Gaussian 09 GINC-KIMIK2027 CBGUSER 000247112 EM64L-G09RevD.01 28-Jan-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 345.76009999999974 0 1 AuxInfo=1/0/N:23,25,22,24,20,21,17,19,15,16,12,14,18,9,11,13,8,10,5,7,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s2s4;s4;s3;s6;s8;s5;s10;s7;s12s13;s11s14;s8;s1s9;s10;s11;s13;s17;s20s22;s19;s21s24;s9;s9;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25859.inp" -scrdir="/scratch/" chk=000247112.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 000247112 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 18 6 7 4 5 9 7 8 6 12 10 14 11 17 18 26 27 13 19 16 20 15 28 15 21 16 29 30 31 22 32 33 34 24 35 23 36 25 37 23 38 39 25 40 41 1.7905 1.7533 1.7533 1.4496 1.4491 1.4971 1.3796 1.4444 1.3798 1.4336 1.4283 1.4197 1.4207 1.4305 1.5305 1.1148 1.1156 1.4221 1.4306 1.4329 1.431 1.3694 1.09 1.4327 1.4298 1.3707 1.0915 1.0908 1.0894 1.373 1.0917 1.1072 1.1072 1.3736 1.0913 1.3726 1.0892 1.3727 1.0893 1.4242 1.089 1.0894 1.4242 1.0897 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 4 4 5 3 3 7 3 3 6 2 2 5 2 2 4 4 4 11 3 3 3 18 18 26 6 6 13 8 8 16 5 5 15 10 10 15 7 7 16 12 12 13 11 11 14 8 8 22 1 1 1 9 9 33 10 10 24 11 11 23 13 13 25 17 17 23 20 20 22 19 19 25 21 21 24 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 5 9 9 7 8 8 6 12 12 5 10 10 4 14 14 11 17 17 18 26 27 26 27 27 13 19 19 16 20 20 15 28 28 15 21 21 16 29 29 13 30 30 14 31 31 22 32 32 9 33 34 33 34 34 24 35 35 23 36 36 25 37 37 23 38 38 22 39 39 25 40 40 24 41 41 101.441 116.7035 113.7369 113.5365 122.8168 117.6613 119.4875 124.1589 115.9363 119.8685 119.7186 118.6406 121.6243 121.0048 117.0249 121.9669 118.302 122.8717 118.8172 113.763 107.7857 108.2023 110.2994 110.0517 106.4452 118.0308 123.1107 118.8577 120.0661 119.2447 120.6836 119.7727 118.7913 121.4311 119.5797 119.4048 121.0147 119.4504 119.4858 121.0626 121.1053 120.4703 118.4232 120.6086 118.6025 120.7833 120.6984 118.7267 120.5601 107.8132 107.9301 107.9703 112.5236 112.4167 108.0042 120.4289 119.6353 119.934 120.5624 118.588 120.8493 120.4693 118.6726 120.8581 120.3911 120.8023 118.8054 120.233 120.9262 118.8391 120.6717 120.6298 118.6984 120.1638 120.9741 118.8619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 7 7 6 6 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 12 12 3 3 6 6 2 2 5 5 2 2 4 4 4 4 17 17 4 4 11 11 3 3 3 26 26 26 27 27 27 6 6 19 19 6 6 13 13 8 8 20 20 8 8 16 16 5 5 28 28 10 10 21 21 10 10 15 15 7 7 29 29 8 8 32 32 10 10 35 35 11 11 36 36 13 13 37 37 17 17 38 38 19 19 40 40 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 6 6 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 16 16 16 16 20 20 20 20 15 15 15 15 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 5 10 4 14 7 8 7 8 6 12 6 12 18 26 27 18 26 27 2 14 2 14 11 17 11 17 2 10 2 10 15 28 15 28 13 19 13 19 16 29 16 29 16 20 16 20 22 32 22 32 1 33 34 1 33 34 1 33 34 15 21 15 21 24 35 24 35 14 31 14 31 23 36 23 36 13 30 13 30 12 30 12 30 25 37 25 37 11 31 11 31 23 38 23 38 25 40 25 40 22 39 22 39 24 41 24 41 20 39 20 39 21 41 21 41 -29.1832 152.2691 27.4733 -153.1954 -30.5905 147.2633 104.6052 -77.541 28.5732 -149.225 -106.7095 75.4924 -70.8751 166.4871 51.7501 65.7591 -56.8787 -171.6157 -0.4987 -179.7966 -178.3149 2.3873 178.1832 -2.9287 -3.889 174.9992 4.4698 -177.0271 -177.8137 0.6895 178.3254 -0.8781 0.4265 -178.777 176.9598 -2.7021 -1.5589 178.7791 -178.6301 0.9698 0.6943 -179.7057 2.4457 -178.4122 -176.4884 2.6537 178.9443 -2.4473 -2.173 176.4354 -179.3793 -60.4774 61.7329 -58.1332 60.7686 -177.0211 59.0175 177.9194 -59.8703 1.3358 -178.9947 -178.9875 0.682 179.0697 -1.4281 -0.5896 178.9126 0.5846 179.7397 -178.545 0.6102 -1.3125 178.9094 177.8241 -1.954 -0.6267 179.7833 178.5553 -1.0348 -0.2736 179.3247 -179.9377 -0.3394 -0.2753 179.7605 179.3893 -0.5748 -2.1898 178.6736 178.2167 -0.9199 0.2963 179.8998 -178.2865 1.317 0.0817 179.9591 -179.4191 0.4583 -0.5834 179.8931 179.1897 -0.3338 -0.2388 179.9298 179.7245 -0.1069 1.1072 -179.3594 -178.5041 1.0293 0.3404 -179.8247 -179.5394 0.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 18145 NPrTT= 91522 LenC2= 15469 LenP2D= 48048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00366 0.00747 0.01455 0.01601 0.01695 0.01703 0.01712 0.01716 0.01735 0.01766 0.01797 0.01818 0.01912 0.01924 0.01943 0.01947 0.01952 0.01997 0.02018 0.02033 0.02069 0.02072 0.02082 0.02102 0.02103 0.02159 0.02163 0.02171 0.02196 0.02263 0.02267 0.02297 0.03352 0.04304 0.05176 0.05477 0.05806 0.08986 0.12433 0.15333 0.15722 0.15829 0.15996 0.15996 0.15998 0.15998 0.15999 0.16000 0.16001 0.16013 0.16026 0.16086 0.16115 0.18991 0.21460 0.21945 0.22001 0.22035 0.22329 0.22425 0.22657 0.22684 0.22910 0.23336 0.23956 0.24371 0.24389 0.24496 0.24741 0.25007 0.25482 0.26085 0.28486 0.29262 0.29565 0.32008 0.32171 0.32877 0.32925 0.33059 0.34647 0.34669 0.34681 0.34723 0.34811 0.34853 0.34886 0.34891 0.34901 0.34921 0.34938 0.35006 0.36650 0.36799 0.37121 0.37736 0.38645 0.38837 0.39069 0.39531 0.39720 0.39982 0.40938 0.41166 0.41375 0.41603 0.42193 0.43816 0.44411 0.47800 0.48426 0.48476 0.49662 0.49807 0.49925 0.53064 RFO step: Lambda=-1.00585022D-07. 1 2 0.00099816 0.00000076 0.00000068 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.58587 3.48672 3.47318 2.71116 2.71444 2.80721 2.65051 2.73582 2.65176 2.71077 2.71553 2.69487 2.74079 2.71112 2.90830 2.08702 2.08157 2.74396 2.71072 2.70978 2.70977 2.63049 2.06912 2.70993 2.70737 2.63485 2.06863 2.07108 2.07061 2.63997 2.06750 2.07758 2.07741 2.64019 2.06978 2.63811 2.07212 2.63906 2.07211 2.70299 2.07012 2.06971 2.70302 2.07006 2.06975 1.71038 2.07768 2.08678 2.06510 2.10195 2.10228 2.07794 2.11873 2.08168 2.08252 2.05864 2.09987 2.12347 2.07908 2.07617 2.12727 2.07360 2.14045 2.06903 1.92542 1.92441 1.91065 1.91191 1.90920 1.88168 2.06190 2.15041 2.07053 2.08728 2.07901 2.11631 2.10503 2.07132 2.10680 2.08118 2.07946 2.12255 2.08916 2.08244 2.11135 2.11105 2.09649 2.07549 2.10487 2.07933 2.09870 2.10999 2.07688 2.09546 1.90124 1.84360 1.85020 1.96489 1.96096 1.93511 2.10823 2.07829 2.09659 2.11165 2.07034 2.10111 2.11109 2.07105 2.10105 2.10309 2.09299 2.08703 2.09194 2.10055 2.09048 2.10443 2.09218 2.08656 2.09260 2.10056 2.09001 -0.63498 2.55848 0.60225 -2.57775 -0.71520 2.37755 2.07486 -1.11556 0.67453 -2.44251 -2.11990 1.04624 -1.52929 2.63983 0.57252 1.26330 -0.85077 -2.91808 -0.02308 -3.12510 -3.11651 0.06465 3.07248 -0.08487 -0.11728 3.00855 0.09684 -3.09736 -3.06931 0.01967 3.14067 0.00770 0.02311 -3.10986 3.03965 -0.07332 -0.04811 3.12210 -3.07382 0.04479 0.02826 -3.13631 0.08067 -3.09744 -3.04581 0.05926 3.11220 -0.07387 -0.04512 3.05199 -3.13106 -1.09222 1.10748 -1.00956 1.02927 -3.05421 1.04945 3.08829 -0.99520 0.03495 -3.11006 -3.13392 0.00425 3.10791 -0.04656 -0.00493 3.12379 0.01130 3.12723 -3.09297 0.02295 -0.02756 3.12851 3.07689 -0.05023 -0.03578 3.12516 3.09702 -0.02523 0.00608 3.12855 -3.13200 -0.00953 0.00122 -3.13975 3.13931 -0.00167 -0.06637 3.10117 3.09859 -0.01705 -0.00182 3.12704 -3.09846 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-0.00005 0.00005 -0.00002 0.00003 -0.00006 0.00000 0.00001 -0.00009 0.00004 -0.00006 0.00000 -0.00005 0.00004 -0.00002 -0.00051 0.00043 0.00046 -0.00008 -0.00008 -0.00012 -0.00003 -0.00002 0.00004 -0.00006 -0.00003 -0.00006 0.00017 0.00000 0.00014 0.00001 -0.00006 0.00013 -0.00002 -0.00004 -0.00009 0.00007 0.00001 -0.00005 -0.00003 0.00005 0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00006 0.00001 0.00008 0.00001 0.00005 0.00002 -0.00008 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00017 0.00011 0.00010 0.00023 0.00001 0.00004 -0.00005 -0.00002 0.00007 -0.00005 0.00011 -0.00012 0.00001 0.00010 -0.00013 0.00003 0.00005 -0.00004 -0.00002 -0.00009 0.00045 -0.00018 -0.00005 -0.00015 0.00002 0.00002 0.00001 -0.00004 -0.00009 -0.00004 0.00013 0.00009 -0.00004 -0.00006 -0.00003 -0.00005 0.00007 0.00002 0.00005 -0.00007 -0.00005 -0.00008 0.00012 0.00001 0.00013 -0.00015 0.00001 -0.00002 0.00001 0.00013 0.00019 0.00023 -0.00021 -0.00024 -0.00003 0.00006 0.00003 -0.00009 0.00004 0.00003 -0.00006 0.00007 -0.00002 -0.00006 -0.00001 -0.00009 0.00009 0.00001 -0.00008 0.00007 -0.00002 -0.00009 0.00011 -0.00003 -0.00007 0.00010 0.00017 0.00036 -0.00024 -0.00036 -0.00006 -0.00002 0.00139 0.00143 -0.00003 -0.00009 -0.00143 -0.00150 -0.00230 -0.00248 -0.00266 -0.00089 -0.00106 -0.00125 0.00013 0.00025 0.00009 0.00021 -0.00022 -0.00026 -0.00018 -0.00022 0.00002 -0.00018 0.00009 -0.00011 0.00017 0.00026 0.00011 0.00020 -0.00015 -0.00015 0.00005 0.00004 0.00005 -0.00004 -0.00008 -0.00017 0.00001 0.00003 0.00005 0.00007 -0.00004 0.00002 -0.00008 -0.00002 0.00007 0.00026 -0.00015 0.00054 0.00073 0.00032 0.00045 0.00063 0.00023 0.00002 0.00005 0.00002 0.00005 -0.00007 -0.00008 -0.00007 -0.00008 0.00013 0.00013 0.00011 0.00011 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00004 -0.00013 -0.00013 -0.00002 -0.00003 -0.00005 -0.00006 -0.00001 0.00002 0.00002 0.00005 -0.00010 -0.00010 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00006 0.00005 0.00002 0.00006 0.00003 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00001 0.00007 0.00003 -0.00001 -0.00005 0.00003 -0.00001 3.58536 3.48715 3.47364 2.71108 2.71436 2.80709 2.65049 2.73580 2.65179 2.71071 2.71550 2.69481 2.74096 2.71112 2.90844 2.08704 2.08151 2.74409 2.71070 2.70974 2.70968 2.63056 2.06914 2.70988 2.70735 2.63490 2.06864 2.07107 2.07062 2.64003 2.06751 2.07757 2.07743 2.64026 2.06979 2.63819 2.07213 2.63911 2.07213 2.70291 2.07013 2.06971 2.70298 2.07007 2.06976 1.71021 2.07780 2.08688 2.06533 2.10196 2.10232 2.07789 2.11871 2.08175 2.08247 2.05875 2.09975 2.12347 2.07918 2.07604 2.12730 2.07366 2.14041 2.06901 1.92533 1.92486 1.91047 1.91186 1.90905 1.88169 2.06192 2.15042 2.07050 2.08719 2.07897 2.11644 2.10512 2.07129 2.10674 2.08115 2.07941 2.12262 2.08919 2.08248 2.11128 2.11100 2.09641 2.07561 2.10488 2.07947 2.09855 2.11000 2.07686 2.09547 1.90137 1.84379 1.85043 1.96468 1.96071 1.93508 2.10830 2.07833 2.09649 2.11168 2.07037 2.10104 2.11116 2.07103 2.10099 2.10308 2.09291 2.08713 2.09195 2.10046 2.09056 2.10441 2.09209 2.08667 2.09257 2.10049 2.09011 -0.63481 2.55884 0.60200 -2.57811 -0.71526 2.37753 2.07625 -1.11414 0.67451 -2.44260 -2.12133 1.04474 -1.53159 2.63735 0.56986 1.26241 -0.85183 -2.91933 -0.02295 -3.12485 -3.11643 0.06487 3.07227 -0.08513 -0.11746 3.00833 0.09686 -3.09754 -3.06922 0.01956 3.14084 0.00796 0.02322 -3.10967 3.03950 -0.07347 -0.04806 3.12215 -3.07378 0.04475 0.02819 -3.13647 0.08068 -3.09741 -3.04576 0.05933 3.11216 -0.07385 -0.04520 3.05197 -3.13099 -1.09196 1.10733 -1.00902 1.03000 -3.05389 1.04990 3.08892 -0.99497 0.03497 -3.11002 -3.13390 0.00430 3.10784 -0.04664 -0.00500 3.12371 0.01143 3.12736 -3.09286 0.02307 -0.02757 3.12851 3.07689 -0.05021 -0.03583 3.12512 3.09688 -0.02536 0.00606 3.12853 -3.13205 -0.00958 0.00121 -3.13973 3.13933 -0.00162 -0.06647 3.10107 3.09858 -0.01707 -0.00179 3.12704 -3.09850 0.03034 0.00020 3.13641 -3.12837 0.00783 -0.01979 -3.13890 3.10706 -0.01204 -0.00608 3.14061 3.13485 -0.00164 0.03506 -3.12890 -3.09382 0.02541 0.00542 -3.14125 -3.13080 0.00572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000014 0.004431 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.422708e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 18 6 7 4 5 9 7 8 6 12 10 14 11 17 18 26 27 13 19 16 20 15 28 15 21 16 29 30 31 22 32 33 34 24 35 23 36 25 37 23 38 39 25 40 41 1.8976 1.8451 1.8379 1.4347 1.4364 1.4855 1.4026 1.4477 1.4032 1.4345 1.437 1.4261 1.4504 1.4347 1.539 1.1044 1.1015 1.452 1.4345 1.434 1.4339 1.392 1.0949 1.434 1.4327 1.3943 1.0947 1.096 1.0957 1.397 1.0941 1.0994 1.0993 1.3971 1.0953 1.396 1.0965 1.3965 1.0965 1.4304 1.0955 1.0952 1.4304 1.0954 1.0953 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 4 4 5 3 3 7 3 3 6 2 2 5 2 2 4 4 4 11 3 3 3 18 18 26 6 6 13 8 8 16 5 5 15 10 10 15 7 7 16 12 12 13 11 11 14 8 8 22 1 1 1 9 9 33 10 10 24 11 11 23 13 13 25 17 17 23 20 20 22 19 19 25 21 21 24 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 5 9 9 7 8 8 6 12 12 5 10 10 4 14 14 11 17 17 18 26 27 26 27 27 13 19 19 16 20 20 15 28 28 15 21 21 16 29 29 13 30 30 14 31 31 22 32 32 9 33 34 33 34 34 24 35 35 23 36 36 25 37 37 23 38 38 22 39 39 25 40 40 24 41 41 97.9976 119.0424 119.5637 118.3215 120.433 120.4516 119.0573 121.3945 119.2714 119.3194 117.9514 120.3139 121.6657 119.1224 118.9558 121.8837 118.8087 122.6386 118.5468 110.3182 110.2603 109.4723 109.5444 109.3892 107.812 118.1381 123.2094 118.6328 119.5921 119.1182 121.2557 120.6092 118.6781 120.7108 119.2426 119.1441 121.613 119.7003 119.3149 120.9715 120.9542 120.1199 118.9168 120.6 119.1371 120.2465 120.8932 118.9965 120.0611 108.9331 105.6305 106.0088 112.58 112.3545 110.8737 120.793 119.0774 120.1255 120.9885 118.6217 120.3846 120.9566 118.6624 120.381 120.498 119.9197 119.5783 119.8593 120.3524 119.7758 120.5751 119.873 119.5512 119.8971 120.3532 119.749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 7 7 6 6 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 12 12 3 3 6 6 2 2 5 5 2 2 4 4 4 4 17 17 4 4 11 11 3 3 3 26 26 26 27 27 27 6 6 19 19 6 6 13 13 8 8 20 20 8 8 16 16 5 5 28 28 10 10 21 21 10 10 15 15 7 7 29 29 8 8 32 32 10 10 35 35 11 11 36 36 13 13 37 37 17 17 38 38 19 19 40 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 6 6 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 16 16 16 16 20 20 20 20 15 15 15 15 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 5 10 4 14 7 8 7 8 6 12 6 12 18 26 27 18 26 27 2 14 2 14 11 17 11 17 2 10 2 10 15 28 15 28 13 19 13 19 16 29 16 29 16 20 16 20 22 32 22 32 1 33 34 1 33 34 1 33 34 15 21 15 21 24 35 24 35 14 31 14 31 23 36 23 36 13 30 13 30 12 30 12 30 25 37 25 37 11 31 11 31 23 38 23 38 25 40 25 40 22 39 22 39 24 41 24 41 20 39 20 39 21 41 21 -36.3816 146.59 34.5062 -147.694 -40.9782 136.2237 118.881 -63.9171 38.6479 -139.9456 -121.4615 59.9451 -87.6217 151.2513 32.8031 72.3816 -48.7455 -167.1937 -1.3224 -179.0551 -178.563 3.7043 176.0403 -4.863 -6.7196 172.3771 5.5484 -177.4656 -175.8588 1.1272 179.9473 0.4411 1.3243 -178.1819 174.1591 -4.2009 -2.7567 178.8833 -176.1171 2.5665 1.6193 -179.6972 4.622 -177.4704 -174.5121 3.3955 178.3161 -4.2326 -2.585 174.8664 -179.3963 -62.5796 63.4541 -57.8436 58.9731 -174.9932 60.1291 176.9458 -57.0205 2.0027 -178.1934 -179.5607 0.2432 178.07 -2.6677 -0.2823 178.98 0.6474 179.1768 -177.2143 1.3152 -1.5791 179.2504 176.2925 -2.878 -2.0501 179.0585 177.446 -1.4454 0.3484 179.2529 -179.4504 -0.5459 0.07 -179.8945 179.8691 -0.0955 -3.8028 177.6841 177.5359 -0.9772 -0.1045 179.1665 -177.5288 1.7421 0.0086 179.7019 -179.246 0.4473 -1.1316 -179.8452 178.0244 -0.6892 -0.3478 179.9423 179.6161 -0.0937 2.0068 -179.2721 -177.2667 1.4544 0.3111 -179.9773 -179.3832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76009999999974 AuxInfo=1/0/N:23,25,22,24,20,21,17,19,15,16,12,14,18,9,11,13,8,10,5,7,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s2s4;s4;s3;s6;s8;s5;s10;s7;s12s13;s11s14;s8;s1s9;s10;s11;s13;s17;s20s22;s19;s21s24;s9;s9;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341525 0.000000 4.079847 3.081538 0.000000 4.720341 2.732964 1.449645 0.000000 4.677848 2.716001 1.449136 2.467690 0.000000 5.270833 1.753301 2.499883 2.941291 1.379834 0.000000 5.268800 1.753265 2.484446 1.379591 2.924064 2.714316 0.000000 5.364508 4.071644 2.476239 1.444369 3.712043 4.338377 2.439500 0.000000 2.687936 3.912490 1.497129 2.467817 2.464576 3.471475 3.444363 3.189377 0.000000 6.292736 2.741307 3.806299 4.337100 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0.54164 0.93431 0.86916 0.82990 0.11382 0.21941 0.17072 1.17431 0.81377 0.75514 0.44631 0.92012 0.86310 0.84129 -0.10541 -0.06796 -0.03823 1.17432 0.81400 0.74995 0.53632 0.92155 0.88898 0.82887 0.03148 0.15152 0.22829 1.17434 0.81396 0.75153 0.54980 0.92848 0.85979 0.84434 0.17746 0.16712 0.20764 1.17434 0.81397 0.75238 0.55615 0.92585 0.89182 0.81336 0.19360 0.15956 0.19981 1.17433 0.81396 0.75305 0.53076 0.93036 0.88681 0.81716 0.07863 0.21691 0.16990 1.17436 0.81410 0.73083 0.77529 0.96608 0.79823 0.87031 0.27147 0.11028 0.11225 1.17433 0.81398 0.75165 0.53351 0.92841 0.86327 0.84411 0.08656 0.16911 0.22643 1.17435 0.81396 0.75359 0.54126 0.90757 0.90111 0.82075 0.11130 0.20734 0.20531 1.17435 0.81396 0.75395 0.53717 0.91089 0.87481 0.84435 0.08918 0.20400 0.22616 1.17438 0.81409 0.75428 0.52614 0.91798 0.88181 0.82369 0.01292 0.13653 0.21354 1.17437 0.81412 0.75418 0.52400 0.92914 0.87655 0.81923 0.15537 0.03640 0.16054 1.17438 0.81409 0.75478 0.52421 0.92547 0.86728 0.82866 0.02832 0.17446 0.15419 1.17437 0.81412 0.75421 0.52437 0.93711 0.85900 0.82872 0.15772 0.07278 0.12605 0.51027 0.23902 0.50896 0.22438 0.51619 0.22320 0.51578 0.22993 0.51783 0.23873 0.51802 0.23413 0.51608 0.21280 0.50773 0.20745 0.50756 0.20969 0.51613 0.23025 0.51923 0.23598 0.51909 0.23394 0.51906 0.24695 0.51885 0.24780 0.51862 0.24801 0.51894 0.24692 -0.1028 1.1399 1.4846 1.8746 -136.3769 -156.8342 -163.1409 3.2901 0.3065 -16.5511 15.7404 -4.7169 -11.0235 3.2901 0.3065 -16.5511 -17.4350 116.6256 108.8276 2.8258 60.5372 73.7297 -7.8162 33.5715 51.5394 -2.5081 -8026.5484 -2886.1089 -1860.3733 70.6312 75.7978 144.8580 -349.1835 39.0279 -263.2936 -1871.1870 -1795.2236 -809.2314 -210.3764 26.0486 49.3412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76009999999974 AuxInfo=1/0/N:23,25,22,24,20,21,17,19,15,16,12,14,18,9,11,13,8,10,5,7,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s2s4;s4;s3;s6;s8;s5;s10;s7;s12s13;s11s14;s8;s1s9;s10;s11;s13;s17;s20s22;s19;s21s24;s9;s9;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.772702 0.000000 4.158677 3.046330 0.000000 4.980004 2.802570 1.434683 0.000000 4.856025 2.792964 1.436419 2.474364 0.000000 5.626904 1.845095 2.476374 2.977094 1.403250 0.000000 5.705060 1.837925 2.462546 1.402592 2.970859 2.779563 0.000000 5.582071 4.152484 2.501913 1.447731 3.689215 4.351275 2.456751 0.000000 2.804350 4.082868 1.485511 2.523514 2.508921 3.609600 3.595112 3.197954 0.000000 6.679447 2.854094 3.799975 4.367083 2.480164 1.436998 4.075269 5.687387 4.846791 0.000000 6.656297 4.669290 3.813032 2.494625 4.897762 5.282478 2.831997 1.450365 4.524346 6.582001 0.000000 5.291925 4.136557 2.477094 3.684410 1.434480 2.449126 4.354144 4.654861 3.117199 2.860290 5.967468 0.000000 6.974032 4.189939 4.296333 5.154076 2.860346 2.478192 5.182716 6.361040 5.170070 1.452040 7.422650 2.459180 0.000000 6.788339 2.819479 3.781661 2.472632 4.360631 4.062748 1.426064 2.860617 4.821949 5.219497 2.456789 5.706482 6.403600 0.000000 6.326833 4.672150 3.755659 4.852106 2.455368 2.830649 5.267914 5.898487 4.428016 2.489836 7.129666 1.391995 1.434033 6.581028 0.000000 7.177084 4.120647 4.292202 2.858007 5.147115 5.145001 2.438864 2.492757 5.178619 6.363429 1.433953 6.389331 7.419597 1.394301 7.402484 0.000000 5.591775 5.326210 2.950574 2.528755 4.158652 5.148720 3.784806 1.434664 3.242462 6.415983 2.480027 4.747774 6.812005 4.290834 6.064321 3.789486 0.000000 1.897560 3.916051 2.482537 3.306273 3.142376 3.801835 3.913096 4.217928 1.539008 4.966673 5.326400 3.904257 5.459075 5.111032 4.982681 5.684475 4.558305 0.000000 7.716660 3.179899 5.001728 5.323109 3.806653 2.525980 4.687051 6.653399 6.071793 1.434453 7.338849 4.294075 2.482395 5.586537 3.790373 6.857754 7.551805 5.994161 0.000000 7.508010 6.103216 4.986289 3.801606 6.137009 6.644552 4.265794 2.486730 5.507589 7.927303 1.433947 7.069067 8.678512 3.771041 8.271232 2.499238 2.834722 6.409430 8.719393 0.000000 8.203094 5.337098 5.729000 6.552449 4.292921 3.786234 6.478879 7.750831 6.566532 2.487417 8.764490 3.773879 1.432680 7.621137 2.502575 8.685759 8.197569 6.773455 2.837163 10.017275 0.000000 6.586306 6.585120 4.345607 3.800819 5.542569 6.508374 4.918025 2.463336 4.510427 7.757821 2.846581 6.058107 8.134746 5.123163 7.352381 4.278544 1.397013 5.778406 8.862703 2.446047 9.496177 0.000000 7.477200 6.921228 5.202451 4.306499 6.408378 7.165934 5.117535 2.859547 5.506091 8.441272 2.463015 7.115639 8.995341 4.917883 8.375666 3.775436 2.454753 6.600626 9.396270 1.396027 10.348743 1.430360 0.000000 8.809555 4.571788 6.241797 6.656160 4.941913 3.794029 6.066885 7.960665 7.261856 2.462030 8.665521 5.126697 2.846481 6.930383 4.280390 8.189056 8.785997 7.179718 1.397130 10.023051 2.446964 10.090386 10.665508 0.000000 9.031109 5.495807 6.553979 7.192427 5.143757 4.294836 6.852178 8.451195 7.479788 2.859066 9.314086 4.921105 2.461956 7.851258 3.778440 9.025719 9.078065 7.524125 2.455813 10.621806 1.396531 10.381871 11.106044 1.430378 0.000000 2.947500 4.853271 2.136047 3.395968 2.728389 3.997812 4.516691 3.979616 1.104406 5.026978 5.385306 2.785996 5.034767 5.792973 4.051955 6.137249 3.712232 2.173816 6.358465 6.273127 6.364377 4.914042 6.085226 7.417901 7.424516 0.000000 2.965791 4.724234 2.123918 2.648327 3.414742 4.497423 3.849249 2.817733 1.101520 5.807211 4.062178 4.034351 6.176431 4.851955 5.396665 4.918785 2.631908 2.169673 7.001567 4.838828 7.588165 3.727010 4.707426 8.236953 8.498941 1.782503 0.000000 5.110864 4.974952 2.678279 3.946231 2.182680 3.431637 4.892994 4.645753 2.955724 3.954533 6.045718 1.094933 3.455608 6.210657 2.166403 6.695460 4.407023 4.001700 5.388310 6.988619 4.665619 5.623588 6.822333 6.197093 5.899048 2.325147 3.718819 0.000000 7.494369 2.926313 4.643681 3.450865 5.014679 4.428932 2.181877 3.954570 5.699577 5.404245 3.455751 6.379532 6.710557 1.094670 7.100356 2.171009 5.383733 5.796963 5.486195 4.665680 7.811142 6.192971 5.897165 6.776787 7.846576 6.672834 5.817469 7.004171 0.000000 6.894892 5.767563 4.636497 5.791327 3.450356 3.926613 6.310045 6.727066 5.142950 3.478919 8.002324 2.160998 2.185753 7.616269 1.095971 8.372031 6.713731 5.755582 4.664898 9.063298 2.727471 7.932088 9.042596 4.913607 4.118681 4.569609 6.071874 2.501275 8.164509 0.000000 8.117050 4.981728 5.387466 3.953510 6.218897 6.132514 3.436693 3.481740 6.238970 7.289622 2.187890 7.461536 8.392526 2.164210 8.439584 1.095718 4.663273 6.687559 7.657962 2.724874 9.613188 4.910734 4.115010 8.959792 9.868398 7.208704 5.918261 7.774311 2.509632 9.411448 0.000000 5.135384 5.411405 2.611293 2.759481 3.701208 4.893429 4.141637 2.185643 2.711178 6.079069 3.468868 4.019279 6.272070 4.933059 5.355777 4.668277 1.094075 4.190750 7.336753 3.927708 7.643139 2.163309 3.446977 8.500657 8.640659 2.893258 2.254962 3.504537 6.005872 5.902351 5.618379 0.000000 2.435901 3.706552 2.793576 3.787950 2.918679 3.366247 4.188852 4.919758 2.208306 4.310914 6.047350 3.563216 4.746244 5.483818 4.402812 6.262801 5.334387 1.099410 5.291003 7.230937 5.968994 6.632672 7.481304 6.381129 6.678749 2.540931 3.103360 3.858247 6.044321 5.175156 7.279422 4.883867 0.000000 2.441275 3.568953 2.797107 3.141588 3.594970 3.981414 3.474198 4.030810 2.205448 5.237423 4.896739 4.629091 5.978896 4.486969 5.693956 5.072373 4.634382 1.099320 6.088608 6.012985 7.296678 5.789135 6.390863 7.357884 7.895496 3.104533 2.521635 4.843418 5.097369 6.566629 6.000243 4.524408 1.810657 0.000000 7.813622 2.713226 5.134898 5.200065 4.161620 2.765127 4.309740 6.518808 6.233706 2.187326 7.021850 4.940288 3.474093 5.014352 4.672197 6.352954 7.578886 6.043936 1.095279 8.422617 3.932358 8.853437 9.237852 2.165100 3.449599 6.694232 7.080066 6.016229 4.739508 5.623474 7.063516 7.510266 5.430230 5.938567 0.000000 8.395716 6.702077 5.949176 4.673942 7.055597 7.428761 4.893932 3.474615 6.505971 8.683244 2.182876 8.050383 9.521556 4.105186 9.210802 2.716565 3.931136 7.299423 9.355163 1.096520 10.829880 3.445191 2.167897 10.656713 11.343645 7.319038 5.843292 8.029175 4.818008 10.032974 2.481238 5.023841 8.113541 6.796145 8.961801 0.000000 8.633787 6.314090 6.331551 7.267741 4.921196 4.657476 7.346029 8.390888 7.055730 3.475750 9.481770 4.109384 2.182183 8.527366 2.722666 9.521151 8.679811 7.347693 3.933659 10.674200 1.096513 9.942853 10.887884 3.446097 2.168308 6.691906 8.069754 4.818151 8.787560 2.487163 10.473177 8.025274 6.546564 7.984642 5.028841 11.531685 0.000000 6.908791 7.486755 4.996217 4.688446 6.138360 7.230041 5.896343 3.455032 4.979577 8.425184 3.941583 6.439429 8.644586 6.192727 7.720672 5.372708 2.162946 6.317513 9.609381 3.433072 9.978609 1.095460 2.189257 10.786801 10.959574 5.174828 4.170860 5.838352 7.268620 8.171989 5.986432 2.491630 7.171775 6.463909 9.689081 4.344439 10.322096 0.000000 8.339940 8.001054 6.271131 5.401584 7.475885 8.252801 6.186889 3.954681 6.500285 9.513864 3.457179 8.124432 10.036920 5.892541 9.380117 4.662517 3.441081 7.594306 10.466372 2.166494 11.377524 2.191220 1.095243 11.724110 12.149473 7.025888 5.642899 7.768981 6.822284 10.001317 4.817661 4.344208 8.507194 7.383660 10.303493 2.504119 11.887201 2.515115 0.000000 9.655604 5.157520 7.158826 7.452748 5.919875 4.684405 6.712185 8.752458 8.195283 3.453749 9.339087 6.197937 3.941852 7.427334 5.375779 8.724809 9.666948 8.022725 2.162525 10.704060 3.434032 10.951947 11.437632 1.095429 2.188953 8.417178 9.149420 7.275387 7.120754 5.991060 9.408342 9.451145 7.221719 8.104464 2.492470 11.261925 4.345437 11.695261 12.490735 0.000000 10.005461 6.552679 7.632124 8.281550 6.213478 5.390058 7.929501 9.526127 8.530709 3.954251 10.378495 5.896470 3.456133 8.893256 4.666753 10.071751 10.129644 8.556650 3.441729 11.675015 2.166974 11.420455 12.152235 2.190965 1.095264 8.425136 9.559341 6.824668 8.843325 4.823128 10.890075 9.670934 7.676998 8.946951 4.346073 12.385536 2.504560 11.973902 13.185965 2.514123 0.000000 0.2734282 0.1295993 0.1091445 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= 282 283 283 283 283 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 91522 LenC2= 15394 LenP2D= 47611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1759.08581059156 -1759.17919477223 -0.093384180661 -1759.34931778534 -0.170123013116 -1758.73705943962 0.612258345720 -1759.35608644740 -0.619027007774 -1759.42868710886 -0.072600661468 -1759.42892481082 -0.000237701956 -1759.42902290454 -0.000098093716 -1759.42902933616 -0.000006431623 -1759.42902973700 -0.000000400838 -1759.42912208825 -0.000092351257 -1759.42914085011 -0.000018761860 -1759.42913890932 0.000001940791 -1759.42914107313 -0.000002163810 -1759.42914108505 -0.000000011918 -1759.42914108627 -0.000000001218 -1759.42914108633 -0.000000000066 -1759.42914108642 -0.000000000084 -1759.42914108635 0.000000000065 -1759.42914109 19 1.753543493540e+03 -8.804613411006e+03 2.955502728733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. -4.04428356e-02 4.48480202e-01 5.84084390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007471753 -0.031377614 -0.019425373 -0.016510841 0.023027408 -0.040147691 -0.003960514 0.006248883 -0.017043658 0.009803336 -0.014801980 0.015850789 0.010256422 -0.016977866 0.017766453 -0.011056555 -0.005573652 0.011303972 0.013898303 0.005390345 0.003837956 -0.011531121 -0.006246740 0.002451021 0.007622607 -0.007084924 0.015505515 0.001527625 0.006397284 -0.004549930 0.011264268 0.012254140 -0.005040419 0.012584785 0.001729698 -0.004298525 -0.007129168 -0.009839655 0.010405657 -0.007934228 0.004411744 -0.004837946 -0.017385622 -0.000466390 0.003572632 0.015473974 -0.000612692 0.004437994 -0.017714351 -0.005247505 -0.004336303 -0.010501306 0.030257026 0.007111993 0.014865137 -0.000428983 -0.005132772 -0.006276527 0.011027432 -0.009074735 0.008701576 -0.011038819 0.006941872 0.014299184 -0.000799688 0.005848065 0.010444163 -0.010141492 0.009321029 -0.015911586 0.004132520 0.001217100 -0.011588989 0.010920767 -0.005930292 0.001495105 0.003763172 -0.004803869 -0.006999269 0.001449111 -0.002174768 0.002502117 -0.001232112 0.001323026 -0.001373407 0.001515574 -0.001130828 -0.001774629 -0.002157482 0.002273798 0.002335401 0.003479568 -0.001131216 -0.001711664 -0.000604743 0.000431687 0.003742542 -0.001369721 0.002262227 -0.000411770 -0.003017738 0.003492232 0.001548709 0.001292414 -0.001379794 0.002812766 0.003834106 -0.001071681 -0.002064918 -0.002819384 0.003144467 0.000564847 -0.003471367 0.002842163 0.004141804 0.000978561 0.000909188 -0.001160313 0.003243286 -0.002142850 -0.004359646 -0.000042492 0.001401818 0.040147691 0.009698338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1759.44770163988 -1759.44771845497 -0.000016815094 -1759.44771825153 0.000000203439 -1759.44771852060 -0.000000269068 -1759.44771854050 -0.000000019901 -1759.44771854397 -0.000000003467 -1759.44771854401 -0.000000000039 -1759.44771854410 -0.000000000096 -1759.44771854414 -0.000000000033 -1759.44771854 9 1.752383683336e+03 -8.724826722206e+03 2.916302452784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.682909 -88.107178 -14.036337 -9.959569 -9.959230 -9.952310 -9.950079 -9.947281 -9.946522 -9.930670 -9.929246 -9.926408 -9.925630 -9.920584 -9.918956 -9.916783 -9.915967 -9.915120 -9.914591 -9.914115 -9.913604 -9.913444 -9.913314 -9.912465 -9.911373 -9.161513 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13.871588 16.521057 16.529583 16.564554 29.837045 34.767518 57.409892 57.409729 57.406455 57.406777 57.408149 57.400532 57.399294 57.398411 57.407798 57.402955 57.408029 57.395795 57.402893 57.403349 57.403327 57.407084 57.398563 57.397566 57.388808 57.390461 57.380239 57.386950 80.069745 495.384934 561.732011 1.752383683336D+03 PT6702.200S 2018-01-28T22:09:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.017320 0.265165 -0.319131 0.403380 0.539114 -0.587251 -0.384742 0.197455 -0.396549 0.384817 0.419862 -0.418921 0.397541 -0.325292 -0.474457 -0.480852 -0.371878 -0.623188 -0.391355 -0.436544 -0.428821 -0.255348 -0.243903 -0.245839 -0.248459 0.250710 0.266669 0.260607 0.254287 0.243448 0.247849 0.271123 0.284825 0.282748 0.253626 0.244787 0.246974 0.233991 0.233356 0.233375 0.234142 0.00000 -9.95231 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22404 0.97398 1.01227 1.08049 0.92923 1.80132 1.78597 1.80013 0.22793 0.22910 0.22805 0.89970 0.70456 0.88395 0.95110 0.65156 0.94685 0.74105 1.22733 0.97832 1.00661 1.07736 0.88558 1.79055 1.80657 1.79814 0.21176 0.20948 0.21114 0.60301 0.80559 0.69340 0.33044 0.78719 0.61714 1.15908 0.83115 0.79620 0.79989 0.95353 0.94191 1.19692 0.11254 0.10614 0.45283 1.17433 0.81383 0.75466 0.33637 0.87676 0.84655 0.85635 -0.15383 -0.00838 0.09839 1.17435 0.81394 0.75700 0.33311 0.81889 0.88974 0.86858 -0.04928 -0.11499 -0.04331 1.17437 0.81369 0.73125 0.73899 0.90377 0.86523 0.81352 0.15921 0.23947 0.14049 1.17440 0.81379 0.73800 0.69236 0.82943 0.92748 0.82578 0.07359 0.11948 0.17831 1.17433 0.81375 0.75047 0.47994 0.89351 0.88845 0.82757 -0.08021 -0.03962 0.07468 1.17435 0.81413 0.73416 0.64270 0.95781 0.80649 0.86413 0.19116 0.11588 0.06075 1.17433 0.81377 0.75196 0.46724 0.89788 0.87205 0.84085 -0.16508 -0.07177 -0.00127 1.17435 0.81382 0.75524 0.44631 0.90475 0.88347 0.81974 -0.15638 -0.19085 0.11371 1.17436 0.81401 0.75014 0.54814 0.92306 0.87222 0.82713 0.12141 0.21009 0.16771 1.17435 0.81381 0.75463 0.45499 0.91228 0.86110 0.83528 -0.10198 -0.08466 -0.02681 1.17437 0.81404 0.75117 0.54695 0.90730 0.89531 0.81778 0.02168 0.15094 0.23466 1.17437 0.81399 0.75123 0.56450 0.91374 0.86174 0.84100 0.18044 0.16023 0.21053 1.17437 0.81401 0.75127 0.56788 0.91269 0.89467 0.80955 0.19794 0.14834 0.20769 1.17436 0.81398 0.75188 0.54997 0.91798 0.88407 0.81721 0.09570 0.20586 0.16154 1.17450 0.81403 0.73707 0.77778 0.95475 0.73608 0.88281 0.25112 0.12839 0.12539 1.17436 0.81400 0.75153 0.55257 0.91475 0.86290 0.84011 0.10811 0.16743 0.22900 1.17438 0.81400 0.75274 0.56053 0.89925 0.89916 0.81373 0.11190 0.20450 0.20293 1.17438 0.81400 0.75301 0.55398 0.90125 0.87285 0.83892 0.08475 0.20603 0.22578 1.17441 0.81412 0.75409 0.53808 0.90225 0.88048 0.82270 0.02597 0.13417 0.21148 1.17441 0.81415 0.75429 0.53392 0.91931 0.87221 0.81503 0.15254 0.03689 0.16940 1.17441 0.81412 0.75494 0.53337 0.91267 0.86799 0.82264 0.04237 0.16954 0.14936 1.17441 0.81415 0.75412 0.53378 0.92730 0.85567 0.82341 0.15619 0.07266 0.13474 0.51405 0.24426 0.51309 0.21943 0.51471 0.23935 0.51381 0.23542 0.51501 0.24395 0.51475 0.24084 0.51664 0.22260 0.51019 0.21057 0.50968 0.21198 0.51377 0.23212 0.51571 0.24297 0.51586 0.24077 0.51592 0.25409 0.51572 0.25324 0.51577 0.25435 0.51576 0.25376 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.074070 0.219359 -0.350180 0.404962 0.551963 -0.579996 -0.372627 0.217141 -0.361577 0.420030 0.435819 -0.408266 0.407017 -0.314205 -0.471768 -0.478413 -0.372568 -0.581920 -0.414765 -0.433115 -0.424946 -0.257748 -0.242141 -0.241410 -0.246420 0.241694 0.267477 0.245939 0.250770 0.241043 0.244402 0.260760 0.279240 0.278343 0.254104 0.241315 0.243364 0.229989 0.231032 0.229889 0.230483 0.00000 1.68366795e-02 5.51854039e-01 8.43443663e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0428 1.4027 2.1438 2.5623 -136.6474 -159.6318 -163.4874 4.2634 0.9775 -17.8047 16.6081 -6.3763 -10.2318 4.2634 0.9775 -17.8047 -17.9283 147.9855 120.2777 -1.6999 69.3507 86.6680 -8.2085 36.2569 64.9110 -4.3619 -8053.6487 -3407.6575 -1891.5826 123.4443 90.7897 225.0760 -465.1689 62.9155 -325.7264 -1929.7316 -1792.3042 -914.4708 -216.4528 48.2899 72.5881 0 -1759.4477185 4.344E-9 3.082E-5 12.3477358,-4.7406272,-7.6071086,3.1697231,0.7267138,-13.2373345 C01 [X(C22H16Cl1N1S1)] 0.0168367 0.551854 0.8434437 @ -0.000012172 0.000035507 0.000016428 -0.000068862 0.000089504 -0.000127609 -0.000005913 -0.000001086 -0.000032363 -0.000005180 0.000001648 0.000007767 0.000014219 -0.000005905 0.000012043 -0.000026834 -0.000069581 0.000093275 0.000118951 -0.000034879 0.000072798 -0.000032738 -0.000030076 0.000002520 0.000009833 -0.000003940 0.000058691 0.000015459 0.000039679 -0.000047495 0.000064799 0.000053154 -0.000005480 0.000002172 0.000015737 -0.000019026 -0.000017565 -0.000032578 0.000039931 -0.000041312 -0.000001828 -0.000019175 -0.000034806 0.000006562 0.000005297 0.000019991 -0.000027342 0.000017051 -0.000023888 -0.000004261 -0.000007786 0.000002360 -0.000063599 -0.000051738 0.000034555 -0.000023194 0.000006310 -0.000042307 0.000012416 -0.000025672 0.000029145 -0.000004895 -0.000008344 0.000043483 0.000024408 0.000000610 -0.000005875 -0.000050243 0.000024591 -0.000041883 -0.000004115 0.000015844 -0.000007125 0.000036547 -0.000025405 0.000001734 -0.000003891 -0.000010846 -0.000007119 0.000013186 -0.000000344 0.000008793 0.000005089 0.000005509 0.000007670 0.000002286 -0.000004622 0.000007561 -0.000000314 0.000001206 -0.000005394 0.000006317 -0.000011889 -0.000010417 -0.000004843 -0.000007960 0.000003961 0.000007242 0.000015650 0.000002541 0.000003182 0.000010504 -0.000004362 0.000008705 -0.000003284 0.000007455 -0.000001366 0.000001800 -0.000004409 0.000003313 0.000003882 -0.000008393 -0.000007339 0.000003473 0.000004266 0.000006726 -0.000003261 0.000008966 0.000007120 -0.000009116 -0.000001361 -0.000003052 0.000006238 345.76009999999974 AuxInfo=1/0/N:23,25,22,24,20,21,17,19,15,16,12,14,18,9,11,13,8,10,5,7,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s2s4;s4;s3;s6;s8;s5;s10;s7;s12s13;s11s14;s8;s1s9;s10;s11;s13;s17;s20s22;s19;s21s24;s9;s9;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000247112 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H16ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.76009999999974 0 1 AuxInfo=1/0/N:23,25,22,24,20,21,17,19,15,16,12,14,18,9,11,13,8,10,5,7,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s2s4;s4;s3;s6;s8;s5;s10;s7;s12s13;s11s14;s8;s1s9;s10;s11;s13;s17;s20s22;s19;s21s24;s9;s9;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26553.inp" -scrdir="/scratch/" chk=000247112-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 000247112 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000066 0.104120 0.021765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.394807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2296.6928451871 298 688 298 94 94 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76009999999974 AuxInfo=1/0/N:23,25,22,24,20,21,17,19,15,16,12,14,18,9,11,13,8,10,5,7,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s2s4;s4;s3;s6;s8;s5;s10;s7;s12s13;s11s14;s8;s1s9;s10;s11;s13;s17;s20s22;s19;s21s24;s9;s9;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.772702 0.000000 4.158676 3.046329 0.000000 4.980004 2.802570 1.434683 0.000000 4.856025 2.792964 1.436419 2.474364 0.000000 5.626904 1.845095 2.476374 2.977094 1.403250 0.000000 5.705059 1.837925 2.462545 1.402591 2.970859 2.779563 0.000000 5.582071 4.152484 2.501912 1.447731 3.689214 4.351275 2.456751 0.000000 2.804351 4.082868 1.485511 2.523514 2.508921 3.609600 3.595112 3.197953 0.000000 6.679446 2.854095 3.799975 4.367084 2.480164 1.436998 4.075269 5.687387 4.846791 0.000000 6.656297 4.669290 3.813032 2.494626 4.897762 5.282478 2.831997 1.450365 4.524346 6.582002 0.000000 5.291925 4.136558 2.477094 3.684410 1.434480 2.449127 4.354145 4.654861 3.117199 2.860290 5.967469 0.000000 6.974032 4.189939 4.296333 5.154076 2.860346 2.478192 5.182717 6.361040 5.170070 1.452040 7.422650 2.459180 0.000000 6.788339 2.819479 3.781661 2.472632 4.360631 4.062748 1.426064 2.860617 4.821949 5.219497 2.456789 5.706483 6.403600 0.000000 6.326832 4.672151 3.755659 4.852107 2.455368 2.830650 5.267914 5.898486 4.428016 2.489837 7.129667 1.391994 1.434033 6.581028 0.000000 7.177083 4.120647 4.292201 2.858007 5.147115 5.145001 2.438864 2.492757 5.178619 6.363429 1.433953 6.389332 7.419597 1.394301 7.402485 0.000000 5.591775 5.326210 2.950575 2.528756 4.158652 5.148721 3.784806 1.434664 3.242462 6.415984 2.480027 4.747774 6.812005 4.290834 6.064321 3.789486 0.000000 1.897559 3.916051 2.482537 3.306273 3.142376 3.801836 3.913096 4.217928 1.539008 4.966673 5.326400 3.904258 5.459076 5.111033 4.982681 5.684475 4.558306 0.000000 7.716659 3.179899 5.001727 5.323109 3.806653 2.525980 4.687052 6.653399 6.071792 1.434453 7.338849 4.294075 2.482395 5.586536 3.790374 6.857753 7.551805 5.994161 0.000000 7.508010 6.103216 4.986289 3.801606 6.137008 6.644552 4.265793 2.486731 5.507589 7.927303 1.433947 7.069068 8.678512 3.771040 8.271231 2.499237 2.834722 6.409430 8.719392 0.000000 8.203094 5.337099 5.729000 6.552449 4.292921 3.786234 6.478879 7.750831 6.566532 2.487418 8.764490 3.773879 1.432680 7.621138 2.502576 8.685760 8.197569 6.773455 2.837164 10.017275 0.000000 6.586306 6.585120 4.345607 3.800819 5.542569 6.508374 4.918025 2.463336 4.510426 7.757821 2.846581 6.058107 8.134746 5.123164 7.352381 4.278544 1.397013 5.778406 8.862703 2.446047 9.496176 0.000000 7.477200 6.921228 5.202451 4.306499 6.408377 7.165934 5.117534 2.859547 5.506090 8.441272 2.463015 7.115639 8.995341 4.917883 8.375666 3.775436 2.454752 6.600626 9.396269 1.396027 10.348743 1.430360 0.000000 8.809555 4.571789 6.241797 6.656161 4.941914 3.794029 6.066885 7.960666 7.261856 2.462031 8.665522 5.126697 2.846481 6.930383 4.280391 8.189056 8.785998 7.179718 1.397131 10.023051 2.446965 10.090387 10.665509 0.000000 9.031108 5.495807 6.553978 7.192427 5.143756 4.294835 6.852178 8.451194 7.479788 2.859066 9.314086 4.921104 2.461955 7.851258 3.778440 9.025719 9.078064 7.524124 2.455814 10.621805 1.396531 10.381871 11.106043 1.430378 0.000000 2.947500 4.853271 2.136047 3.395968 2.728389 3.997812 4.516691 3.979615 1.104405 5.026978 5.385306 2.785996 5.034768 5.792973 4.051955 6.137249 3.712231 2.173816 6.358465 6.273127 6.364377 4.914041 6.085225 7.417902 7.424516 0.000000 2.965791 4.724233 2.123918 2.648327 3.414742 4.497423 3.849248 2.817733 1.101520 5.807211 4.062177 4.034351 6.176432 4.851955 5.396665 4.918785 2.631908 2.169673 7.001566 4.838828 7.588165 3.727010 4.707426 8.236953 8.498941 1.782503 0.000000 5.110863 4.974952 2.678279 3.946231 2.182680 3.431637 4.892993 4.645753 2.955723 3.954533 6.045719 1.094933 3.455608 6.210657 2.166402 6.695460 4.407023 4.001700 5.388310 6.988619 4.665619 5.623587 6.822333 6.197093 5.899047 2.325147 3.718819 0.000000 7.494368 2.926312 4.643681 3.450865 5.014679 4.428931 2.181877 3.954570 5.699576 5.404245 3.455752 6.379532 6.710557 1.094670 7.100356 2.171009 5.383733 5.796962 5.486194 4.665679 7.811142 6.192971 5.897165 6.776787 7.846576 6.672833 5.817468 7.004171 0.000000 6.894892 5.767563 4.636497 5.791327 3.450356 3.926613 6.310045 6.727065 5.142949 3.478919 8.002324 2.160997 2.185753 7.616269 1.095970 8.372031 6.713731 5.755582 4.664898 9.063298 2.727470 7.932088 9.042596 4.913607 4.118681 4.569609 6.071873 2.501275 8.164509 0.000000 8.117049 4.981728 5.387466 3.953510 6.218897 6.132514 3.436693 3.481739 6.238969 7.289622 2.187889 7.461536 8.392527 2.164210 8.439584 1.095718 4.663273 6.687559 7.657961 2.724873 9.613189 4.910734 4.115010 8.959793 9.868398 7.208703 5.918260 7.774311 2.509633 9.411448 0.000000 5.135384 5.411405 2.611294 2.759482 3.701208 4.893430 4.141637 2.185643 2.711178 6.079070 3.468868 4.019280 6.272071 4.933059 5.355777 4.668277 1.094075 4.190751 7.336754 3.927708 7.643139 2.163308 3.446976 8.500658 8.640658 2.893258 2.254963 3.504537 6.005872 5.902351 5.618378 0.000000 2.435901 3.706552 2.793576 3.787950 2.918679 3.366247 4.188852 4.919757 2.208306 4.310913 6.047350 3.563216 4.746244 5.483818 4.402812 6.262801 5.334387 1.099410 5.291002 7.230937 5.968995 6.632671 7.481303 6.381129 6.678749 2.540931 3.103359 3.858246 6.044320 5.175156 7.279422 4.883868 0.000000 2.441275 3.568952 2.797106 3.141587 3.594970 3.981414 3.474197 4.030810 2.205448 5.237423 4.896739 4.629091 5.978896 4.486969 5.693956 5.072373 4.634382 1.099320 6.088607 6.012985 7.296678 5.789135 6.390862 7.357884 7.895495 3.104533 2.521635 4.843418 5.097368 6.566628 6.000243 4.524409 1.810657 0.000000 7.813621 2.713227 5.134898 5.200065 4.161620 2.765127 4.309741 6.518808 6.233706 2.187326 7.021851 4.940288 3.474093 5.014353 4.672197 6.352955 7.578886 6.043936 1.095278 8.422617 3.932358 8.853437 9.237853 2.165100 3.449598 6.694232 7.080066 6.016228 4.739508 5.623474 7.063517 7.510267 5.430230 5.938567 0.000000 8.395716 6.702077 5.949176 4.673942 7.055597 7.428761 4.893932 3.474615 6.505970 8.683244 2.182876 8.050383 9.521556 4.105186 9.210802 2.716565 3.931137 7.299423 9.355163 1.096520 10.829881 3.445192 2.167898 10.656714 11.343645 7.319037 5.843292 8.029175 4.818008 10.032974 2.481238 5.023841 8.113541 6.796145 8.961802 0.000000 8.633787 6.314090 6.331551 7.267741 4.921196 4.657475 7.346029 8.390888 7.055730 3.475750 9.481770 4.109384 2.182182 8.527366 2.722666 9.521151 8.679811 7.347693 3.933659 10.674199 1.096512 9.942853 10.887883 3.446097 2.168307 6.691906 8.069754 4.818151 8.787559 2.487164 10.473177 8.025274 6.546564 7.984641 5.028840 11.531685 0.000000 6.908791 7.486756 4.996218 4.688446 6.138361 7.230042 5.896343 3.455032 4.979578 8.425185 3.941583 6.439430 8.644587 6.192727 7.720672 5.372708 2.162946 6.317514 9.609381 3.433072 9.978610 1.095460 2.189256 10.786801 10.959574 5.174828 4.170861 5.838352 7.268620 8.171989 5.986431 2.491629 7.171776 6.463909 9.689082 4.344439 10.322096 0.000000 8.339940 8.001055 6.271132 5.401585 7.475886 8.252801 6.186889 3.954681 6.500285 9.513865 3.457179 8.124433 10.036921 5.892541 9.380118 4.662517 3.441081 7.594307 10.466373 2.166494 11.377524 2.191221 1.095243 11.724111 12.149473 7.025888 5.642900 7.768982 6.822285 10.001317 4.817661 4.344208 8.507195 7.383661 10.303494 2.504119 11.887202 2.515115 0.000000 9.655603 5.157520 7.158825 7.452748 5.919875 4.684405 6.712185 8.752457 8.195283 3.453749 9.339088 6.197936 3.941851 7.427334 5.375779 8.724809 9.666947 8.022725 2.162525 10.704060 3.434032 10.951946 11.437631 1.095428 2.188953 8.417178 9.149419 7.275387 7.120754 5.991060 9.408342 9.451145 7.221719 8.104464 2.492469 11.261925 4.345436 11.695261 12.490735 0.000000 10.005461 6.552679 7.632124 8.281550 6.213478 5.390058 7.929501 9.526126 8.530709 3.954251 10.378495 5.896470 3.456133 8.893255 4.666753 10.071751 10.129644 8.556650 3.441729 11.675015 2.166974 11.420454 12.152234 2.190964 1.095265 8.425136 9.559341 6.824668 8.843325 4.823128 10.890075 9.670934 7.676998 8.946951 4.346073 12.385536 2.504560 11.973903 13.185965 2.514123 0.000000 C22H16ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76009999999974 AuxInfo=1/0/N:23,25,22,24,20,21,17,19,15,16,12,14,18,9,11,13,8,10,5,7,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s5;s2s4;s4;s3;s6;s8;s5;s10;s7;s12s13;s11s14;s8;s1s9;s10;s11;s13;s17;s20s22;s19;s21s24;s9;s9;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734281 0.1295993 0.1091445 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= 18145 NPrTT= 91522 LenC2= 15394 LenP2D= 47611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1759.12627289376 -1759.20160057394 -0.075327680181 -1759.36181843015 -0.160217856206 -1758.68331954230 0.678498887848 -1759.36596786908 -0.682648326776 -1759.44703132698 -0.081063457906 -1759.44738307024 -0.000351743260 -1759.44751034708 -0.000127276836 -1759.44752036384 -0.000010016764 -1759.44752312381 -0.000002759962 -1759.44772250460 -0.000199380792 -1759.44773836751 -0.000015862911 -1759.44773763677 0.000000730744 -1759.44773847789 -0.000000841122 -1759.44773849686 -0.000000018974 -1759.44773849789 -0.000000001024 -1759.44773849812 -0.000000000235 -1759.44773849809 0.000000000025 -1759.44773849810 -0.000000000006 -1759.44773850 19 1.752383620885e+03 -8.724826542506e+03 2.916302337936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 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= 750000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.08D+03 1.49D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.55D+02 1.81D+00. 123 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.03D+00 8.56D-02. 123 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 7.97D-04 1.37D-03. 102 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.69D-07 2.71D-05. 17 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.96D-11 2.56D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 6.21D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 614 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.235 -4.841 231.632 -20.959 54.285 218.742 782.485 -35.859 458.234 -80.513 197.587 498.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7144.400S 2018-01-28T22:39:35.000+01:00 -100.68293 -88.10717 -14.03633 -9.95958 -9.95922 -9.95231 -9.95008 -9.94728 -9.94653 -9.93067 -9.92923 -9.92640 -9.92563 -9.92057 -9.91897 -9.91679 -9.91596 -9.91511 -9.91458 -9.91410 -9.91359 -9.91345 -9.91332 -9.91247 -9.91138 -9.16154 -7.70841 -6.98711 -6.97386 -6.97354 -5.73140 -5.72674 -5.71768 -0.89050 -0.80748 -0.80204 -0.77218 -0.76261 -0.75448 -0.73320 -0.71182 -0.69685 -0.68628 -0.67669 -0.66501 -0.65786 -0.62159 -0.58942 -0.58284 -0.56888 -0.55865 -0.55550 -0.53597 -0.52760 -0.49257 -0.47917 -0.46656 -0.46317 -0.45700 -0.44502 -0.43653 -0.42548 -0.41521 -0.40384 -0.40064 -0.39639 -0.39279 -0.38527 -0.38122 -0.37376 -0.36962 -0.36696 -0.35776 -0.35521 -0.34749 -0.34405 -0.33581 -0.32930 -0.31979 -0.31500 -0.30857 -0.30320 -0.30074 -0.28972 -0.27386 -0.27006 -0.25490 -0.24915 -0.24718 -0.23945 -0.22072 -0.21225 -0.20209 -0.17205 -0.08337 -0.07485 -0.05356 -0.04948 -0.02624 -0.02178 -0.01497 0.00444 0.01936 0.03712 0.03829 0.07503 0.09293 0.09647 0.10441 0.10877 0.11087 0.11384 0.11890 0.12278 0.12577 0.12758 0.13104 0.13474 0.13902 0.14753 0.15457 0.15733 0.16646 0.17058 0.17504 0.18091 0.18681 0.20061 0.20733 0.21377 0.21884 0.22172 0.22458 0.23062 0.23799 0.24235 0.24544 0.25226 0.25567 0.25662 0.26335 0.27305 0.27740 0.28040 0.28533 0.29460 0.30131 0.30904 0.31218 0.31581 0.32356 0.32543 0.33545 0.33735 0.34474 0.34743 0.35259 0.35327 0.35828 0.35932 0.36157 0.36460 0.37014 0.37483 0.37783 0.37787 0.38289 0.38404 0.38791 0.39059 0.39619 0.40391 0.40567 0.40968 0.41062 0.41919 0.42224 0.42679 0.42887 0.43177 0.44016 0.44650 0.45190 0.45983 0.46680 0.48074 0.49142 0.50227 0.51010 0.51368 0.52490 0.52864 0.54407 0.56106 0.56883 0.57424 0.57754 0.58289 0.58793 0.59507 0.61310 0.61634 0.62139 0.62841 0.63833 0.64719 0.65701 0.67368 0.68254 0.69038 0.69835 0.70818 0.71787 0.71925 0.74172 0.75359 0.77024 0.77725 0.80208 0.80466 0.82018 0.82859 0.85886 0.86166 0.88416 0.89891 0.90959 0.93052 0.93640 0.94376 0.94760 0.96628 0.97244 0.97940 0.98140 0.99187 0.99578 0.99952 1.01510 1.02147 1.03087 1.06077 1.06972 1.11019 1.12574 1.13959 1.14295 1.16222 1.16927 1.17572 1.18848 1.20466 1.21257 1.23022 1.24636 1.25057 1.29813 1.30541 1.33233 1.36486 1.41656 1.43280 1.45578 1.47904 1.57588 5.13701 5.18965 5.27411 5.91010 5.91193 5.93072 7.53131 8.68276 22.25095 22.31502 22.46697 22.46990 22.50874 22.56291 22.56631 22.57089 22.57552 22.60076 22.61366 22.61961 22.66996 22.67343 22.68357 22.69044 22.72764 22.74340 22.76144 22.76613 22.79248 22.80475 31.57656 191.80385 217.55809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.074078 0.219505 -0.350001 0.404868 0.551746 -0.579714 -0.372683 0.217300 -0.361464 0.419927 0.435761 -0.408339 0.406952 -0.314181 -0.471828 -0.478472 -0.372629 -0.582064 -0.414716 -0.433156 -0.424904 -0.257738 -0.242121 -0.241348 -0.246450 0.241678 0.267419 0.245936 0.250773 0.241066 0.244430 0.260736 0.279270 0.278386 0.254085 0.241331 0.243370 0.229968 0.231019 0.229859 0.230504 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N C C C C C C C C C C C C C C C C C C C C C C -0.074078 0.219505 -0.350001 0.404868 0.551746 -0.579714 -0.372683 0.217300 0.147633 0.419927 0.435761 -0.162403 0.406952 -0.063408 -0.230762 -0.234042 -0.111893 -0.024409 -0.160631 -0.191826 -0.181534 -0.027770 -0.011102 -0.011488 -0.015947 0.00000 3.36763522e-02 -7.58949806e-01 6.62428226e-01 4.29235095e+02 -4.84128423e+00 2.31631722e+02 -2.09588687e+01 5.42853053e+01 2.18741898e+02 -11.2133 -6.2493 -2.4919 -0.0013 0.0008 0.0019 26.2002 28.9194 38.0985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1293 28.9074 38.0964 60.9021 80.4885 86.6794 116.2727 139.8889 153.4116 186.3941 205.0801 212.9347 215.3895 251.7076 266.7471 307.6072 331.8114 355.9690 374.3120 389.9095 414.9184 418.1959 452.6230 471.6069 500.0424 510.5708 517.5498 530.3106 540.2221 540.3681 583.0692 595.4121 619.3116 644.0506 664.1831 667.5976 671.6555 705.8805 734.5503 757.2822 759.8849 779.6192 790.5789 790.8026 808.0584 822.0693 824.2408 838.4942 861.4089 881.5713 882.9961 909.6521 951.5778 952.8939 965.6906 970.2397 971.2236 991.5867 992.3566 1004.3513 1026.0231 1027.3540 1038.2727 1066.1620 1100.3958 1131.2041 1139.8699 1148.8592 1155.3902 1171.0413 1174.2030 1178.7191 1224.1681 1233.2642 1237.9664 1250.8204 1258.6286 1267.0188 1276.9043 1311.4894 1333.8880 1354.8918 1368.4121 1399.8924 1402.0296 1408.3139 1414.1604 1425.2716 1427.1745 1445.9548 1448.4629 1456.9980 1470.4854 1503.7162 1508.9264 1564.0408 1574.7809 1586.6112 1599.8903 1625.9888 1629.9354 3023.5419 3067.6227 3095.8619 3123.4186 3124.2781 3129.7009 3133.5341 3133.7938 3135.9877 3148.1155 3153.9959 3154.9692 3156.7530 3158.0229 3165.2038 3167.7133 7.3770 6.9198 8.6136 4.7629 5.7579 2.3626 4.3241 6.1129 5.4791 5.4184 4.7233 4.7828 4.6188 3.6788 6.2981 5.0596 4.7575 8.0586 7.5953 7.6348 3.5584 3.7516 4.1525 5.1321 4.3961 4.4422 6.0766 6.2419 3.6114 4.0752 3.7058 6.1458 6.9691 6.1587 5.8118 4.3053 5.4154 3.9183 2.8543 1.3118 1.3323 1.6845 2.7897 2.6796 5.4685 1.4411 1.4259 5.1450 5.8353 1.6694 1.6445 5.1619 1.3533 1.3322 3.0968 1.5409 1.5376 1.3391 1.3364 1.8835 2.2900 2.3091 4.6330 2.1435 4.2676 1.8210 1.8206 1.3429 1.2874 1.2347 1.0859 1.2613 1.9339 1.8419 2.3322 1.1657 1.7241 1.8139 1.6511 1.7599 2.4379 1.3053 2.9000 3.8826 4.0784 3.3114 4.8152 3.3844 3.2667 2.3088 1.1421 2.4860 1.1189 3.5741 3.7818 8.0604 8.2359 6.1665 6.3078 6.6047 6.9700 1.0615 1.0563 1.1030 1.0865 1.0864 1.0872 1.0875 1.0879 1.0888 1.0948 1.0946 1.0975 1.1120 1.0975 1.1005 1.0996 0.0030 0.0034 0.0074 0.0104 0.0220 0.0105 0.0344 0.0705 0.0760 0.1109 0.1170 0.1278 0.1262 0.1373 0.2640 0.2821 0.3086 0.6016 0.6270 0.6839 0.3609 0.3866 0.5012 0.6725 0.6476 0.6823 0.9590 1.0342 0.6210 0.7011 0.7423 1.2837 1.5749 1.5052 1.5106 1.1305 1.4394 1.1503 0.9074 0.4432 0.4533 0.6032 1.0273 0.9873 2.1038 0.5738 0.5707 2.1313 2.5511 0.7644 0.7554 2.5166 0.7220 0.7127 1.7015 0.8546 0.8546 0.7758 0.7754 1.1194 1.4204 1.4360 2.9427 1.4355 3.0446 1.3729 1.3938 1.0443 1.0126 0.9976 0.8822 1.0325 1.7075 1.6505 2.1059 1.0746 1.6092 1.7156 1.5862 1.7835 2.5556 1.4117 3.1995 4.4829 4.7234 3.8695 5.6737 4.0507 3.9202 2.8441 1.4118 3.1093 1.4255 4.7615 5.0733 11.6173 12.0338 9.1460 9.5127 10.2882 10.9099 5.7175 5.8563 6.2286 6.2453 6.2480 6.2740 6.2912 6.2948 6.3087 6.3926 6.4155 6.4365 6.5286 6.4489 6.4959 6.5010 0.2712 0.2026 0.7533 0.4378 0.2244 1.5300 0.0459 0.1801 0.0956 3.2959 5.9698 3.9444 1.1820 2.3300 0.9230 1.0148 0.8208 2.3270 7.6843 1.8735 1.9254 5.7752 15.1644 8.6343 6.5841 6.2663 0.0899 3.3348 6.6953 1.7438 2.8797 9.3479 4.5753 12.8590 43.4957 33.8628 7.6670 13.9825 9.4383 27.6241 27.1228 16.5316 2.8326 16.0402 7.4365 17.8267 128.5493 3.6381 4.8304 7.0641 3.3777 30.9417 0.0161 0.2389 7.0374 4.3974 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