.446739 2.174937 6.710160 11.347614 11.603414 12.523662 8.265164 8.090715 9.624869 8.890449 8.395980 10.099516 4.738879 4.756202 2.492171 5.017938 0.000000 2.926990 4.565251 8.195279 6.844341 8.015732 8.207854 9.132019 9.489692 10.290072 10.458233 7.308076 9.303525 7.020640 5.879710 3.440385 3.931971 2.177120 3.446126 1.093619 2.179918 5.912076 9.845516 11.181917 11.456805 6.417086 7.073665 7.960916 9.514977 8.490456 10.226737 6.128917 6.144113 5.025199 2.520970 4.346326 0.000000 C16H16ClNO2 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 0 273.62969999999984 AuxInfo=1/0/N:11,12,10,8,9,18,19,16,17,14,6,7,20,15,13,5,1,4,3,2/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:36ClOO1NC3C3C3C3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s7;s3s4;s2s13;s2;s15;s15;s16;s17;s1s18s19;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8424674 0.1033867 0.0962073 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61892 LenC2= 10176 LenP2D= 32217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1283.04724701379 -1282.96611649941 0.081130514373 -1283.23353817670 -0.267421677290 -1283.24838536013 -0.014847183427 -1283.40409609322 -0.155710733087 -1283.41271557955 -0.008619486337 -1283.41367136185 -0.000955782300 -1283.41399227020 -0.000320908343 -1283.41401036305 -0.000018092857 -1283.41401287552 -0.000002512471 -1283.41404911045 -0.000036234921 -1283.41405430263 -0.000005192182 -1283.41405335345 0.000000949180 -1283.41405449087 -0.000001137420 -1283.41405449366 -0.000000002789 -1283.41405449387 -0.000000000209 -1283.41405449393 -0.000000000068 -1283.41405449394 -0.000000000007 -1283.41405449 18 1.278003931021e+03 -6.026088971902e+03 1.956778778909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.82D+02 8.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.29D+02 1.76D+00. 108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.39D-01 1.40D-01. 108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.58D-04 3.16D-03. 78 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.82D-07 3.57D-05. 11 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.89D-11 4.83D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 4.36D-15 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.593 2.317 190.003 -8.259 -3.823 111.142 474.589 4.066 385.390 -15.411 -26.288 192.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3413.400S 2018-04-16T16:50:03.000+02:00 -100.70841 -18.82179 -18.74390 -14.04025 -10.01513 -9.99100 -9.98086 -9.97460 -9.94699 -9.93576 -9.93530 -9.93361 -9.93100 -9.92091 -9.91829 -9.90489 -9.90358 -9.90152 -9.90123 -9.88207 -9.18742 -7.01324 -6.99937 -6.99913 -0.99796 -0.95579 -0.86456 -0.81953 -0.77863 -0.77052 -0.71461 -0.71303 -0.70506 -0.68288 -0.65670 -0.63235 -0.61387 -0.58595 -0.56573 -0.55478 -0.53525 -0.51274 -0.50737 -0.49043 -0.45983 -0.45379 -0.44326 -0.43482 -0.42589 -0.41866 -0.41184 -0.40234 -0.38335 -0.37829 -0.37500 -0.36540 -0.36079 -0.36008 -0.35754 -0.35298 -0.34986 -0.34728 -0.32945 -0.32253 -0.31633 -0.30631 -0.30461 -0.29990 -0.27509 -0.27474 -0.25355 -0.25189 -0.21683 -0.21438 -0.21252 -0.20541 -0.06479 -0.05055 -0.04773 -0.03242 -0.02101 -0.01950 0.02345 0.06663 0.07757 0.07885 0.08270 0.09450 0.09747 0.10961 0.11585 0.12371 0.13148 0.13408 0.13697 0.14022 0.14429 0.15276 0.15740 0.16745 0.16834 0.17242 0.17868 0.18449 0.18776 0.19184 0.19935 0.20939 0.21981 0.22232 0.23897 0.24349 0.24481 0.25227 0.25867 0.27148 0.27616 0.27995 0.29411 0.29832 0.30170 0.31257 0.31482 0.31886 0.32489 0.33335 0.33749 0.34380 0.34777 0.35192 0.36195 0.37035 0.37204 0.37621 0.37815 0.38513 0.38770 0.39238 0.39887 0.40186 0.40297 0.40959 0.41374 0.42311 0.42768 0.43328 0.43500 0.44432 0.44925 0.46660 0.46904 0.48344 0.49456 0.50723 0.51418 0.53022 0.54250 0.57477 0.58692 0.59322 0.59817 0.60956 0.61682 0.61933 0.62779 0.64570 0.67291 0.67970 0.68150 0.70387 0.70695 0.72471 0.76210 0.77289 0.77482 0.79327 0.82541 0.83919 0.85861 0.86881 0.87456 0.89416 0.89737 0.91125 0.93367 0.93619 0.95303 0.96059 0.96778 0.97750 1.00751 1.02077 1.03499 1.06754 1.07183 1.07774 1.09134 1.10090 1.13188 1.14718 1.15607 1.16023 1.18309 1.21064 1.22764 1.25352 1.25716 1.29202 1.31016 1.33573 1.36058 1.43852 1.44444 1.49113 1.69372 1.78759 5.86959 5.90059 5.90414 8.79906 22.24413 22.31615 22.42789 22.48701 22.54591 22.55383 22.57484 22.59471 22.59774 22.62260 22.64643 22.66478 22.68436 22.69513 22.74812 22.79494 31.50684 41.53300 41.56296 217.70057 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 Cl O O N 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 -0.056591 -0.324270 -0.236079 -0.467334 0.168966 0.338103 0.362555 -0.420687 -0.412512 -0.231566 -0.830023 -0.823510 0.108209 -0.394341 0.417848 -0.324216 -0.367903 -0.206149 -0.182063 -0.120047 0.355954 0.233120 0.233416 0.226266 0.224108 0.244906 0.235322 0.287810 0.217800 0.220291 0.246959 0.249140 0.260211 0.250866 0.256737 0.258703 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 Cl O O N C C C C C C C C C C C C C C C C -0.056591 -0.324270 -0.236079 -0.111380 0.168966 0.338103 0.362555 -0.187567 -0.179096 -0.005301 -0.125687 -0.097608 0.108209 0.101759 0.417848 -0.064005 -0.117038 0.050588 0.076640 -0.120047 0.00000 -2.22371760e-02 6.51034768e-01 -3.82102808e-01 2.93593249e+02 2.31707951e+00 1.90002552e+02 -8.25925061e+00 -3.82334939e+00 1.11141995e+02 -5.6130 0.0008 0.0011 0.0014 3.1263 6.9968 18.7473 27.7695 37.7699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4028 27.7247 37.7620 55.3321 86.0743 97.1122 125.4687 133.3574 145.9163 151.1218 172.2273 197.8186 229.8160 251.3326 274.8841 307.0802 312.9652 318.8783 325.1799 415.7115 419.6924 435.8055 470.0017 497.4725 512.0365 517.5082 518.3316 537.3358 597.6182 601.8348 623.4389 650.3345 694.8365 703.6659 717.7348 748.0194 778.6906 805.0780 806.3780 822.1791 851.2205 900.2346 917.3104 932.1833 946.5179 951.8205 975.9355 987.8570 990.6074 991.9695 1002.2599 1040.9462 1044.9306 1053.7201 1073.2133 1097.6773 1111.2139 1176.6472 1178.0499 1199.7617 1204.8217 1215.4699 1248.2394 1262.7630 1281.8051 1291.9731 1337.9499 1370.6091 1375.2580 1399.1182 1400.1165 1404.4019 1438.8072 1448.9048 1455.2067 1459.3552 1469.7413 1475.3659 1483.3693 1487.3698 1509.1215 1587.9689 1603.3481 1604.0611 1606.8990 1635.6244 2964.3659 2978.4554 2982.0490 3042.4206 3049.4142 3059.9742 3088.0774 3090.3071 3122.9566 3133.3339 3157.7349 3158.1657 3159.8463 3176.8793 3180.2451 3470.8030 5.7845 3.9746 6.0976 6.1298 5.6750 4.1429 6.6017 8.0207 1.1641 2.2844 2.0672 1.5673 2.5621 6.5037 4.0331 4.6933 3.9364 4.9175 4.4085 3.0062 7.4823 5.5574 3.3482 2.7391 5.0323 3.1156 4.4436 4.2481 3.5706 4.4316 7.0423 7.6136 3.3030 1.7713 2.0476 4.7308 1.2193 6.5523 1.2704 1.5638 5.0597 1.3081 3.1604 1.3361 3.5561 1.3484 1.3621 2.2648 3.0088 3.9551 1.8192 1.6277 1.7333 1.5901 2.6138 1.7034 1.3079 1.1899 1.1642 2.8698 1.2750 3.9287 2.4057 1.7769 2.3510 1.2720 1.4235 6.4492 5.3730 1.2536 1.2489 3.6029 2.1310 1.2022 1.7282 1.0893 1.0730 2.0568 1.3805 1.2314 1.9679 7.3688 6.6307 5.8689 6.2633 7.3709 1.0416 1.0365 1.0559 1.0928 1.1061 1.0968 1.0997 1.0982 1.0857 1.0919 1.0995 1.0886 1.0882 1.0968 1.0976 1.0756 0.0012 0.0018 0.0051 0.0111 0.0248 0.0230 0.0612 0.0840 0.0146 0.0307 0.0361 0.0361 0.0797 0.2421 0.1795 0.2608 0.2272 0.2946 0.2747 0.3061 0.7765 0.6219 0.4358 0.3994 0.7774 0.4916 0.7034 0.7227 0.7513 0.9457 1.6127 1.8972 0.9396 0.5168 0.6215 1.5596 0.4356 2.5022 0.4867 0.6228 2.1600 0.6246 1.5668 0.6841 1.8771 0.7198 0.7644 1.3022 1.7396 2.2930 1.0767 1.0391 1.1151 1.0402 1.7737 1.2093 0.9515 0.9706 0.9519 2.4339 1.0904 3.4197 2.2085 1.6694 2.2758 1.2509 1.5014 7.1381 5.9873 1.4458 1.4425 4.1868 2.5992 1.4870 2.1562 1.3668 1.3656 2.6378 1.7898 1.6051 2.6407 10.9479 10.0431 8.8971 9.5286 11.6182 5.3928 5.4176 5.5322 5.9597 6.0601 6.0509 6.1788 6.1792 6.2384 6.3162 6.4593 6.3970 6.4017 6.5220 6.5407 7.6338 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