Gaussian 09 GINC-KIMIK2075 CBGUSER 000208165 EM64L-G09RevD.01 10-Nov-2017 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 297.7172999999998 0 1 AuxInfo=1/0/N:20,21,7,8,15,18,19,16,5,6,9,14,11,17,10,4,13,12,1,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39ClSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s9;s2s10;s2s11;s10;s11;s12;s1s14;s13;s16s17;s15;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31411.inp" -scrdir="/scratch/" chk=000208165.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 000208165 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 35 32 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 17 12 13 4 5 6 9 10 22 7 23 24 8 25 26 8 27 28 29 30 11 31 32 12 14 13 15 16 18 17 33 20 34 19 35 19 21 36 37 21 38 39 1.7271 1.7504 1.7562 1.5033 1.5025 1.5024 1.551 1.517 1.1256 1.5449 1.1124 1.1041 1.5451 1.1033 1.1124 1.5391 1.1018 1.102 1.1017 1.1018 1.4995 1.1102 1.1139 1.3974 1.4069 1.3964 1.411 1.4059 1.4067 1.3923 1.09 1.3924 1.0886 1.3942 1.0935 1.3986 1.3929 1.0923 1.0896 1.4014 1.0883 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 3 3 3 9 9 10 3 3 3 7 7 23 3 3 3 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 4 4 4 11 11 31 4 4 12 9 9 13 2 2 10 2 2 11 10 10 17 11 11 20 12 12 19 1 1 14 13 13 21 16 16 17 15 15 21 18 18 20 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 5 6 6 9 10 22 10 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 12 14 14 13 15 15 10 16 16 11 18 18 17 33 33 20 34 34 19 35 35 14 19 19 21 36 36 17 37 37 21 38 38 20 39 39 115.1343 112.7195 112.4169 104.5623 111.8167 110.0745 110.7574 108.0454 107.1813 108.8527 108.3179 105.891 112.8504 110.8022 112.2068 106.5967 108.3512 112.6837 105.935 112.2874 110.7977 106.6074 105.7305 111.0081 111.1717 111.5289 111.1384 106.3543 105.7334 111.2433 110.9903 111.1117 111.4786 106.3743 115.3885 108.3348 109.2484 110.1094 108.7414 104.4554 122.5721 118.3404 119.0494 123.7594 117.8644 118.3719 126.4411 112.4332 120.9467 128.6805 110.4424 120.8768 119.2824 120.4883 120.2289 121.0222 119.5305 119.4473 120.1394 120.5296 119.3307 118.9835 118.8888 122.1275 119.9628 120.6895 119.3478 118.4514 120.8441 120.704 119.9355 120.136 119.9284 119.8278 120.0792 120.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 13 13 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 22 22 22 3 3 9 9 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 31 31 32 32 4 4 14 14 4 4 12 12 9 9 15 15 9 9 13 13 2 2 10 10 2 2 11 11 10 10 33 33 11 11 34 34 12 12 35 35 1 1 14 14 13 13 36 36 15 15 38 38 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 10 16 11 18 9 10 22 9 10 22 7 23 24 7 23 24 8 25 26 8 25 26 11 31 32 11 31 32 11 31 32 12 14 12 14 12 14 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 13 15 13 15 13 15 2 16 2 16 17 33 17 33 2 18 2 18 20 34 20 34 19 35 19 35 21 36 21 36 1 19 1 19 21 38 21 38 17 37 17 37 16 37 16 37 20 39 20 39 18 39 18 39 -34.6903 150.1722 4.7646 -175.036 -177.368 -57.266 63.1601 64.7541 -175.1439 -54.7178 -95.8842 145.2202 28.9734 26.5217 -92.3738 151.3793 96.2374 -28.6327 -144.8319 -26.3659 -151.2361 92.5648 26.4609 -97.4702 149.3097 -94.8222 141.2466 28.0265 148.0187 24.0876 -89.1325 -61.5602 120.7095 60.7977 -116.9326 176.8719 -0.8584 -16.6445 -137.7463 104.0768 99.0969 -22.0049 -140.1818 -141.8826 97.0155 -21.1614 16.2394 -104.4913 137.2723 141.344 20.6133 -97.6232 -99.5718 139.6975 21.461 0.2421 121.0585 -120.4733 121.0057 -118.178 0.2902 -120.5008 0.3155 118.7837 49.3328 -131.4352 172.3278 -8.4402 -73.7849 105.4471 7.7782 -177.4633 -174.5069 0.2515 178.0636 -2.1595 0.2515 -179.9716 0.0378 179.82 -179.1906 0.5917 -179.4653 0.4854 -0.1909 179.7597 174.8328 -5.3365 -0.6069 179.2239 179.2624 -0.7236 -0.5562 179.4578 179.7085 -0.4162 -0.069 179.8064 -0.2479 179.8482 179.8014 -0.1024 0.4418 -179.8285 -179.391 0.3387 179.9419 0.2118 0.0665 -179.6636 0.106 -179.8893 -179.9078 0.0969 0.2901 -179.7146 -179.8059 0.1894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 14535 NPrTT= 72124 LenC2= 12956 LenP2D= 41033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.44D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00468 0.00734 0.00933 0.00953 0.01362 0.01461 0.01623 0.01807 0.01885 0.01921 0.01978 0.02055 0.02062 0.02076 0.02083 0.02085 0.02093 0.02122 0.02128 0.02137 0.02142 0.02151 0.02159 0.02216 0.03702 0.04045 0.04159 0.04958 0.05054 0.05200 0.05312 0.05435 0.05784 0.05922 0.06112 0.06369 0.06880 0.06990 0.07132 0.08362 0.08557 0.09195 0.09602 0.10025 0.10648 0.11608 0.14019 0.15544 0.15976 0.15998 0.15999 0.16000 0.16001 0.16005 0.16060 0.17054 0.18498 0.20556 0.21191 0.21958 0.22065 0.22537 0.22877 0.23880 0.24517 0.24835 0.24989 0.25350 0.26347 0.26447 0.27386 0.27724 0.28586 0.29936 0.30307 0.30875 0.31172 0.31613 0.31773 0.32168 0.32213 0.32378 0.32579 0.32755 0.33207 0.33374 0.33479 0.33487 0.33557 0.33662 0.34288 0.34417 0.34568 0.34825 0.34886 0.34977 0.35027 0.35057 0.40333 0.41043 0.41379 0.41854 0.44347 0.45231 0.45591 0.45918 0.46083 0.46136 0.46625 0.49078 RFO step: Lambda=-7.81994213D-08. 1 2 0.00096504 0.00000048 0.00000222 0.00000221 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D116 D117 D118 3.44947 3.46339 3.47902 2.82416 2.82259 2.82662 2.96640 2.88007 2.11550 2.95691 2.09178 2.08009 2.97028 2.08051 2.09003 2.95730 2.08628 2.08912 2.08761 2.08666 2.87226 2.08869 2.09287 2.68507 2.68064 2.68069 2.68645 2.68381 2.68309 2.65439 2.06907 2.66360 2.07394 2.66339 2.06990 2.65808 2.66149 2.07179 2.06622 2.67043 2.06943 2.06980 1.98449 2.00598 1.98046 1.78798 1.93902 1.94895 1.94697 1.92992 1.84588 1.84853 1.85651 1.87681 1.94373 1.91530 1.98741 1.88136 1.86543 1.94562 1.88286 1.97702 1.91911 1.87212 1.81226 1.95023 1.93042 1.96221 1.93599 1.87374 1.82052 1.94600 1.93443 1.94033 1.95214 1.87184 2.03235 1.89701 1.87204 1.88127 1.92563 1.84686 2.15680 2.06035 2.06509 2.17681 2.05936 2.04680 2.22787 1.95876 2.09394 2.24287 1.93436 2.10596 2.10818 2.07995 2.09502 2.13948 2.06052 2.08318 2.11815 2.08543 2.07955 2.08065 2.08370 2.11883 2.10792 2.08663 2.08863 2.06194 2.10737 2.11376 2.07978 2.09927 2.10414 2.08639 2.08917 2.10763 -0.51717 2.70313 0.03182 -3.10950 -3.08708 -0.92357 1.14119 1.14626 -2.97341 -0.90865 -1.45302 2.77917 0.72163 0.70300 -1.34799 2.87765 1.52288 -0.64610 -2.69718 -0.65014 -2.81912 1.41299 0.54648 -1.58113 2.71272 -1.62782 2.52776 0.53842 2.66183 0.53423 -1.45511 -1.14975 2.03958 1.01887 -2.07498 3.01073 -0.08312 -0.48224 -2.60128 1.59552 1.54303 -0.57601 -2.66240 -2.62973 1.53442 -0.55197 0.35025 -1.74538 2.45391 2.49985 0.40422 -1.67966 -1.68904 2.49851 0.41462 0.07694 2.17637 -2.01484 2.18794 -1.99581 0.09617 -1.99700 0.10243 2.19440 0.88357 -2.28088 3.01944 -0.14502 -1.25492 1.86381 0.11631 -3.10940 -3.07314 -0.01567 3.11896 -0.03123 0.02255 -3.12764 -0.01797 3.12333 -3.13685 0.00446 -3.11660 0.02101 0.00385 3.14146 3.06698 -0.08624 -0.00269 3.12728 3.13292 -0.00605 -0.00843 3.13579 3.13424 -0.01114 0.00132 3.13912 -0.00819 3.13565 3.13743 -0.00192 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0.00002 0.00005 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00089 0.00075 -0.00119 -0.00101 0.00015 0.00007 0.00005 0.00027 0.00019 0.00017 0.00004 0.00004 -0.00001 -0.00009 -0.00010 -0.00015 0.00007 0.00007 0.00010 0.00029 0.00028 0.00031 -0.00045 -0.00045 -0.00049 -0.00034 -0.00034 -0.00038 -0.00043 -0.00044 -0.00047 -0.00027 -0.00032 -0.00034 -0.00040 -0.00021 -0.00026 -0.00015 -0.00028 -0.00022 -0.00015 -0.00027 -0.00022 -0.00014 -0.00026 -0.00021 -0.00038 -0.00043 -0.00036 -0.00041 -0.00046 -0.00039 -0.00039 -0.00044 -0.00036 0.00031 0.00037 0.00041 0.00035 0.00040 0.00045 0.00039 0.00044 0.00049 0.00046 0.00066 0.00044 0.00064 0.00051 0.00071 -0.00010 0.00005 -0.00005 0.00010 -0.00004 0.00003 -0.00008 -0.00002 0.00045 0.00026 0.00025 0.00006 -0.00017 -0.00024 0.00001 -0.00005 0.00006 0.00009 -0.00007 -0.00004 -0.00023 -0.00025 -0.00006 -0.00009 0.00000 0.00005 -0.00007 -0.00002 -0.00007 -0.00002 -0.00001 0.00005 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00003 0.00006 0.00006 0.00001 0.00001 -0.00010 -0.00001 -0.00006 -0.00059 -0.00035 -0.00029 0.00028 0.00005 0.00010 0.00011 0.00005 0.00000 0.00018 0.00000 0.00003 -0.00010 0.00000 0.00002 0.00001 -0.00001 -0.00016 0.00000 0.00000 -0.00005 0.00002 -0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00027 0.00029 0.00020 0.00023 0.00001 -0.00001 0.00013 -0.00006 -0.00006 -0.00001 0.00001 0.00011 0.00010 -0.00005 -0.00011 -0.00004 0.00003 0.00000 0.00014 -0.00016 -0.00003 0.00003 -0.00004 0.00003 -0.00006 0.00007 -0.00004 0.00003 0.00000 -0.00005 -0.00003 -0.00002 0.00005 0.00005 -0.00021 -0.00004 -0.00003 0.00013 0.00011 0.00005 0.00000 -0.00001 0.00001 -0.00021 0.00019 0.00002 0.00006 -0.00010 0.00004 -0.00014 0.00006 0.00008 -0.00004 0.00003 0.00001 -0.00008 0.00006 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00009 0.00008 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00111 0.00101 -0.00156 -0.00135 0.00069 0.00062 0.00068 0.00003 -0.00005 0.00001 -0.00072 -0.00071 -0.00079 -0.00014 -0.00014 -0.00021 0.00101 0.00119 0.00107 0.00039 0.00057 0.00044 -0.00065 -0.00064 -0.00067 -0.00060 -0.00059 -0.00062 -0.00052 -0.00051 -0.00054 -0.00056 -0.00058 -0.00060 -0.00061 -0.00070 -0.00072 -0.00010 -0.00018 -0.00019 0.00001 -0.00007 -0.00009 -0.00015 -0.00023 -0.00025 -0.00052 -0.00047 -0.00048 -0.00060 -0.00055 -0.00056 -0.00069 -0.00064 -0.00064 0.00035 0.00028 0.00036 0.00040 0.00033 0.00041 0.00046 0.00038 0.00047 0.00090 0.00113 0.00081 0.00104 0.00100 0.00123 0.00006 0.00016 0.00007 0.00017 -0.00011 -0.00003 -0.00012 -0.00005 0.00042 0.00019 0.00018 -0.00004 -0.00014 -0.00020 0.00008 0.00001 -0.00003 0.00001 -0.00013 -0.00008 -0.00020 -0.00023 -0.00001 -0.00004 -0.00001 0.00002 -0.00009 -0.00006 -0.00006 -0.00002 0.00001 0.00005 0.00002 -0.00001 -0.00002 -0.00006 0.00006 0.00009 0.00003 0.00006 0.00003 0.00002 0.00006 0.00005 0.00000 0.00001 -0.00004 -0.00003 3.44938 3.46339 3.47896 2.82358 2.82224 2.82633 2.96668 2.88012 2.11560 2.95702 2.09183 2.08008 2.97046 2.08051 2.09006 2.95719 2.08628 2.08914 2.08761 2.08665 2.87210 2.08869 2.09286 2.68502 2.68066 2.68066 2.68644 2.68380 2.68305 2.65440 2.06906 2.66361 2.07393 2.66340 2.06989 2.65809 2.66153 2.07178 2.06621 2.67043 2.06944 2.06979 1.98475 2.00626 1.98065 1.78821 1.93903 1.94894 1.94710 1.92986 1.84582 1.84852 1.85652 1.87692 1.94383 1.91525 1.98730 1.88133 1.86545 1.94563 1.88301 1.97686 1.91908 1.87215 1.81223 1.95026 1.93036 1.96229 1.93595 1.87377 1.82052 1.94595 1.93440 1.94032 1.95219 1.87189 2.03214 1.89698 1.87202 1.88140 1.92574 1.84692 2.15680 2.06034 2.06510 2.17659 2.05956 2.04683 2.22793 1.95866 2.09399 2.24273 1.93442 2.10603 2.10814 2.07998 2.09503 2.13940 2.06058 2.08319 2.11810 2.08547 2.07955 2.08063 2.08370 2.11885 2.10783 2.08671 2.08864 2.06195 2.10737 2.11376 2.07982 2.09925 2.10411 2.08641 2.08917 2.10760 -0.51606 2.70414 0.03027 -3.11085 -3.08639 -0.92295 1.14187 1.14629 -2.97346 -0.90864 -1.45373 2.77846 0.72084 0.70286 -1.34813 2.87744 1.52389 -0.64490 -2.69612 -0.64975 -2.81855 1.41343 0.54583 -1.58177 2.71205 -1.62842 2.52717 0.53780 2.66131 0.53371 -1.45566 -1.15032 2.03900 1.01827 -2.07559 3.01002 -0.08384 -0.48234 -2.60146 1.59532 1.54303 -0.57608 -2.66249 -2.62988 1.53419 -0.55222 0.34973 -1.74585 2.45344 2.49925 0.40367 -1.68022 -1.68973 2.49788 0.41398 0.07729 2.17665 -2.01448 2.18834 -1.99548 0.09658 -1.99655 0.10281 2.19487 0.88447 -2.27975 3.02024 -0.14398 -1.25392 1.86504 0.11637 -3.10924 -3.07307 -0.01550 3.11886 -0.03126 0.02243 -3.12768 -0.01755 3.12352 -3.13667 0.00441 -3.11674 0.02081 0.00392 3.14147 3.06694 -0.08622 -0.00282 3.12720 3.13272 -0.00628 -0.00844 3.13575 3.13423 -0.01112 0.00123 3.13906 -0.00824 3.13563 3.13744 -0.00187 0.01433 3.14000 -3.11573 0.00994 3.13040 0.00480 -0.00743 -3.13303 0.00404 -3.13832 -3.14015 0.00067 0.00411 -3.13670 -3.13977 0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000013 0.004207 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.402664e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 17 12 13 4 5 6 9 10 22 7 23 24 8 25 26 8 27 28 29 30 11 31 32 12 14 13 15 16 18 17 33 20 34 19 35 19 21 36 37 21 38 39 1.8254 1.8327 1.841 1.4945 1.4937 1.4958 1.5698 1.5241 1.1195 1.5647 1.1069 1.1007 1.5718 1.101 1.106 1.5649 1.104 1.1055 1.1047 1.1042 1.5199 1.1053 1.1075 1.4209 1.4185 1.4186 1.4216 1.4202 1.4198 1.4046 1.0949 1.4095 1.0975 1.4094 1.0953 1.4066 1.4084 1.0963 1.0934 1.4131 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 4 4 5 3 3 3 9 9 10 3 3 3 7 7 23 3 3 3 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 4 4 4 11 11 31 4 4 12 9 9 13 2 2 10 2 2 11 10 10 17 11 11 20 12 12 19 1 1 14 13 13 21 16 16 17 15 15 21 18 18 20 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 5 6 6 9 10 22 10 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 12 14 14 13 15 15 10 16 16 11 18 18 17 33 33 20 34 34 19 35 35 14 19 19 21 36 36 17 37 37 21 38 38 20 39 39 113.7027 114.934 113.4718 102.4434 111.0974 111.6665 111.5534 110.5763 105.7613 105.9129 106.3701 107.5331 111.3675 109.7388 113.87 107.7941 106.8811 111.4761 107.8802 113.275 109.9567 107.2644 103.835 111.7402 110.6048 112.4265 110.9239 107.3575 104.308 111.4976 110.8347 111.173 111.8491 107.2486 116.4451 108.6907 107.2603 107.789 110.3305 105.8174 123.5753 118.0493 118.3208 124.7218 117.9927 117.2733 127.6473 112.2285 119.974 128.5071 110.8305 120.6623 120.7897 119.1725 120.036 122.5832 118.0592 119.3572 121.3611 119.4863 119.1493 119.2123 119.3872 121.4001 120.7749 119.5552 119.6697 118.1404 120.7436 121.1097 119.1624 120.2794 120.5581 119.5414 119.7005 120.7581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 13 13 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 22 22 22 3 3 9 9 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 31 31 32 32 4 4 14 14 4 4 12 12 9 9 15 15 9 9 13 13 2 2 10 10 2 2 11 11 10 10 33 33 11 11 34 34 12 12 35 35 1 1 14 14 13 13 36 36 15 15 38 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 10 16 11 18 9 10 22 9 10 22 7 23 24 7 23 24 8 25 26 8 25 26 11 31 32 11 31 32 11 31 32 12 14 12 14 12 14 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 13 15 13 15 13 15 2 16 2 16 17 33 17 33 2 18 2 18 20 34 20 34 19 35 19 35 21 36 21 36 1 19 1 19 21 38 21 38 17 37 17 37 16 37 16 37 20 39 20 39 18 39 18 -29.6315 154.8781 1.8234 -178.1613 -176.8767 -52.9165 65.3854 65.6759 -170.3639 -52.062 -83.2518 159.2346 41.3463 40.2792 -77.2344 164.8774 87.2545 -37.0187 -154.5371 -37.2503 -161.5235 80.9582 31.3109 -90.5919 155.4274 -93.2674 144.8298 30.8491 152.5117 30.6089 -83.3718 -65.8761 116.8593 58.3769 -118.8877 172.502 -4.7626 -27.6305 -149.0424 91.4164 88.4089 -33.003 -152.5442 -150.6722 87.9159 -31.6253 20.0676 -100.0032 140.5989 143.231 23.1603 -96.2377 -96.7751 143.1541 23.7562 4.4081 124.6969 -115.4419 125.3599 -114.3514 5.5099 -114.42 5.8688 125.7301 50.6251 -130.685 173.0009 -8.3092 -71.9017 106.7882 6.6642 -178.1555 -176.0782 -0.8979 178.7033 -1.7892 1.2921 -179.2004 -1.0296 178.9538 -179.7281 0.2553 -178.5682 1.204 0.2204 179.9926 175.7247 -4.9411 -0.154 179.1802 179.5029 -0.3464 -0.4832 179.6675 179.5786 -0.6383 0.0753 179.8584 -0.4691 179.6594 179.7615 -0.11 0.8196 179.9091 -178.5168 0.5727 179.3554 0.2694 -0.4273 -179.5133 0.2298 -179.8138 -179.921 0.0353 0.2355 -179.7204 -179.8933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.7172999999998 AuxInfo=1/0/N:20,21,7,8,15,18,19,16,5,6,9,14,11,17,10,4,13,12,1,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39ClSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s9;s2s10;s2s11;s10;s11;s12;s1s14;s13;s16s17;s15;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.229583 0.000000 6.156835 3.218441 0.000000 5.198090 3.261535 1.503314 0.000000 5.853401 3.977231 1.502456 2.502400 0.000000 7.392187 4.433410 1.502356 2.497911 2.376874 0.000000 6.558637 5.441097 2.470415 3.329921 1.544861 2.458795 0.000000 7.500175 5.665135 2.471041 3.330036 2.458564 1.545091 1.539066 0.000000 6.105518 3.329616 2.529565 1.551021 3.880290 3.054982 4.644713 4.229161 0.000000 4.000786 2.814696 2.475273 1.517047 2.932190 3.827121 4.081705 4.538252 2.482913 0.000000 7.237629 2.845996 2.823957 2.578460 4.292671 3.188750 5.201822 4.660585 1.499485 3.367555 0.000000 4.493460 1.750374 3.091124 2.556733 3.575047 4.527605 4.980852 5.460852 3.070599 1.397437 3.410216 0.000000 7.298841 1.756203 3.050367 3.136493 4.303500 3.751340 5.496781 5.228593 2.554546 3.452122 1.396435 2.959626 0.000000 2.692881 4.084014 3.550698 2.511368 3.596739 4.791199 4.471275 5.148409 3.530771 1.406853 4.656070 2.416875 4.840036 0.000000 8.531163 4.103568 3.809984 3.715907 5.302641 3.637446 5.966750 5.096142 2.493456 4.713142 1.411049 4.819324 2.411175 5.942373 0.000000 3.986179 2.630283 4.409923 3.846391 4.619515 5.882226 6.028075 6.703879 4.353725 2.439235 4.706435 1.405870 4.122991 2.803618 6.096452 0.000000 1.727052 4.504603 4.717344 3.792582 4.610398 6.064012 5.592690 6.430783 4.669401 2.415354 5.652220 2.766416 5.602589 1.392320 6.997431 2.399504 0.000000 8.610207 2.605484 4.130157 4.477867 5.300408 4.577932 6.454368 6.085474 3.838446 4.815432 2.438204 4.166035 1.406653 6.207636 2.789081 5.166511 6.894613 0.000000 2.696777 3.956139 5.092055 4.340577 5.067474 6.549967 6.299348 7.131571 5.029505 2.824545 5.699791 2.426609 5.336543 2.442489 7.088897 1.394165 1.398588 6.478585 0.000000 9.668855 4.533551 4.717237 4.894505 6.138853 4.483729 6.857646 5.970179 3.788240 5.780570 2.440310 5.637540 2.792471 7.093254 1.392432 6.842046 8.062179 2.417825 7.978913 0.000000 9.705052 3.938328 4.850136 5.205358 6.137047 4.896317 7.074876 6.417437 4.317066 5.823493 2.818989 5.370607 2.424024 7.207287 2.418751 6.447289 8.018598 1.392883 7.715056 1.401405 0.000000 5.054168 4.369899 2.173994 1.125569 2.806085 2.733919 3.138502 3.100231 2.168863 2.161452 3.441734 3.458274 4.204184 2.554531 4.366339 4.598843 3.945097 5.526078 4.803034 5.642068 6.131810 0.000000 6.545494 3.924146 2.099993 3.347431 1.112371 2.856763 2.201037 3.052752 4.563020 3.624192 4.650942 3.894602 4.368908 4.406097 5.623196 4.847041 5.239972 5.132844 5.453605 6.237881 6.020584 3.841838 0.000000 4.842035 3.972522 2.182853 2.607437 1.104123 3.328418 2.212473 3.359174 4.110877 2.476112 4.721960 3.152451 4.658677 2.822419 5.893163 3.958055 3.674163 5.768807 4.185833 6.802938 6.748741 2.847980 1.777100 0.000000 7.678052 4.739143 2.180054 2.596095 3.325918 1.103253 3.356625 2.213017 2.625989 4.081393 2.806851 4.835092 3.733031 5.040869 2.958666 6.226484 6.366174 4.563674 6.894070 3.951018 4.654885 2.718579 3.902352 4.144907 0.000000 8.236275 4.482903 2.100528 3.342943 2.859133 1.112419 3.057081 2.201218 3.713857 4.533117 3.390059 4.962523 3.690957 5.630073 3.653936 6.304597 6.817743 4.193151 7.131340 4.163659 4.409785 3.777395 2.915783 3.906048 1.776566 0.000000 7.259684 6.095395 3.328990 4.358623 2.195678 3.226984 1.101806 2.197108 5.664094 4.995200 6.079605 5.756611 6.235352 5.359004 6.801817 6.718862 6.360034 7.058336 6.993051 7.563963 7.679662 4.234590 2.368071 2.813529 4.202890 3.533405 0.000000 5.987123 5.984581 3.104161 3.518151 2.197867 3.219923 1.101970 2.192327 4.907542 4.128417 5.731598 5.214293 6.136416 4.169722 6.548792 6.146118 5.270567 7.223331 6.177452 7.573287 7.874526 3.020326 3.040477 2.389987 3.918474 4.006171 1.764106 0.000000 7.481093 6.296100 3.108683 3.523317 3.223235 2.198799 2.191816 1.101740 4.305776 4.801513 4.980647 5.902579 5.774597 5.225551 5.322773 7.133114 6.565750 6.724306 7.427560 6.335953 6.972220 2.964823 4.004828 3.926394 2.390940 3.039234 2.928890 2.333300 0.000000 8.537608 6.395503 3.326890 4.357287 3.222534 2.195671 2.196491 1.101825 5.142055 5.562019 5.365625 6.383604 5.869380 6.216534 5.616470 7.630813 7.470335 6.535264 8.119315 6.309371 6.737467 4.191246 3.522499 4.200750 2.817802 2.366343 2.346840 2.932174 1.764168 0.000000 6.655516 4.417081 3.080136 2.172911 4.396948 3.125220 4.822749 4.133579 1.110198 3.343626 2.150745 4.129078 3.448819 4.159324 2.554453 5.384270 5.390440 4.585813 5.929975 3.945271 4.781101 2.276613 5.176474 4.725470 2.371466 3.880107 5.870577 5.001400 3.962160 5.004131 0.000000 5.657623 3.450275 3.422428 2.187571 4.631277 4.136221 5.491064 5.231354 1.113873 2.492353 2.135990 2.933071 2.951478 3.333097 3.115173 3.984377 4.270208 4.237775 4.564241 4.342041 4.797399 2.700687 5.326602 4.631829 3.722607 4.799637 6.527724 5.621976 5.238552 6.192425 1.758021 0.000000 2.835624 4.981140 3.784001 2.709461 3.744416 4.779490 4.243290 4.873210 3.781214 2.173360 5.087958 3.410437 5.505562 1.090031 6.247006 3.893539 2.157518 6.896528 3.424822 7.493074 7.774639 2.272658 4.711139 3.046929 4.963854 5.745777 5.168522 3.714570 4.747847 5.956089 4.138027 3.685076 0.000000 8.753263 5.002793 4.218034 3.956259 5.693083 3.803504 6.125567 5.090800 2.675369 5.111967 2.165750 5.459870 3.398967 6.194847 1.088642 6.750193 7.338978 3.877699 7.603806 2.148133 3.402513 4.344741 6.160777 6.292605 2.878533 3.991991 7.011472 6.600110 5.100038 5.606994 2.263594 3.279685 6.326154 0.000000 4.848969 2.717251 5.139154 4.729974 5.379459 6.591129 6.858948 7.513426 5.072199 3.429789 5.155729 2.175803 4.330381 3.897090 6.490673 1.093511 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6.460014 5.777751 4.728261 7.276356 5.716030 7.590324 7.951397 2.684197 3.080188 2.462998 3.915215 3.958455 1.780235 0.000000 7.174806 6.442745 3.070701 3.364006 3.258551 2.227915 2.217712 1.104714 4.135927 4.615743 4.974391 5.823730 5.884460 4.937778 5.344182 7.012963 6.290550 6.921249 7.228870 6.471622 7.184416 2.752058 3.930925 4.051550 2.446226 3.064206 2.942511 2.361113 0.000000 8.283014 6.725436 3.339355 4.281417 3.196779 2.219114 2.225873 1.104211 5.096762 5.478113 5.505080 6.448180 6.161611 6.002037 5.766038 7.660138 7.277838 6.946984 8.037658 6.606394 7.154421 4.048364 3.354822 4.209736 2.841248 2.380540 2.399079 2.995482 1.778506 0.000000 6.862045 4.511392 3.021820 2.190387 4.373618 3.056873 4.683239 3.972853 1.105286 3.409400 2.135029 4.208707 3.465323 4.258318 2.538460 5.493123 5.523212 4.597368 6.068421 3.947285 4.794493 2.297699 5.117626 4.799804 2.309962 3.892080 5.755339 4.734224 3.730056 4.855688 0.000000 5.863085 3.546375 3.417669 2.173096 4.644723 4.131734 5.326034 5.089007 1.107499 2.547093 2.169434 3.017491 3.007405 3.411156 3.165802 4.109570 4.401081 4.304650 4.715400 4.418934 4.879259 2.620504 5.427609 4.685747 3.711808 4.918257 6.410220 5.238196 4.976267 6.090365 1.765084 0.000000 2.915879 5.092223 3.731706 2.697336 3.719069 4.676953 3.848887 4.555707 3.829498 2.173754 5.150423 3.430360 5.601780 1.094906 6.314276 3.898382 2.170593 7.006893 3.439200 7.590767 7.888981 2.203301 4.787648 3.222501 4.949073 5.648484 4.718258 3.085919 4.364193 5.617980 4.212884 3.724964 0.000000 8.947303 5.099181 4.183948 3.969860 5.651553 3.805184 6.090366 5.064812 2.677545 5.167136 2.166383 5.550563 3.415714 6.268923 1.097483 6.882922 7.460924 3.891877 7.751800 2.169787 3.427513 4.360512 6.052240 6.274216 2.837564 4.116348 7.037603 6.447321 5.020928 5.620845 2.222065 3.308643 6.363597 0.000000 4.963567 2.756979 5.254396 4.770128 5.459991 6.720936 6.798996 7.547990 5.172543 3.449023 5.287655 2.179030 4.473756 3.898708 6.648039 1.095344 3.408630 5.323035 2.165666 7.257162 6.679205 5.562722 5.812765 4.691805 7.053826 7.111171 7.489932 6.757308 7.948517 8.479043 6.249908 4.807267 4.993538 7.394999 0.000000 9.164046 2.725453 4.933881 5.282179 5.869090 5.601498 7.244327 7.100095 4.779798 5.396908 3.453984 4.527596 2.180263 6.773461 3.890732 5.364120 7.338799 1.096346 6.752476 3.431081 2.171226 6.375508 5.674152 6.037964 5.607769 5.327014 7.919804 7.844572 7.726783 7.639306 5.580708 5.110045 7.544476 4.988209 5.132034 0.000000 2.940989 4.884429 6.229526 5.479233 6.096362 7.677840 7.058229 8.067618 6.211076 3.957108 6.860750 3.458817 6.429145 3.444802 8.264231 2.181163 2.182497 7.522401 1.093394 9.146661 8.814357 5.844664 6.693681 5.103642 8.067418 8.297167 7.683574 6.649369 8.271217 9.064056 7.124966 5.706227 4.344228 8.783502 2.501945 7.496437 0.000000 10.906730 5.750353 5.694139 5.884071 7.075789 5.319638 7.760253 6.758570 4.699358 6.896962 3.468821 6.857160 3.926659 8.190313 2.177740 8.117521 9.253243 3.435127 9.245658 1.095095 2.183970 6.531328 7.125278 7.735265 4.588842 5.115406 8.555654 8.349607 6.990359 7.075422 4.599675 5.271132 8.481117 2.499752 8.341742 4.342201 10.210926 0.000000 10.992952 4.858300 5.984579 6.380760 7.158085 6.065639 8.240881 7.624750 5.476690 6.980668 3.959131 6.460057 3.447295 8.386669 3.434253 7.509815 9.198920 2.170686 8.834863 2.186258 1.095290 7.318187 6.958295 7.632571 5.732482 5.647059 8.930947 8.928990 8.140243 7.970577 5.865926 5.953424 8.953718 4.342067 7.426446 2.493772 9.672504 2.530040 0.000000 0.4111081 0.1832268 0.1450587 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= 249 250 251 251 251 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 72124 LenC2= 12883 LenP2D= 40677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.98D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 251 251 251 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1607.97482433416 -1608.07581422458 -0.100989890428 -1608.33103654765 -0.255222323069 -1608.32599593688 0.005040610775 -1608.34494693220 -0.018950995324 -1608.34773420003 -0.002787267826 -1608.34778716530 -0.000052965272 -1608.34779548074 -0.000008315440 -1608.34787730255 -0.000081821817 -1608.34788251799 -0.000005215436 -1608.34787913550 0.000003382488 -1608.34788368486 -0.000004549354 -1608.34788377262 -0.000000087763 -1608.34788377387 -0.000000001251 -1608.34788377395 -0.000000000080 -1608.34788377402 -0.000000000070 -1608.34788377404 -0.000000000015 -1608.34788377 17 1.603086884488e+03 -7.654115815364e+03 2.506630941754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. -4.59285480e-01 6.76889294e-01 3.33515180e-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 17 16 7 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 1 1 0.043766437 0.003762284 0.015510692 -0.003900806 -0.014987974 -0.036191832 0.010298401 0.001544181 0.016626179 0.004396922 0.003496380 -0.004555283 -0.006406661 -0.006207907 -0.014498193 -0.011691269 -0.005915764 -0.011137517 0.008550502 0.005873520 -0.002317663 -0.003772270 0.007725133 0.005897171 0.002184368 -0.002025647 0.015620211 0.005043103 0.016598831 0.011529233 -0.003083662 0.006892740 0.012944171 0.007489995 -0.002216925 0.004727505 -0.010159136 0.000385264 0.002637987 -0.005252652 -0.000218336 -0.000017852 0.002212900 0.000228781 0.000109974 0.004415543 -0.005612546 -0.003947644 -0.018541619 -0.003795029 -0.008031381 -0.006380195 -0.002117389 -0.005026216 0.003497942 -0.003850682 -0.003246445 -0.012671547 0.001134608 0.003711199 -0.007975825 -0.001332966 -0.003397395 0.000980989 -0.004792069 -0.002752878 0.002357680 0.002775118 0.001985263 -0.003455774 -0.002335697 0.001493485 0.001623068 -0.002709305 -0.001521844 0.000983899 0.002802351 0.003387184 0.000522191 0.000693264 -0.001709668 0.001532469 -0.000298398 0.001767913 0.000938485 -0.000018322 0.002242590 -0.001672723 0.000867619 -0.000368010 -0.003027629 -0.001747778 -0.003291603 0.001952529 0.004333430 -0.001464284 -0.000052716 0.002296702 0.001974072 0.001292435 0.002387701 0.004768933 -0.001645802 -0.000261581 -0.000262198 0.001807222 -0.001107482 -0.001939161 0.002223568 -0.001725120 -0.000516886 -0.004510964 0.000793614 0.002127844 -0.003869403 -0.001314606 -0.002867654 0.043766437 0.007860065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1608.36576958748 -1608.36579052599 -0.000020938513 -1608.36579138994 -0.000000863947 -1608.36611024526 -0.000318855320 -1608.36611417305 -0.000003927784 -1608.36611242393 0.000001749118 -1608.36611472472 -0.000002300794 -1608.36611476679 -0.000000042064 -1608.36611476714 -0.000000000352 -1608.36611476740 -0.000000000261 -1608.36611476742 -0.000000000018 -1608.36611477 11 1.602054510923e+03 -7.588758290798e+03 2.474466209485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704566 -88.098905 -13.988763 -9.969635 -9.951376 -9.944269 -9.942090 -9.932577 -9.926198 -9.924628 -9.924443 -9.921816 -9.914662 -9.911445 -9.908988 -9.908965 -9.907730 -9.906508 -9.904623 -9.893974 -9.892503 -9.183571 -7.700370 -7.009313 -6.995597 -6.995294 -5.724088 -5.717702 -5.709868 -0.851225 -0.816121 -0.790256 -0.772549 -0.733484 -0.721854 -0.700532 -0.685560 -0.679822 -0.653527 -0.647492 -0.620062 -0.596352 -0.564615 -0.546306 -0.545584 -0.523097 -0.514893 -0.501043 -0.465189 -0.457988 -0.441410 -0.439296 -0.421613 -0.418893 -0.415300 -0.400701 -0.399012 -0.385822 -0.379966 -0.375659 -0.366997 -0.360585 -0.356000 -0.347774 -0.340069 -0.334858 -0.322873 -0.313451 -0.313005 -0.303882 -0.303340 -0.300492 -0.298618 -0.295899 -0.279889 -0.277577 -0.269648 -0.261370 -0.240720 -0.229523 -0.221291 -0.180820 -0.165252 -0.056248 -0.054925 -0.038559 -0.032905 -0.017632 0.014030 0.021002 0.059552 0.076316 0.083043 0.090816 0.093866 0.101347 0.108941 0.110433 0.114044 0.121898 0.125456 0.131683 0.136366 0.141544 0.145786 0.151959 0.153110 0.160765 0.161643 0.167135 0.174011 0.184344 0.190095 0.198562 0.203323 0.206508 0.215884 0.222593 0.229851 0.234883 0.244984 0.249600 0.255892 0.260596 0.270877 0.275711 0.277671 0.282094 0.292870 0.293991 0.296421 0.299899 0.313543 0.316997 0.324569 0.334167 0.336923 0.339206 0.346990 0.352653 0.356078 0.359665 0.366084 0.372730 0.379793 0.380986 0.386574 0.388119 0.391722 0.394123 0.399028 0.402162 0.408566 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0.17076 -0.16886 1.12884 0.22936 0.43323 -0.13060 1.39757 1.21957 1.13365 0.89913 0.22752 -0.00888 0.80426 -0.65968 2.16303 1.61641 -0.37559 1.51951 -0.62265 0.01426 0.87381 0.39839 1.99899 0.21793 0.35315 0.02269 0.00493 -0.08957 -0.00071 -0.00032 0.00227 -0.12139 0.00701 -0.05154 -0.08109 0.03469 -0.00056 -0.11545 0.00324 -0.05491 -0.02859 0.00204 -0.02589 -0.02589 0.01332 -0.01498 0.02992 0.08138 0.02933 0.01150 0.02806 -0.00534 -0.02554 0.00109 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 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 37 H 1S 2S 38 H 1S 2S 39 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 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22402 0.97461 1.01029 1.08763 0.92849 1.78452 1.80252 1.80052 0.22875 0.22754 0.22784 0.69093 0.91807 0.89097 0.61972 0.96726 0.93651 0.74105 1.22732 0.97848 1.00592 1.08189 0.86646 1.78805 1.80765 1.79964 0.21185 0.20934 0.21085 0.57526 0.81922 0.71292 0.30048 0.84050 0.69310 1.15950 0.83074 0.83795 0.78337 0.98039 1.01782 0.98463 0.15265 0.21231 0.15161 1.17437 0.81392 0.72558 0.65286 0.87531 0.86305 0.84980 0.06482 0.06993 0.08417 1.17435 0.81412 0.73392 0.64011 0.88344 0.85886 0.88268 0.16699 0.13903 0.12971 1.17436 0.81411 0.73361 0.64137 0.87939 0.80978 0.93430 0.12589 0.08266 0.22352 1.17433 0.81425 0.72600 0.61079 0.88147 0.87804 0.88764 0.15367 0.14454 0.18161 1.17433 0.81425 0.72527 0.61450 0.85242 0.88864 0.90465 0.10389 0.15531 0.22084 1.17426 0.81406 0.72034 0.69696 0.87717 0.90745 0.89247 0.11604 0.24908 0.19398 1.17438 0.81381 0.75466 0.38452 0.90583 0.84955 0.83019 -0.18746 -0.11742 -0.04380 1.17438 0.81392 0.75544 0.36442 0.91010 0.80393 0.86909 -0.14880 0.04448 -0.25298 1.17440 0.81379 0.73557 0.74384 0.84302 0.88546 0.84623 0.06356 0.14155 0.11317 1.17444 0.81379 0.74052 0.73912 0.84386 0.83498 0.88507 0.04712 0.19013 0.02277 1.17436 0.81396 0.75054 0.54249 0.90157 0.88094 0.84318 0.05210 0.22373 0.24257 1.17440 0.81403 0.75359 0.54984 0.91341 0.80791 0.89066 0.04770 0.25580 0.23399 1.17437 0.81404 0.75265 0.53936 0.89974 0.87999 0.83477 -0.04713 0.17559 0.22613 1.17448 0.81396 0.74659 0.65610 0.77037 0.90937 0.85871 -0.02901 0.06608 0.13900 1.17436 0.81407 0.75111 0.54070 0.90216 0.81605 0.90121 -0.03780 0.22598 0.19446 1.17438 0.81408 0.75264 0.54051 0.92761 0.86816 0.82237 0.09834 0.10854 0.13574 1.17439 0.81415 0.75327 0.52180 0.93187 0.80087 0.87869 0.12426 0.18970 0.05930 1.17441 0.81416 0.75455 0.53535 0.92638 0.79769 0.88169 0.09456 0.19241 0.07154 0.51758 0.27613 0.51634 0.26810 0.51609 0.23272 0.51944 0.25382 0.51634 0.25072 0.51432 0.26650 0.51656 0.25989 0.51646 0.26171 0.51483 0.26284 0.51661 0.25958 0.50932 0.24231 0.51221 0.22509 0.51706 0.25613 0.51282 0.23299 0.51457 0.24199 0.51104 0.22962 0.51591 0.25519 0.51568 0.25397 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 Cl S N 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 H H -0.064026 0.130035 -0.110986 -0.173808 -0.423222 -0.418985 -0.452353 -0.454104 -0.641820 0.635732 0.666020 -0.360590 -0.291804 -0.425429 -0.441328 -0.249519 -0.105639 -0.282296 -0.242363 -0.248309 -0.242735 0.206294 0.215561 0.251189 0.226740 0.232939 0.219181 0.223554 0.221837 0.222325 0.223810 0.248362 0.262706 0.226803 0.254197 0.243446 0.259337 0.228903 0.230347 0.00000 -6.32973467e-01 6.01181553e-01 2.81720427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6089 1.5281 0.7161 2.3315 -140.8853 -132.4534 -134.6113 -1.8649 -4.0119 5.9552 -4.9019 3.5299 1.3720 -1.8649 -4.0119 5.9552 -227.5700 25.7591 4.8724 -22.1551 -7.6116 -20.2796 -48.4423 8.1350 -20.2704 0.8964 -6543.3145 -2756.3651 -897.4635 101.9784 -162.5210 -12.5442 -147.0849 -96.6793 -138.2038 -1512.1362 -1210.1988 -585.2241 52.6927 -39.4781 27.4102 0 -1608.3661148 9.613E-9 2.522E-5 -3.6444661,2.6244071,1.0200589,-1.386476,-2.9827718,4.4275223 C01 [X(C18H18Cl1N1S1)] -0.6329735 0.6011816 0.2817204 @ -0.000032694 -0.000001923 -0.000012891 0.000006986 0.000010397 0.000053061 0.000053632 0.000004582 0.000063982 -0.000031081 0.000097941 -0.000111707 -0.000056483 -0.000082507 0.000031788 0.000024526 -0.000071727 -0.000004941 -0.000014899 0.000038304 0.000039918 0.000033101 0.000030928 -0.000025338 -0.000063590 -0.000049263 -0.000001756 -0.000003756 -0.000037235 -0.000030544 0.000025520 0.000003106 0.000019094 -0.000001796 0.000030337 -0.000002837 -0.000003491 -0.000001354 -0.000025082 0.000008532 0.000023775 0.000007714 -0.000009001 0.000015259 0.000007801 -0.000009506 -0.000016788 -0.000014584 0.000030566 0.000005672 0.000015002 0.000023026 -0.000008323 -0.000022525 0.000003012 0.000005132 -0.000006201 0.000012619 -0.000008454 -0.000006845 -0.000003237 -0.000000108 0.000000870 0.000003408 0.000007581 0.000015405 -0.000004737 0.000006510 -0.000010356 0.000003059 0.000011449 0.000008346 0.000003110 -0.000000823 0.000002030 -0.000004411 0.000002879 -0.000011246 -0.000001277 -0.000003679 -0.000001230 0.000001270 0.000004019 0.000008131 0.000000615 -0.000008946 0.000008667 -0.000006864 -0.000003832 0.000012965 0.000006684 -0.000001130 0.000004562 0.000007644 -0.000001628 -0.000006955 0.000000668 -0.000002538 -0.000000370 -0.000003259 -0.000007819 -0.000002339 0.000004193 0.000004589 -0.000001133 -0.000001907 0.000005035 -0.000000198 0.000001936 0.000004123 0.000001159 -0.000002229 -0.000003200 -0.000002030 0.000000111 -0.000000343 0.000000613 297.7172999999998 AuxInfo=1/0/N:20,21,7,8,15,18,19,16,5,6,9,14,11,17,10,4,13,12,1,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39ClSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s9;s2s10;s2s11;s10;s11;s12;s1s14;s13;s16s17;s15;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000208165 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.7172999999998 0 1 AuxInfo=1/0/N:20,21,7,8,15,18,19,16,5,6,9,14,11,17,10,4,13,12,1,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39ClSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s9;s2s10;s2s11;s10;s11;s12;s1s14;s13;s16s17;s15;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32195.inp" -scrdir="/scratch/" chk=000208165-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 000208165 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 35 32 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 (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| 0.000373 0.000088 0.110010 0.027632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.774301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.8714235147 262 600 262 83 83 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 39 39 39 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 0 297.7172999999998 AuxInfo=1/0/N:20,21,7,8,15,18,19,16,5,6,9,14,11,17,10,4,13,12,1,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39ClSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s9;s2s10;s2s11;s10;s11;s12;s1s14;s13;s16s17;s15;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454117 0.000000 6.244111 3.450993 0.000000 5.305597 3.391706 1.494483 0.000000 5.930470 4.173252 1.493653 2.519243 0.000000 7.413991 4.698536 1.495785 2.500316 2.330492 0.000000 6.241193 5.625263 2.448834 3.192167 1.564728 2.476969 0.000000 7.280224 5.913957 2.464424 3.230084 2.463430 1.571805 1.564933 0.000000 6.295467 3.435961 2.527150 1.569753 3.895192 3.069617 4.546452 4.147927 0.000000 4.127539 2.925583 2.497622 1.524065 2.957422 3.841675 3.895897 4.428041 2.543333 0.000000 7.454222 2.941714 2.882315 2.626673 4.332470 3.305022 5.240094 4.738264 1.519934 3.442429 0.000000 4.637409 1.832749 3.189881 2.595546 3.651422 4.632575 4.915140 5.475388 3.150439 1.420877 3.507560 0.000000 7.547641 1.841019 3.209221 3.227760 4.424945 3.967695 5.652845 5.436496 2.603599 3.556511 1.418559 3.075883 0.000000 2.794238 4.195961 3.548359 2.523537 3.603638 4.757110 4.165031 4.933349 3.609382 1.418534 4.747189 2.437935 4.957328 0.000000 8.757014 4.202013 3.842352 3.765889 5.315489 3.735054 6.020504 5.182846 2.521805 4.794367 1.421608 4.928405 2.425173 6.041972 0.000000 4.102530 2.710225 4.504703 3.884460 4.684668 5.978412 5.913328 6.684628 4.458547 2.460131 4.838791 1.420210 4.272667 2.803515 6.247618 0.000000 1.825382 4.630449 4.751814 3.828445 4.635945 6.061924 5.299040 6.238953 4.784295 2.454623 5.785776 2.812113 5.759313 1.404645 7.143373 2.415560 0.000000 8.883531 2.695241 4.314052 4.582665 5.447946 4.840620 6.700072 6.383707 3.892777 4.936147 2.466280 4.304833 1.419830 6.341617 2.794396 5.350985 7.074050 0.000000 2.798287 4.062572 5.164574 4.386029 5.115843 6.603247 6.091161 7.026998 5.155654 2.863717 5.849433 2.467154 5.503187 2.451600 7.256561 1.409403 1.406598 6.675548 0.000000 9.933590 4.656501 4.815388 4.983079 6.204552 4.662424 7.021127 6.176147 3.843751 5.897801 2.483119 5.785673 2.831650 7.225330 1.409518 7.038097 8.244410 2.437856 8.187709 0.000000 9.987338 4.049937 5.009428 5.314432 6.258388 5.147269 7.321982 6.717159 4.381443 5.953389 2.863933 5.525225 2.458834 7.350910 2.434106 6.651216 8.211165 1.408401 7.931005 1.413132 0.000000 5.076358 4.481605 2.171622 1.119474 2.858709 2.732676 2.966992 2.950332 2.161485 2.124045 3.481424 3.454730 4.285364 2.506042 4.419025 4.577804 3.909069 5.627252 4.778613 5.732886 6.242114 0.000000 6.815962 4.342845 2.110082 3.415141 1.106922 2.680722 2.200814 2.942036 4.611632 3.817957 4.724615 4.210853 4.597746 4.575245 5.605168 5.197601 5.482380 5.380996 5.771465 6.278123 6.174043 3.891993 0.000000 5.033961 3.950232 2.154222 2.678775 1.100735 3.315151 2.248094 3.416784 4.160366 2.504972 4.706577 3.098021 4.632176 2.932416 5.872862 3.886392 3.746762 5.734547 4.176426 6.787106 6.723127 3.041667 1.783701 0.000000 7.777497 4.921662 2.157617 2.628052 3.308049 1.100959 3.392434 2.247281 2.631653 4.121262 2.858920 4.924122 3.848578 5.068815 2.991149 6.319064 6.419571 4.697360 6.975757 4.033244 4.782180 2.785689 3.737857 4.186160 0.000000 8.275749 4.874902 2.115763 3.391223 2.721452 1.105996 3.034668 2.209179 3.831755 4.600851 3.651167 5.155392 4.070244 5.623488 3.900341 6.490925 6.852327 4.650877 7.247953 4.517608 4.859745 3.791254 2.605958 3.765270 1.777103 0.000000 6.841394 6.396218 3.370488 4.258589 2.224169 3.286127 1.104012 2.232956 5.616351 4.841474 6.206212 5.755195 6.512083 5.030618 6.943008 6.653555 6.030428 7.458158 6.786153 7.846184 8.077819 4.062188 2.419879 2.800303 4.265304 3.567782 0.000000 5.434316 5.945830 2.972769 3.209143 2.210897 3.193801 1.105515 2.215148 4.632517 3.718380 5.595781 4.911661 6.094980 3.621134 6.460015 5.777752 4.728261 7.276356 5.716031 7.590324 7.951397 2.684198 3.080189 2.462998 3.915216 3.958456 1.780235 0.000000 7.174806 6.442746 3.070702 3.364007 3.258552 2.227915 2.217712 1.104714 4.135927 4.615743 4.974391 5.823731 5.884461 4.937778 5.344182 7.012964 6.290551 6.921249 7.228871 6.471621 7.184416 2.752059 3.930925 4.051550 2.446226 3.064207 2.942512 2.361114 0.000000 8.283014 6.725436 3.339355 4.281416 3.196779 2.219113 2.225873 1.104211 5.096762 5.478112 5.505079 6.448179 6.161611 6.002037 5.766037 7.660138 7.277838 6.946983 8.037658 6.606394 7.154420 4.048364 3.354822 4.209736 2.841247 2.380540 2.399079 2.995482 1.778506 0.000000 6.862045 4.511393 3.021821 2.190386 4.373618 3.056874 4.683239 3.972853 1.105286 3.409400 2.135030 4.208708 3.465324 4.258318 2.538461 5.493125 5.523212 4.597369 6.068421 3.947285 4.794493 2.297699 5.117626 4.799804 2.309961 3.892080 5.755339 4.734224 3.730056 4.855687 0.000000 5.863084 3.546375 3.417668 2.173095 4.644723 4.131734 5.326033 5.089007 1.107498 2.547093 2.169433 3.017491 3.007405 3.411156 3.165802 4.109571 4.401081 4.304649 4.715400 4.418934 4.879259 2.620503 5.427608 4.685747 3.711808 4.918257 6.410220 5.238196 4.976266 6.090364 1.765085 0.000000 2.915879 5.092223 3.731705 2.697336 3.719069 4.676953 3.848886 4.555707 3.829498 2.173753 5.150423 3.430360 5.601781 1.094906 6.314276 3.898383 2.170593 7.006892 3.439200 7.590766 7.888981 2.203300 4.787649 3.222501 4.949073 5.648484 4.718258 3.085920 4.364193 5.617980 4.212884 3.724963 0.000000 8.947303 5.099181 4.183948 3.969859 5.651553 3.805184 6.090365 5.064812 2.677545 5.167136 2.166383 5.550563 3.415715 6.268923 1.097483 6.882922 7.460924 3.891877 7.751799 2.169787 3.427513 4.360511 6.052239 6.274216 2.837564 4.116348 7.037603 6.447321 5.020928 5.620844 2.222065 3.308642 6.363596 0.000000 4.963566 2.756979 5.254395 4.770128 5.459991 6.720937 6.798995 7.547990 5.172544 3.449023 5.287654 2.179030 4.473756 3.898708 6.648039 1.095344 3.408631 5.323034 2.165666 7.257162 6.679204 5.562722 5.812765 4.691805 7.053826 7.111171 7.489932 6.757309 7.948517 8.479042 6.249908 4.807267 4.993538 7.394998 0.000000 9.164045 2.725453 4.933881 5.282179 5.869090 5.601498 7.244326 7.100096 4.779798 5.396908 3.453984 4.527595 2.180262 6.773461 3.890732 5.364120 7.338799 1.096347 6.752476 3.431082 2.171226 6.375507 5.674151 6.037964 5.607769 5.327014 7.919804 7.844572 7.726783 7.639306 5.580708 5.110045 7.544476 4.988209 5.132034 0.000000 2.940988 4.884429 6.229526 5.479234 6.096363 7.677841 7.058228 8.067618 6.211076 3.957108 6.860750 3.458817 6.429146 3.444802 8.264232 2.181163 2.182497 7.522401 1.093394 9.146661 8.814357 5.844664 6.693681 5.103642 8.067419 8.297167 7.683575 6.649370 8.271217 9.064056 7.124967 5.706227 4.344228 8.783502 2.501946 7.496437 0.000000 10.906729 5.750354 5.694140 5.884071 7.075789 5.319638 7.760252 6.758570 4.699358 6.896962 3.468822 6.857160 3.926659 8.190313 2.177739 8.117522 9.253244 3.435127 9.245658 1.095095 2.183970 6.531327 7.125278 7.735265 4.588842 5.115406 8.555654 8.349608 6.990359 7.075422 4.599675 5.271132 8.481116 2.499752 8.341742 4.342202 10.210927 0.000000 10.992951 4.858299 5.984579 6.380759 7.158085 6.065639 8.240880 7.624750 5.476690 6.980668 3.959131 6.460057 3.447294 8.386669 3.434252 7.509816 9.198920 2.170686 8.834863 2.186258 1.095290 7.318187 6.958295 7.632571 5.732482 5.647058 8.930947 8.928990 8.140243 7.970576 5.865926 5.953424 8.953718 4.342067 7.426445 2.493772 9.672504 2.530040 0.000000 C18H18ClNS 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 0 297.7172999999998 AuxInfo=1/0/N:20,21,7,8,15,18,19,16,5,6,9,14,11,17,10,4,13,12,1,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39ClSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s9;s2s10;s2s11;s10;s11;s12;s1s14;s13;s16s17;s15;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4111080 0.1832268 0.1450587 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= 14535 NPrTT= 72124 LenC2= 12883 LenP2D= 40677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.98D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 250 251 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1608.01732680764 -1608.10056285989 -0.083236052253 -1608.34724257387 -0.246679713982 -1608.34224311980 0.004999454067 -1608.36234328441 -0.020100164603 -1608.36597193706 -0.003628652657 -1608.36603393884 -0.000062001773 -1608.36604128852 -0.000007349684 -1608.36605097996 -0.000009691439 -1608.36605577306 -0.000004793094 -1608.36605302572 0.000002747340 -1608.36605647759 -0.000003451879 -1608.36605654350 -0.000000065902 -1608.36605654510 -0.000000001600 -1608.36605654532 -0.000000000222 -1608.36605654532 -0.000000000006 -1608.36605655 16 1.602054695547e+03 -7.588758017717e+03 2.474465842110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 810000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.73D+02 1.33D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 6.04D+01 1.42D+00. 117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.12D-01 1.34D-01. 117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.97D-04 3.32D-03. 80 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.22D-07 2.57D-05. 8 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.42D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 5.74D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.622 2.490 193.835 0.350 31.150 155.335 593.013 6.343 343.011 13.198 109.093 309.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6214.300S 2017-11-10T13:11:23.000+01:00 -100.70457 -88.09892 -13.98875 -9.96963 -9.95137 -9.94427 -9.94210 -9.93257 -9.92620 -9.92464 -9.92444 -9.92183 -9.91465 -9.91144 -9.90899 -9.90897 -9.90772 -9.90652 -9.90463 -9.89397 -9.89250 -9.18357 -7.70038 -7.00932 -6.99560 -6.99530 -5.72410 -5.71771 -5.70988 -0.85122 -0.81612 -0.79026 -0.77255 -0.73348 -0.72186 -0.70054 -0.68556 -0.67982 -0.65353 -0.64749 -0.62006 -0.59636 -0.56462 -0.54631 -0.54558 -0.52310 -0.51489 -0.50105 -0.46519 -0.45799 -0.44140 -0.43930 -0.42162 -0.41889 -0.41530 -0.40070 -0.39901 -0.38582 -0.37996 -0.37566 -0.36700 -0.36059 -0.35600 -0.34778 -0.34007 -0.33486 -0.32288 -0.31345 -0.31301 -0.30389 -0.30334 -0.30050 -0.29862 -0.29590 -0.27989 -0.27758 -0.26965 -0.26138 -0.24072 -0.22952 -0.22129 -0.18083 -0.16525 -0.05624 -0.05492 -0.03857 -0.03291 -0.01763 0.01403 0.02100 0.05955 0.07632 0.08305 0.09082 0.09386 0.10136 0.10894 0.11044 0.11404 0.12190 0.12546 0.13168 0.13638 0.14156 0.14578 0.15196 0.15311 0.16077 0.16164 0.16714 0.17402 0.18435 0.19010 0.19859 0.20332 0.20649 0.21590 0.22257 0.22986 0.23485 0.24495 0.24961 0.25585 0.26060 0.27086 0.27572 0.27765 0.28210 0.29286 0.29398 0.29644 0.29990 0.31353 0.31701 0.32457 0.33419 0.33691 0.33921 0.34699 0.35263 0.35609 0.35968 0.36609 0.37274 0.37978 0.38099 0.38657 0.38811 0.39171 0.39411 0.39903 0.40217 0.40858 0.41422 0.42483 0.42934 0.43079 0.44463 0.44776 0.45591 0.46726 0.46940 0.48321 0.48697 0.49513 0.50249 0.51862 0.52767 0.53457 0.54750 0.55921 0.56138 0.58404 0.58843 0.59933 0.61131 0.61855 0.62730 0.63369 0.63607 0.66705 0.67675 0.68366 0.69033 0.69755 0.71559 0.73217 0.76059 0.76409 0.77969 0.81296 0.82674 0.85999 0.86757 0.88324 0.90194 0.91146 0.92766 0.93345 0.94545 0.95558 0.96369 0.97009 0.97987 1.00958 1.01185 1.02439 1.04198 1.04378 1.05882 1.06322 1.08261 1.10226 1.11858 1.13601 1.14531 1.14980 1.16883 1.19276 1.20730 1.21865 1.23007 1.23851 1.25461 1.27880 1.31984 1.33504 1.37913 1.40571 1.45603 1.49925 1.54497 1.59153 5.13643 5.18483 5.34678 5.87476 5.90599 5.90980 7.59547 8.81744 22.29346 22.33856 22.50284 22.52162 22.54999 22.56697 22.57345 22.60806 22.62384 22.64718 22.67216 22.67904 22.68299 22.69090 22.69895 22.71073 22.78404 22.78703 31.55203 191.87700 217.72013 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 Cl S N 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 H H -0.064004 0.130067 -0.110810 -0.174370 -0.422620 -0.419301 -0.452594 -0.453969 -0.641582 0.636018 0.666020 -0.360528 -0.292095 -0.425414 -0.441477 -0.249490 -0.105730 -0.282166 -0.242235 -0.248222 -0.242725 0.206304 0.215401 0.251067 0.226752 0.233036 0.219190 0.223589 0.221805 0.222321 0.223826 0.248341 0.262642 0.226809 0.254196 0.243417 0.259280 0.228892 0.230359 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 Cl S N C C C C C C C C C C C C C C C C C C -0.064004 0.130067 -0.110810 0.031934 0.043848 0.040487 -0.009814 -0.009843 -0.169415 0.636018 0.666020 -0.360528 -0.292095 -0.162772 -0.214668 0.004706 -0.105730 -0.038749 0.017045 -0.019331 -0.012366 0.00000 -6.44279157e-01 6.18901576e-01 2.08411712e-01 3.34622322e+02 2.49022948e+00 1.93834683e+02 3.49618907e-01 3.11504993e+01 1.55334628e+02 -14.9953 -10.4713 -0.0018 -0.0012 -0.0012 7.5840 12.4210 27.5262 50.1111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.5785 26.5881 50.0884 68.1158 79.2463 82.0862 101.3078 126.3835 149.4193 200.9759 214.2869 233.8574 255.8195 292.6388 310.1672 327.6319 348.9301 379.2044 398.8732 438.8211 446.5521 465.9238 497.7397 504.2830 549.9980 581.8144 602.7248 610.4192 642.1020 652.0320 664.9462 692.9929 717.2155 740.8515 755.3553 764.6238 799.3422 816.2183 828.4878 842.9270 857.5515 871.1068 880.3526 892.2336 907.4709 925.9264 939.2182 949.9240 964.1419 978.8629 983.8094 1022.5327 1028.3991 1035.1853 1051.8634 1060.5011 1064.6022 1092.9874 1106.9888 1121.7585 1129.5929 1166.8317 1173.7234 1180.8123 1192.3221 1207.8782 1215.6505 1228.3173 1240.5744 1249.3613 1254.5436 1278.7270 1292.3898 1297.9414 1316.1771 1317.2164 1333.2865 1356.1586 1367.8007 1380.0297 1397.9191 1420.8124 1456.2626 1462.4549 1467.0815 1470.0770 1472.7808 1484.3495 1490.2702 1567.2724 1580.8890 1586.4507 1600.3739 2840.0307 2989.5059 2993.7442 2998.4102 3002.9876 3015.7007 3039.7200 3054.4131 3077.5632 3092.9559 3098.9116 3112.4004 3125.7044 3141.2073 3142.5127 3147.1227 3164.2550 3175.2730 5.2520 4.3374 4.1842 1.8078 6.4671 3.8038 3.9939 4.6997 6.5301 4.3482 4.9199 6.0039 5.2703 4.3133 4.7630 3.0274 4.5200 7.2612 2.5055 3.0461 3.9857 4.8635 3.7591 4.6974 6.1947 5.4548 3.7882 2.9850 3.2381 5.9586 3.5604 3.2222 3.4459 2.5247 1.4771 5.3094 1.9085 1.3581 1.9033 2.3426 2.1004 2.0741 3.4503 1.6500 2.5138 1.7530 1.4575 1.3492 1.9721 1.3545 3.0874 3.2101 5.5443 5.0682 2.4379 2.4590 2.1467 2.0153 3.0595 1.8169 1.6365 1.2706 1.1147 1.2870 1.2298 1.7155 1.1995 1.6713 1.4041 1.5036 1.3160 1.3407 1.3644 1.2256 1.2451 1.5122 1.5595 1.5364 6.5131 5.4246 2.5942 2.0317 2.3118 1.1248 1.2037 1.1272 1.6378 1.1521 1.1197 6.9875 6.4789 7.3477 6.4918 1.0812 1.0620 1.0689 1.0593 1.0671 1.0646 1.0999 1.1016 1.1015 1.0978 1.1006 1.0878 1.0877 1.0894 1.0928 1.0919 1.1008 1.0962 0.0000 0.0018 0.0062 0.0049 0.0239 0.0151 0.0242 0.0442 0.0859 0.1035 0.1331 0.1935 0.2032 0.2176 0.2700 0.1915 0.3242 0.6152 0.2349 0.3456 0.4683 0.6221 0.5487 0.7038 1.1041 1.0879 0.8108 0.6553 0.7866 1.4926 0.9275 0.9117 1.0444 0.8164 0.4965 1.8289 0.7185 0.5331 0.7697 0.9807 0.9101 0.9273 1.5755 0.7739 1.2197 0.8855 0.7575 0.7173 1.0801 0.7647 1.7606 1.9775 3.4548 3.1999 1.5892 1.6294 1.4335 1.4184 2.2089 1.3471 1.2303 1.0192 0.9048 1.0573 1.0301 1.4746 1.0444 1.4857 1.2732 1.3828 1.2204 1.2916 1.3427 1.2165 1.2708 1.5459 1.6334 1.6649 7.1794 6.0868 2.9869 2.4165 2.8885 1.4174 1.5264 1.4352 2.0931 1.4956 1.4652 10.1125 9.5402 10.8957 9.7961 5.1383 5.5919 5.6443 5.6110 5.6698 5.7045 5.9881 6.0550 6.1469 6.1878 6.2272 6.2087 6.2612 6.3334 6.3584 6.3718 6.4938 6.5115 0.0570 0.4670 0.3240 0.0103 0.0817 0.8361 0.1449 0.2360 0.6360 1.2177 0.6163 0.5660 0.6016 0.1380 1.1363 0.5654 2.3897 2.4839 1.9876 6.2139 3.4393 3.9750 6.5478 7.2140 15.1655 7.4840 2.9874 4.8628 2.9513 17.7176 3.1532 9.3989 3.7143 35.5612 59.6529 6.5271 3.9627 38.5849 2.1611 14.1965 17.5972 10.3855 9.1134 21.6624 3.4334 18.5176 0.9576 0.0894 1.8637 0.9938 26.5343 7.1863 72.3925 34.0885 29.6492 16.8927 13.6613 35.6312 4.5605 6.1430 0.9855 4.4201 0.6959 4.2082 2.1986 5.7766 3.5959 7.3397 15.9389 7.3643 3.0953 5.0688 10.9554 1.0437 3.9637 4.8688 5.9977 1.4106 4.4675 1.0615 16.7943 17.7509 115.6170 0.8517 17.4793 9.5044 10.3265 30.5762 17.5348 4.8780 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