Gaussian 09 GINC-KIMIK2031 CBGUSER 000218889 EM64L-G09RevD.01 28-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 348.1529999999998 0 1 AuxInfo=1/0/N:9,11,8,13,6,15,19,18,7,10,16,14,20,12,21,17,1,5,4,3,2/CRV:7.3,8.3,13.3,15.3,16.3,18.2/rA:46BrSONN2CCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4;s9;s2s4;s11;s2s10;s13;s3s15;s3s5;s17;s18;s5;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19547.inp" -scrdir="/scratch/" chk=000218889.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 000218889 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 79 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 R47 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 12 14 16 17 7 10 12 17 20 7 8 22 23 24 25 9 26 27 11 28 29 14 32 33 13 30 31 34 35 15 36 37 38 39 16 40 41 42 43 18 19 44 21 45 21 46 1.8943 1.8569 1.8232 1.4791 1.3541 1.5005 1.4962 1.471 1.3667 1.36 1.5381 1.5334 1.1088 1.1069 1.1117 1.1116 1.5348 1.1074 1.1075 1.5346 1.1073 1.1075 1.5337 1.109 1.1151 1.5346 1.1074 1.1075 1.1054 1.1097 1.5327 1.108 1.108 1.1027 1.103 1.5241 1.1092 1.1092 1.1025 1.1025 1.4186 1.3872 1.0868 1.4062 1.093 1.4018 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 16 7 7 10 17 7 7 7 8 8 22 4 4 4 6 6 24 6 6 6 9 9 26 8 8 8 11 11 28 4 4 4 14 14 32 9 9 9 13 13 30 2 2 2 4 4 34 11 11 11 15 15 36 2 2 2 10 10 38 13 13 13 16 16 40 3 3 3 15 15 42 3 3 5 17 17 19 18 18 21 5 5 21 1 1 19 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 17 10 12 12 20 8 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 14 32 33 32 33 33 13 30 31 30 31 31 4 34 35 34 35 35 15 36 37 36 37 37 10 38 39 38 39 39 16 40 41 40 41 41 15 42 43 42 43 43 5 18 18 19 44 44 21 45 45 21 46 46 19 20 20 94.2068 117.7145 112.5523 113.116 107.9031 117.2636 110.9694 109.4555 110.2737 110.4253 110.1292 105.4461 108.8645 108.552 112.8512 109.4126 110.5476 106.5338 111.2439 109.9839 109.9868 109.785 109.8387 105.8622 111.367 109.8669 109.8267 109.9222 109.9402 105.7664 111.3694 110.3316 106.766 111.5303 110.3573 106.254 111.3207 109.8905 109.8867 109.9072 109.9119 105.7755 107.0686 109.4137 108.4486 113.6404 109.436 108.7134 111.1508 109.8105 109.8076 110.0164 110.02 105.902 105.3432 109.6341 109.306 112.3374 112.541 107.635 110.6791 110.6726 110.6747 109.7587 109.7518 105.1641 102.1193 108.097 108.0933 113.8603 113.8607 110.2085 119.8314 116.0377 124.1309 117.4204 119.9979 122.5818 119.1982 120.3536 120.4482 121.8862 115.9677 122.1461 120.1462 119.753 120.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 14 14 14 12 12 12 17 17 17 16 16 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 20 20 17 17 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 9 9 9 30 30 30 31 31 31 11 11 11 36 36 36 37 37 37 13 13 13 40 40 40 41 41 41 3 3 5 5 17 17 44 44 18 18 45 45 5 5 46 46 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 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 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 14 14 14 16 16 16 17 17 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 34 35 10 38 39 15 42 43 5 18 6 24 25 6 24 25 14 32 33 14 32 33 2 34 35 2 34 35 3 18 21 46 4 24 25 4 24 25 4 24 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 13 30 31 13 30 31 13 30 31 2 38 39 2 38 39 2 38 39 15 36 37 15 36 37 15 36 37 16 40 41 16 40 41 16 40 41 3 42 43 3 42 43 3 42 43 19 44 19 44 21 45 21 45 1 20 1 20 1 19 1 19 -17.078 -140.6488 100.9154 -5.1661 -126.252 115.9863 179.9835 59.6233 -59.6575 -0.0242 179.9795 158.8238 39.8011 -78.0499 -78.5477 162.4296 44.5786 84.4949 -39.925 -154.973 -41.0183 -165.4382 79.5138 -90.4124 30.5152 152.2404 34.7661 155.6937 -82.581 -179.996 0.0 0.0024 -179.9979 -176.2707 -57.7875 59.2341 -54.1468 64.3364 -178.642 61.4223 179.9055 -63.0729 179.9609 58.1033 -58.1115 58.4036 -63.454 -179.6688 -57.6481 -179.5057 64.2794 -179.9513 58.0152 -57.9227 -57.9782 179.9883 64.0504 58.0352 -63.9983 -179.9361 179.9345 57.9348 -58.0624 -58.064 179.9362 63.939 57.9715 -64.0282 179.9746 26.6823 145.986 -92.3349 150.4245 -90.2718 31.4073 -91.7148 27.5889 149.2681 -179.9997 58.0308 -58.0276 -58.0096 -179.9791 63.9625 58.0119 -63.9577 179.9839 179.9842 -58.103 58.0787 -58.1661 63.7467 179.9284 58.1357 -179.9515 -63.7698 -179.8715 -63.6158 63.877 57.6809 173.9366 -58.5706 -57.4258 58.8298 -173.6773 179.9957 -0.0099 -0.0004 179.9939 -0.0015 179.9974 -179.9957 0.0032 -179.9977 0.0038 0.0033 -179.9951 179.9972 -0.0043 -0.0026 179.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 276 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 46 46 46 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= 16110 NPrTT= 78710 LenC2= 11160 LenP2D= 34253. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 1.29D-03 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00307 0.00310 0.00316 0.00320 0.00335 0.00384 0.00447 0.00545 0.00669 0.00941 0.01949 0.02033 0.02056 0.02082 0.02105 0.02129 0.02154 0.02202 0.02309 0.02538 0.03339 0.03427 0.03432 0.03442 0.03480 0.03525 0.03655 0.03778 0.04522 0.04666 0.04777 0.04777 0.04788 0.04796 0.04815 0.04894 0.05352 0.05363 0.05424 0.05644 0.05985 0.06670 0.08176 0.08283 0.08337 0.08400 0.08402 0.08410 0.08778 0.08952 0.09266 0.10004 0.10464 0.10879 0.11084 0.11581 0.12084 0.12191 0.12217 0.12262 0.12267 0.12288 0.12794 0.13009 0.13481 0.15854 0.15989 0.16003 0.16021 0.17739 0.18284 0.18686 0.20883 0.21890 0.21902 0.21907 0.21910 0.21940 0.22029 0.22330 0.22799 0.23583 0.24244 0.24685 0.25000 0.25368 0.26837 0.28706 0.28847 0.29000 0.29010 0.29074 0.29159 0.29799 0.31060 0.32051 0.32187 0.32420 0.32537 0.32595 0.32631 0.32681 0.32695 0.32720 0.32816 0.32817 0.32852 0.32868 0.32869 0.32872 0.32878 0.32885 0.32966 0.32977 0.33255 0.33354 0.33372 0.33420 0.33476 0.33800 0.34485 0.34905 0.35162 0.36182 0.40506 0.43393 0.44531 0.46669 0.50174 0.52302 0.53766 RFO step: Lambda=-1.35513678D-07. 1 2 3 0.00168518 0.00000152 0.00000000 0.00000128 0.00000105 0.00000105 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 R46 R47 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D119 D120 D121 3.70193 3.78179 3.58437 2.81721 2.61409 2.82236 2.80170 2.72477 2.56679 2.57989 2.91258 2.92021 2.09246 2.09561 2.09085 2.10824 2.91984 2.09849 2.09784 2.91966 2.09800 2.09734 2.96332 2.08517 2.08928 2.91975 2.09770 2.09734 2.07488 2.07758 2.92246 2.09775 2.09742 2.08137 2.08307 2.88853 2.09214 2.09237 2.09015 2.09007 2.68821 2.65512 2.06461 2.67773 2.06668 2.65958 2.06826 1.54633 2.04473 1.99498 2.00341 1.86282 2.06475 1.95726 1.89823 1.91892 1.92569 1.90284 1.85833 1.96484 1.87285 1.93443 1.90029 1.91421 1.87428 1.97394 1.91087 1.90916 1.90547 1.90621 1.85435 1.97471 1.90674 1.90780 1.90687 1.90941 1.85445 1.90612 1.92271 1.89214 1.94844 1.90165 1.89178 1.97568 1.90857 1.90711 1.90705 1.90685 1.85466 1.85901 1.88057 1.83537 1.97684 1.95371 1.94870 1.96764 1.90563 1.90634 1.91236 1.91303 1.85543 1.85234 1.90398 1.89459 1.94593 1.94849 1.91640 1.94867 1.91841 1.91887 1.90522 1.90497 1.86575 1.86176 1.89767 1.89804 1.96031 1.96039 1.88409 2.08779 2.04196 2.15344 2.06038 2.09491 2.12790 2.07041 2.10465 2.10812 2.12753 2.03745 2.11820 2.10062 2.09271 2.08986 -0.35758 -2.48398 1.71851 -0.12807 -2.22675 1.96864 -3.13466 1.03077 -1.01661 -0.00117 3.14108 2.78096 0.69049 -1.35100 -1.34129 2.85143 0.80994 1.32419 -0.82173 -2.88916 -0.91039 -3.05631 1.15944 -1.46436 0.59976 2.82178 0.76528 2.82940 -1.23176 3.14117 -0.00113 0.00000 -3.14143 3.11395 -1.09472 0.95148 -1.03460 1.03991 3.08611 0.99388 3.06839 -1.16859 3.12821 0.99919 -1.02622 1.00928 -1.11975 3.13803 -1.02570 3.12846 1.10305 3.11659 0.98822 -1.03421 -1.03455 3.12027 1.09784 0.98618 -1.14218 3.11857 3.13831 1.00773 -1.01561 -1.01659 3.13602 1.11268 1.00682 -1.12376 3.13609 0.59412 2.66534 -1.46717 2.72463 -1.48734 0.66333 -1.46977 0.60145 2.75212 3.13246 1.00264 -1.01954 -1.01929 3.13407 1.11189 1.00305 -1.12677 3.13423 -3.13801 -1.02103 1.02819 -1.01199 1.10499 -3.12897 1.01777 3.13475 -1.09922 -3.13648 -1.05905 1.06878 1.02209 3.09952 -1.05584 -1.01146 1.06597 -3.08938 -3.14096 0.00038 0.00132 -3.14053 -0.00038 3.14138 3.14148 0.00005 3.14066 -0.00066 -0.00110 3.14077 -3.14044 0.00088 0.00098 -3.14088 0.00002 -0.00003 -0.00007 0.00005 0.00001 -0.00006 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 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-0.00016 0.00017 0.00015 -0.00033 -0.00016 0.00007 -0.00002 -0.00003 0.00035 0.00037 0.00043 0.00037 0.00039 0.00045 0.00037 0.00039 0.00045 0.00014 0.00016 0.00012 0.00017 0.00019 0.00015 0.00015 0.00017 0.00013 0.00020 0.00020 0.00020 0.00016 0.00016 0.00016 0.00019 0.00019 0.00019 0.00014 0.00015 0.00012 0.00014 0.00014 0.00011 0.00015 0.00016 0.00013 -0.00052 -0.00054 -0.00051 -0.00056 -0.00059 -0.00056 -0.00054 -0.00056 -0.00053 0.00011 0.00012 0.00010 0.00009 0.00011 0.00009 0.00012 0.00013 0.00012 0.00006 0.00006 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 0.00006 0.00005 0.00005 0.00002 0.00005 0.00005 0.00002 0.00004 0.00004 0.00001 0.00015 0.00014 -0.00007 -0.00009 0.00002 0.00003 0.00004 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00011 0.00022 -0.00045 0.00012 -0.00007 -0.00010 -0.00007 0.00003 0.00003 -0.00007 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00037 -0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00005 0.00004 -0.00007 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00010 0.00009 -0.00003 0.00000 0.00004 -0.00003 0.00004 -0.00004 -0.00001 0.00002 0.00002 -0.00013 -0.00001 -0.00003 -0.00003 0.00026 -0.00007 0.00001 0.00006 -0.00009 -0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00005 0.00001 0.00000 0.00001 -0.00019 0.00005 0.00007 -0.00015 -0.00001 0.00024 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00009 -0.00028 0.00023 -0.00016 0.00010 -0.00005 -0.00003 0.00001 0.00005 0.00005 -0.00003 0.00006 0.00032 0.00017 -0.00018 -0.00019 -0.00015 -0.00007 -0.00005 0.00001 0.00003 -0.00001 0.00010 -0.00008 -0.00001 -0.00008 0.00015 0.00008 -0.00009 0.00003 0.00003 -0.00006 0.00009 0.00003 -0.00012 -0.00011 0.00004 0.00008 -0.00005 0.00008 -0.00003 -0.00008 -0.00002 0.00010 0.00024 -0.00007 -0.00009 -0.00032 -0.00031 -0.00042 0.00031 0.00017 0.00032 0.00053 -0.00042 -0.00027 -0.00015 -0.00005 -0.00022 -0.00010 0.00001 -0.00014 0.00015 -0.00021 -0.00016 0.00013 -0.00023 -0.00013 0.00010 0.00029 -0.00003 0.00019 0.00039 -0.00072 0.00028 0.00005 -0.00015 0.00059 0.00048 0.00053 0.00059 0.00047 0.00052 0.00061 0.00050 0.00055 0.00083 0.00082 0.00083 0.00081 0.00079 0.00081 0.00078 0.00077 0.00078 0.00013 0.00017 0.00014 0.00020 0.00023 0.00021 0.00021 0.00024 0.00022 0.00020 0.00020 0.00019 0.00015 0.00014 0.00014 0.00016 0.00016 0.00015 0.00036 0.00069 0.00022 0.00019 0.00052 0.00005 0.00039 0.00071 0.00024 -0.00006 -0.00006 -0.00002 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00019 0.00014 0.00024 0.00015 0.00010 0.00020 0.00017 0.00012 0.00022 -0.00003 0.00000 0.00006 0.00006 0.00009 0.00016 -0.00007 -0.00003 0.00003 0.00057 0.00058 -0.00041 -0.00040 0.00021 0.00012 0.00020 0.00010 0.00001 0.00009 0.00010 0.00018 -0.00015 -0.00023 0.00005 -0.00003 0.00014 -0.00038 -0.00048 0.00017 -0.00006 -0.00013 -0.00011 0.00016 0.00007 -0.00006 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00037 -0.00001 -0.00008 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00007 0.00001 0.00001 0.00007 0.00004 -0.00006 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00007 -0.00003 0.00012 -0.00016 -0.00014 0.00007 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00021 0.00002 -0.00003 0.00001 0.00023 -0.00003 -0.00004 0.00005 -0.00005 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00005 -0.00008 -0.00002 -0.00012 0.00007 0.00020 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00007 0.00018 0.00012 -0.00009 -0.00023 -0.00002 -0.00005 -0.00003 0.00001 0.00003 0.00005 -0.00002 0.00004 0.00029 0.00015 -0.00014 -0.00013 -0.00018 -0.00008 -0.00005 0.00000 0.00002 0.00000 0.00010 -0.00007 -0.00001 -0.00005 0.00014 0.00008 -0.00010 0.00008 0.00003 -0.00010 0.00010 0.00002 -0.00012 -0.00010 0.00003 0.00007 -0.00005 0.00009 -0.00004 -0.00007 -0.00001 0.00008 -0.00020 -0.00023 -0.00037 0.00021 0.00020 0.00016 0.00033 0.00021 0.00035 0.00065 -0.00051 -0.00012 -0.00003 0.00000 -0.00034 -0.00025 -0.00022 -0.00010 0.00014 -0.00005 0.00014 0.00037 0.00018 0.00020 0.00042 0.00013 0.00013 0.00035 0.00006 -0.00088 0.00035 0.00003 -0.00018 0.00094 0.00085 0.00096 0.00095 0.00086 0.00097 0.00098 0.00089 0.00100 0.00098 0.00098 0.00095 0.00098 0.00098 0.00096 0.00093 0.00094 0.00091 0.00033 0.00036 0.00034 0.00035 0.00039 0.00037 0.00039 0.00043 0.00040 0.00034 0.00034 0.00031 0.00029 0.00029 0.00025 0.00031 0.00032 0.00028 -0.00016 0.00014 -0.00030 -0.00037 -0.00007 -0.00051 -0.00015 0.00015 -0.00029 0.00004 0.00005 0.00008 0.00006 0.00007 0.00009 0.00009 0.00010 0.00012 0.00025 0.00020 0.00030 0.00021 0.00015 0.00025 0.00024 0.00018 0.00028 0.00002 0.00005 0.00008 0.00011 0.00014 0.00017 -0.00003 0.00000 0.00003 0.00072 0.00072 -0.00049 -0.00048 0.00024 0.00015 0.00023 0.00014 0.00002 0.00011 0.00011 0.00020 -0.00016 -0.00026 0.00005 -0.00004 3.70207 3.78141 3.58389 2.81739 2.61403 2.82223 2.80159 2.72493 2.56686 2.57982 2.91260 2.92018 2.09244 2.09563 2.09085 2.10825 2.91984 2.09850 2.09786 2.91963 2.09801 2.09734 2.96369 2.08516 2.08920 2.91977 2.09771 2.09735 2.07489 2.07756 2.92239 2.09775 2.09742 2.08144 2.08311 2.88847 2.09212 2.09237 2.09014 2.09009 2.68818 2.65512 2.06464 2.67772 2.06666 2.65955 2.06825 1.54640 2.04470 1.99511 2.00324 1.86268 2.06481 1.95726 1.89822 1.91890 1.92571 1.90283 1.85837 1.96463 1.87288 1.93440 1.90031 1.91444 1.87426 1.97390 1.91092 1.90912 1.90546 1.90624 1.85438 1.97468 1.90671 1.90783 1.90688 1.90941 1.85446 1.90607 1.92263 1.89213 1.94833 1.90172 1.89198 1.97566 1.90860 1.90709 1.90705 1.90685 1.85469 1.85908 1.88075 1.83549 1.97675 1.95348 1.94868 1.96759 1.90561 1.90636 1.91240 1.91308 1.85541 1.85239 1.90427 1.89474 1.94578 1.94836 1.91622 1.94860 1.91837 1.91887 1.90524 1.90498 1.86585 1.86169 1.89767 1.89799 1.96044 1.96047 1.88399 2.08786 2.04199 2.15333 2.06048 2.09493 2.12778 2.07031 2.10468 2.10819 2.12748 2.03754 2.11817 2.10054 2.09269 2.08995 -0.35778 -2.48421 1.71814 -0.12787 -2.22655 1.96880 -3.13433 1.03098 -1.01625 -0.00052 3.14058 2.78083 0.69046 -1.35099 -1.34163 2.85117 0.80973 1.32410 -0.82159 -2.88921 -0.91025 -3.05594 1.15963 -1.46416 0.60018 2.82191 0.76541 2.82976 -1.23170 3.14029 -0.00077 0.00003 3.14158 3.11489 -1.09387 0.95244 -1.03365 1.04077 3.08708 0.99486 3.06928 -1.16759 3.12919 1.00017 -1.02527 1.01026 -1.11876 3.13898 -1.02477 3.12940 1.10396 3.11691 0.98858 -1.03388 -1.03419 3.12066 1.09820 0.98658 -1.14175 3.11897 3.13865 1.00807 -1.01530 -1.01630 3.13631 1.11293 1.00714 -1.12344 3.13637 0.59397 2.66548 -1.46747 2.72426 -1.48741 0.66282 -1.46991 0.60160 2.75183 3.13251 1.00270 -1.01946 -1.01924 3.13414 1.11198 1.00313 -1.12668 3.13435 -3.13776 -1.02083 1.02849 -1.01178 1.10515 -3.12872 1.01800 3.13493 -1.09893 -3.13646 -1.05900 1.06886 1.02220 3.09966 -1.05567 -1.01148 1.06597 -3.08935 -3.14024 0.00110 0.00083 -3.14102 -0.00014 3.14153 -3.14148 0.00020 3.14068 -0.00055 -0.00099 3.14097 -3.14060 0.00063 0.00104 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000015 0.009308 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.201694e-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 R46 R47 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 12 14 16 17 7 10 12 17 20 7 8 22 23 24 25 9 26 27 11 28 29 14 32 33 13 30 31 34 35 15 36 37 38 39 16 40 41 42 43 18 19 44 21 45 21 46 1.959 2.0012 1.8968 1.4908 1.3833 1.4935 1.4826 1.4419 1.3583 1.3652 1.5413 1.5453 1.1073 1.1089 1.1064 1.1156 1.5451 1.1105 1.1101 1.545 1.1102 1.1099 1.5681 1.1034 1.1056 1.5451 1.1101 1.1099 1.098 1.0994 1.5465 1.1101 1.1099 1.1014 1.1023 1.5285 1.1071 1.1072 1.1061 1.106 1.4225 1.405 1.0925 1.417 1.0936 1.4074 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 16 7 7 10 17 7 7 7 8 8 22 4 4 4 6 6 24 6 6 6 9 9 26 8 8 8 11 11 28 4 4 4 14 14 32 9 9 9 13 13 30 2 2 2 4 4 34 11 11 11 15 15 36 2 2 2 10 10 38 13 13 13 16 16 40 3 3 3 15 15 42 3 3 5 17 17 19 18 18 21 5 5 21 1 1 19 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 17 10 12 12 20 8 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 14 32 33 32 33 33 13 30 31 30 31 31 4 34 35 34 35 35 15 36 37 36 37 37 10 38 39 38 39 39 16 40 41 40 41 41 15 42 43 42 43 43 5 18 18 19 44 44 21 45 45 21 46 46 19 20 20 88.598 117.1547 114.3041 114.7867 106.7316 118.3014 112.143 108.7603 109.9462 110.3341 109.0245 106.4745 112.5772 107.3067 110.8345 108.8788 109.6759 107.3885 113.0984 109.485 109.3871 109.1752 109.218 106.2465 113.1426 109.2481 109.3088 109.2558 109.401 106.2519 109.2128 110.1632 108.4118 111.6375 108.9567 108.3912 113.198 109.3531 109.2696 109.266 109.2547 106.2643 106.5132 107.7487 105.159 113.2648 111.9392 111.6521 112.7377 109.1848 109.2255 109.5703 109.6086 106.3081 106.1314 109.09 108.5519 111.4934 111.6403 109.8016 111.6508 109.9169 109.943 109.1611 109.1469 106.8995 106.6708 108.7287 108.7497 112.3172 112.3223 107.9503 119.6214 116.9957 123.3829 118.0511 120.0294 121.9195 118.6258 120.5876 120.7866 121.8984 116.7375 121.3641 120.3564 119.9032 119.7403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 14 14 14 12 12 12 17 17 17 16 16 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 20 20 17 17 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 9 9 9 30 30 30 31 31 31 11 11 11 36 36 36 37 37 37 13 13 13 40 40 40 41 41 41 3 3 5 5 17 17 44 44 18 18 45 45 5 5 46 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 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 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 14 14 14 16 16 16 17 17 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 34 35 10 38 39 15 42 43 5 18 6 24 25 6 24 25 14 32 33 14 32 33 2 34 35 2 34 35 3 18 21 46 4 24 25 4 24 25 4 24 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 13 30 31 13 30 31 13 30 31 2 38 39 2 38 39 2 38 39 15 36 37 15 36 37 15 36 37 16 40 41 16 40 41 16 40 41 3 42 43 3 42 43 3 42 43 19 44 19 44 21 45 21 45 1 20 1 20 1 19 1 -20.4879 -142.3214 98.4633 -7.338 -127.5835 112.7945 -179.603 59.059 -58.2472 -0.0669 179.9709 159.3371 39.5619 -77.4064 -76.8502 163.3746 46.4063 75.8706 -47.0816 -165.5367 -52.1616 -175.1138 66.4311 -83.9016 34.364 161.6762 43.8474 162.113 -70.5748 179.9757 -0.0645 0.0002 180.0093 178.4164 -62.7231 54.5159 -59.2784 59.5822 176.8212 56.9454 175.8059 -66.9551 179.2335 57.2493 -58.7983 57.8275 -64.1567 179.7957 -58.7682 179.2476 63.2 178.5672 56.6208 -59.2561 -59.2751 178.7785 62.9015 56.5042 -65.4422 178.6809 179.8117 57.7385 -58.1901 -58.2462 179.6806 63.752 57.6866 -64.3866 179.6849 34.0408 152.7128 -84.0629 156.1096 -85.2183 38.0059 -84.2114 34.4606 157.6849 179.4769 57.4471 -58.4154 -58.4012 179.569 63.7065 57.4704 -64.5594 179.5781 -179.7948 -58.5006 58.911 -57.9827 63.3115 -179.2768 58.3136 179.6078 -62.9805 -179.707 -60.6791 61.2365 58.5613 177.5892 -60.4952 -57.9521 61.0758 -177.0086 -179.9638 0.0215 0.0755 -179.9392 -0.0216 179.988 -180.0066 0.0031 179.9468 -0.0377 -0.0628 179.9526 -179.934 0.0506 0.0564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 348.1529999999998 AuxInfo=1/0/N:9,11,8,13,6,15,19,18,7,10,16,14,20,12,21,17,1,5,4,3,2/CRV:7.3,8.3,13.3,15.3,16.3,18.2/rA:46BrSONN2CCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4;s9;s2s4;s11;s2s10;s13;s3s15;s3s5;s17;s18;s5;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.516589 0.000000 5.974314 12.850615 0.000000 16.829160 2.686142 11.179125 0.000000 4.147424 14.409231 2.354362 12.684710 0.000000 14.363668 4.531047 8.720099 2.471829 10.221378 0.000000 15.699829 3.446370 9.928812 1.500530 11.576584 1.538131 0.000000 13.186545 5.672483 7.398421 3.839159 9.077881 1.533352 2.530826 0.000000 11.837049 6.874888 6.211442 5.003123 7.699223 2.532211 3.897089 1.534767 0.000000 18.094023 2.675102 12.359040 1.496237 13.962460 3.793742 2.492481 4.983142 6.279837 0.000000 10.678308 8.084956 4.864058 6.332466 6.601053 3.897326 5.065886 2.535064 1.534556 7.504923 0.000000 17.204964 1.856920 11.664724 1.470969 13.070189 3.130374 2.479603 4.517866 5.523513 2.399090 6.896616 0.000000 9.311182 9.320575 3.733565 7.537006 5.184430 5.066437 6.392466 3.899295 2.534227 8.794339 1.534600 8.004877 0.000000 18.898646 1.823198 13.093418 2.502682 14.781571 4.669755 3.240467 5.730852 7.110976 1.533729 8.249862 2.696091 9.602044 0.000000 8.191828 10.550571 2.336057 8.844760 4.199647 6.389095 7.595992 5.065173 3.895216 10.028385 2.530109 9.353454 1.532680 10.771450 0.000000 6.811081 11.784228 1.479088 10.051150 2.724717 7.580758 8.890159 6.375673 5.048549 11.297890 3.879663 10.491694 2.514322 12.091504 1.524104 0.000000 4.620476 14.104398 1.354145 12.423961 1.366743 9.956039 11.210752 8.680985 7.429090 13.633053 6.148137 12.876186 4.905898 14.390429 3.623477 2.425773 0.000000 4.162115 15.140256 2.352187 13.510792 2.460960 11.058711 12.233664 9.708307 8.558924 14.664369 7.181994 13.998511 6.084809 15.372229 4.669822 3.711906 1.418641 0.000000 2.870758 16.424496 3.609040 14.783631 2.826074 12.320825 13.537232 11.007143 9.801926 15.964371 8.473057 15.243926 7.290718 16.693922 5.944673 4.823495 2.397750 1.387153 0.000000 2.861599 15.731955 3.574215 14.012066 1.359980 11.553844 12.923341 10.430929 9.038601 15.300215 7.960198 14.377152 6.533951 16.128495 5.553076 4.084697 2.328187 2.785922 2.433011 0.000000 1.894283 16.702549 4.080203 15.016908 2.414233 12.547410 13.856395 11.335067 10.015852 16.262472 8.815713 15.420420 7.482616 17.050007 6.314143 4.970195 2.726637 2.409308 1.406207 1.401766 0.000000 14.376454 5.093935 8.876508 2.663629 10.240514 1.108840 2.175205 2.183441 2.775094 3.926107 4.202394 3.493703 5.196961 5.078321 6.583735 7.671680 10.064910 11.217160 12.441389 11.549259 12.593175 0.000000 14.367313 4.339445 8.867685 2.734375 10.230490 1.106938 2.184283 2.178236 2.763725 4.197831 4.193190 2.840261 5.186196 4.901545 6.574164 7.661323 10.055904 11.209143 12.433172 11.539339 12.584076 1.763133 0.000000 15.797869 4.162867 9.967610 2.132837 11.710649 2.176792 1.111713 2.753661 4.181996 2.584193 5.174019 3.401913 6.564563 3.467810 7.663611 9.010828 11.269893 12.232017 13.555239 13.062017 13.940101 2.535248 3.099127 0.000000 15.831759 3.138661 10.001905 2.186920 11.743131 2.191257 1.111566 2.782868 4.209279 2.941555 5.205998 2.684004 6.595333 3.150560 7.696665 9.043005 11.304053 12.267433 13.590526 13.094568 13.974130 3.103436 2.554851 1.781804 0.000000 13.316436 6.126563 7.465620 4.122153 9.262027 2.176702 2.762065 1.107370 2.175396 5.023035 2.764662 5.076488 4.191686 5.854831 5.182479 6.557858 8.771803 9.720872 11.043513 10.615673 11.450973 2.545697 3.095653 2.518840 3.109321 0.000000 13.320321 5.504568 7.468597 4.161695 9.265211 2.176823 2.762221 1.107483 2.176170 5.229568 2.765998 4.644067 4.193627 5.690960 5.184437 6.560184 8.775075 9.724416 11.047254 10.619089 11.454667 3.100120 2.545902 3.079120 2.551004 1.767256 0.000000 11.842490 6.747549 6.416531 5.137510 7.712519 2.763111 4.192549 2.176421 1.107336 6.531196 2.176944 5.363475 2.766420 7.263143 4.191075 5.169291 7.562480 8.751838 9.942604 9.021435 10.062461 3.097666 2.531684 4.726644 4.405755 3.092912 2.539416 0.000000 11.840319 7.261965 6.415309 5.103909 7.710968 2.761808 4.191031 2.176016 1.107483 6.365426 2.177284 5.740149 2.766021 7.390486 4.190947 5.168697 7.560934 8.750080 9.940638 9.019655 10.060477 2.541788 3.082565 4.381204 4.749414 2.538389 3.093265 1.766112 0.000000 10.841278 8.407959 4.968933 6.506573 6.855341 4.191647 5.183879 2.765927 2.176613 7.529850 1.107436 7.273438 2.176866 8.334540 2.761380 4.175892 6.278879 7.201870 8.523138 8.203952 8.967282 4.401208 4.734477 5.051513 5.385890 2.532684 3.088923 3.094265 2.541337 0.000000 10.843111 7.968262 4.970309 6.533291 6.856495 4.192779 5.185655 2.766900 2.176593 7.670978 1.107474 6.980175 2.176954 8.222413 2.761486 4.176164 6.280402 7.203844 8.525163 8.205286 8.969030 4.744078 4.395751 5.354606 5.086132 3.089163 2.535136 2.540360 3.094556 1.766291 0.000000 17.934029 3.630755 12.148711 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4.250081 2.811065 9.019843 2.179103 8.325335 1.109906 9.806725 2.185319 2.777773 5.155549 6.436885 7.552308 6.484821 7.566096 5.188291 5.469401 6.792955 7.003699 4.438403 4.777370 3.140571 2.582433 2.531268 3.094333 8.904845 9.722627 7.674850 9.024633 1.776544 0.000000 20.048414 2.485426 14.202748 3.407341 15.838515 5.676008 4.209583 6.701583 8.134896 2.222106 9.246010 3.535731 10.649988 1.101414 11.798964 13.154605 15.510111 16.546246 17.868160 17.175472 18.161240 6.073465 5.916596 4.311037 4.079102 6.758724 6.611000 8.302646 8.433652 9.289391 9.173674 2.753994 2.410249 4.499938 3.764582 10.776502 10.881037 0.000000 18.606405 2.478563 12.665511 2.962627 14.420508 4.609240 3.090883 5.331368 6.840869 2.224639 7.784263 3.398257 9.253769 1.102315 10.291389 11.703243 14.000279 14.974646 16.320506 15.773205 16.692302 5.198907 5.002233 3.097455 2.690831 5.308290 5.114937 7.115077 7.261890 7.766965 7.634217 2.473308 3.093874 4.102611 4.103163 9.457278 9.569168 1.802997 0.000000 8.591714 10.364692 2.637381 9.126463 4.639466 6.681215 7.798545 5.280354 4.253655 10.294745 2.814012 9.507160 2.187204 10.659178 1.107110 2.161721 3.950787 4.868375 6.189288 5.966532 6.653085 7.058559 6.787873 7.966340 7.682035 5.475056 5.146346 4.442483 4.791480 3.140877 2.579612 10.234817 11.180906 8.757605 10.399054 2.543368 3.102468 11.750023 10.187096 0.000000 8.597189 10.770146 2.632088 9.152674 4.643737 6.699535 7.809840 5.287055 4.261712 10.233500 2.817693 9.775065 2.187633 10.778994 1.107237 2.161632 3.950412 4.865599 6.189317 5.971998 6.656743 6.856580 7.040871 7.761965 7.882163 5.179017 5.444907 4.794394 4.459913 2.591750 3.134440 10.001753 11.101882 9.162353 10.638935 3.102598 2.542102 11.850323 10.295715 1.778863 0.000000 6.799258 12.132270 2.122443 10.362907 2.674270 7.850710 9.212105 6.710347 5.306036 11.599817 4.272337 10.854448 2.831719 12.319754 2.200870 1.106061 2.724585 4.060876 5.034974 3.957435 4.985270 7.797884 7.972431 9.308377 9.441569 6.835212 7.048667 5.487165 5.192257 4.463537 4.799827 11.463944 12.325491 10.137276 11.563322 3.155630 2.609879 13.403691 12.012867 3.102236 2.539650 0.000000 6.788489 11.776387 2.122682 10.344958 2.664206 7.840320 9.207064 6.709273 5.304752 11.659042 4.273252 10.618129 2.836190 12.218660 2.200901 1.106019 2.719166 4.057100 5.028597 3.946630 4.975896 7.982973 7.754591 9.484473 9.278118 7.066795 6.822745 5.187000 5.487256 4.807076 4.457419 11.673433 12.402483 9.776753 11.347956 2.611458 3.166969 13.318785 11.922833 2.536126 3.102054 1.789045 0.000000 5.129838 15.102600 2.612993 13.776144 3.421549 11.307307 12.421312 9.885991 8.801334 14.887064 7.347121 14.245478 6.351938 15.289474 4.851523 4.098349 2.184682 1.092544 2.188836 3.879734 3.434773 11.529648 11.482186 12.434212 12.342765 9.861779 9.828745 9.042621 9.049481 7.298744 7.291219 14.695968 15.779927 13.509705 15.119705 6.688448 6.685592 16.364702 14.736305 4.767648 4.760844 4.541403 4.540655 0.000000 3.060336 17.364430 4.563312 15.982612 3.926234 13.475022 14.685807 12.127496 10.913289 17.156702 9.551593 16.402259 8.360138 17.625998 6.981838 5.865871 3.427218 2.175765 1.093639 3.439107 2.188676 13.618683 13.573468 14.740496 14.661483 12.163096 12.131983 11.048738 11.057348 9.584845 9.574296 16.991624 18.000692 15.617747 17.217501 8.541046 8.543191 18.712428 17.128183 7.010416 7.009280 6.057821 6.052284 2.539227 0.000000 3.050775 15.986618 4.466860 14.368700 2.099091 11.885039 13.328783 10.870733 9.386256 15.701700 8.464650 14.659225 6.944598 16.413306 6.210043 4.681627 3.313846 3.882374 3.445140 1.094475 2.186788 11.812878 11.787176 13.551736 13.527375 11.141610 11.125346 9.263665 9.270999 8.808036 8.795550 15.668994 16.351839 13.817458 15.267699 6.777331 6.789746 17.504591 16.175193 6.646897 6.654416 4.395985 4.384028 4.973249 4.360314 0.000000 1.2537516 0.0276386 0.0274853 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= 240 241 241 241 242 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16110 NPrTT= 78710 LenC2= 11077 LenP2D= 33975. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 1.31D-03 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 241 242 243 243 243 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1219.29249804932 -1219.39750481322 -0.105006763901 -1219.64261678626 -0.245111973038 -1219.63851366128 0.004103124976 -1219.65634778420 -0.017834122922 -1219.65883361343 -0.002485829229 -1219.65890364217 -0.000070028743 -1219.65891464669 -0.000011004513 -1219.65891537074 -0.000000724054 -1219.65891553220 -0.000000161459 -1219.65891555440 -0.000000022197 -1219.65891555548 -0.000000001079 -1219.65891555559 -0.000000000110 -1219.65891555559 -0.000000000001 -1219.65891556 14 1.206169068186e+03 -5.944420499064e+03 1.972212922049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488088. IVT= 238953 IEndB= 238953 NGot= 939524096 MDV= 279877374 LenX= 279877374 LenY= 279804572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.37643185e-01 7.84147031e-01 -4.69272458e-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 42 43 44 45 46 35 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023489874 -0.007199675 -0.001010478 0.016793851 -0.006000245 0.044485313 0.006752744 0.005409677 0.001110217 -0.003316313 0.015017839 0.002963497 0.004516168 0.007875749 0.001822781 0.001456085 0.006437088 -0.000784479 0.000158033 -0.008577082 -0.007013413 -0.000096575 -0.005638144 0.000244124 0.000317548 0.006090488 0.001200332 -0.002327135 -0.010906915 -0.024198047 -0.000293371 -0.006026289 -0.001267470 -0.007710210 -0.013979126 -0.022808538 0.000298342 0.004239242 0.000904249 0.008984454 0.016969640 -0.002992062 0.001745463 -0.004451692 -0.001016590 -0.000108997 0.012996966 0.003182286 -0.012660102 -0.006811191 -0.001276647 0.007087134 -0.001438278 -0.000598226 -0.010346963 0.006672746 0.001994534 0.002278214 -0.005900144 -0.001551897 0.009824135 -0.002030942 -0.000803832 0.001611303 0.002553126 0.000277342 -0.000450259 0.000276003 0.002171678 0.000542807 -0.004251200 0.000488589 0.000866320 -0.000707348 0.003306360 -0.000066516 0.000464933 -0.001916864 -0.000355664 -0.000223576 0.001834393 0.000043054 -0.000357742 0.001909485 -0.000036373 0.000669737 -0.001656366 -0.000160567 0.000288654 -0.001860126 -0.000047446 -0.000694355 0.001689251 -0.001845275 -0.003818635 0.002182247 0.000141594 0.002818469 0.004967323 0.000876638 0.003799578 -0.003953886 -0.001238567 0.003258468 0.001960954 0.000412013 -0.000276516 0.001411271 0.000343946 0.000485469 -0.001347949 -0.000720391 -0.000920871 -0.001952063 -0.001930220 0.000026738 -0.000491552 -0.000687586 -0.003263396 -0.000090669 -0.000790475 -0.002866965 -0.001418227 0.002369762 -0.003156692 -0.000654320 0.002297542 -0.003102522 -0.001034235 0.001214952 0.003239563 0.000766198 -0.000912733 0.000203096 0.000085252 -0.001340489 0.002806274 0.000740263 0.044485313 0.006857039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.67421145555 -1219.67428213587 -0.000070680322 -1219.67428111863 0.000001017247 -1219.67428298319 -0.000001864563 -1219.67428302959 -0.000000046398 -1219.67428305507 -0.000000025479 -1219.67428305607 -0.000000001000 -1219.67428305622 -0.000000000158 -1219.67428305623 -0.000000000010 -1219.67428306 9 1.205541610647e+03 -5.911516020024e+03 1.956086499286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488088. IVT= 238953 IEndB= 238953 NGot= 939524096 MDV= 279877374 LenX= 279877374 LenY= 279804572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.054490 -18.800719 -14.014723 -14.012463 -10.004496 -9.969367 -9.956945 -9.950637 -9.943013 -9.942779 -9.936070 -9.931272 -9.925518 -9.919485 -9.898514 -9.898430 -9.895163 -9.894866 -9.894191 -9.893353 -7.654820 -5.677929 -5.674151 -5.663790 -0.985803 -0.878274 -0.866906 -0.779349 -0.742815 -0.736513 -0.723991 -0.704182 -0.689004 -0.671556 -0.660130 -0.637434 -0.604766 -0.588921 -0.564993 -0.547144 -0.532267 -0.525419 -0.519551 -0.513212 -0.489471 -0.470143 -0.445818 -0.443425 -0.435511 -0.433210 -0.420795 -0.416385 -0.415899 -0.397021 -0.388892 -0.381050 -0.376391 -0.373466 -0.363866 -0.356223 -0.353840 -0.351510 -0.341583 -0.331828 -0.328727 -0.320926 -0.313367 -0.307805 -0.305360 -0.297032 -0.295423 -0.287796 -0.284740 -0.280204 -0.276287 -0.273260 -0.272814 -0.263931 -0.259433 -0.228555 -0.209217 -0.186251 -0.174321 -0.074032 -0.053541 -0.052009 -0.004810 0.028174 0.040651 0.046771 0.051256 0.055127 0.072731 0.077558 0.078194 0.079743 0.085322 0.097651 0.106309 0.106917 0.108264 0.114449 0.121846 0.128969 0.132977 0.137116 0.140411 0.142000 0.146917 0.152805 0.156663 0.165798 0.166367 0.169155 0.174045 0.176047 0.185182 0.187162 0.189738 0.191154 0.199066 0.199759 0.204931 0.208284 0.215806 0.217944 0.222607 0.230364 0.232347 0.236632 0.244052 0.246960 0.253033 0.256973 0.262096 0.271025 0.274084 0.284846 0.292783 0.294973 0.297659 0.300288 0.302907 0.306319 0.314916 0.317965 0.325122 0.329859 0.337919 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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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.21446 0.78848 0.98097 1.31766 1.36079 0.22317 0.49540 0.55404 0.00934 0.02412 0.02118 0.74106 1.22733 0.97794 1.00906 1.06801 0.87542 1.80434 1.79520 1.79488 0.21074 0.21214 0.21239 0.76579 0.64872 0.64193 0.78302 0.54471 0.57636 1.13235 0.85933 0.94688 0.90134 0.97109 1.18052 1.27746 0.16265 0.37683 0.45003 1.15942 0.83086 0.83856 0.72038 0.92317 1.00664 1.07879 0.07206 0.17435 0.22578 1.15969 0.83039 0.88315 0.73476 1.05430 1.00377 0.88841 0.11805 0.07618 0.29942 1.17430 0.81418 0.72444 0.61676 0.85286 0.88179 0.92282 0.04641 0.14235 0.21036 1.17435 0.81417 0.73169 0.63574 0.81442 0.86248 0.94705 0.02027 0.12777 0.20453 1.17430 0.81423 0.72274 0.62084 0.85803 0.88104 0.91453 0.05019 0.14439 0.18996 1.17431 0.81421 0.72333 0.62121 0.85760 0.88107 0.91359 0.04836 0.14473 0.20642 1.17438 0.81417 0.73671 0.60913 0.82731 0.90050 0.88990 0.10883 0.18537 0.12707 1.17431 0.81421 0.72348 0.62084 0.85668 0.88152 0.91405 0.04663 0.14595 0.20344 1.17445 0.81411 0.72989 0.77525 0.91640 0.87243 0.79699 0.27003 0.17068 0.14108 1.17430 0.81424 0.72255 0.62217 0.85610 0.88283 0.91500 0.05813 0.14320 0.19003 1.17438 0.81423 0.71948 0.76340 0.93557 0.88673 0.80383 0.29123 0.19844 0.11732 1.17427 0.81419 0.72387 0.62030 0.85253 0.88888 0.92819 0.05184 0.13960 0.20456 1.17444 0.81411 0.74837 0.62546 0.77024 0.84390 0.95949 0.03684 0.10124 0.21532 1.17442 0.81417 0.78503 0.25200 0.82385 0.88948 0.81446 -0.00024 0.09044 0.18561 1.17434 0.81415 0.75326 0.52066 0.89869 0.93165 0.79772 -0.00971 0.20259 0.23404 1.17443 0.81414 0.76229 0.48793 0.94149 0.90182 0.75945 0.04844 -0.00980 0.20159 1.17442 0.81415 0.76800 0.49049 0.85476 0.95202 0.77998 0.10733 0.17087 0.19779 1.17449 0.81405 0.74600 0.65205 0.78032 0.91251 0.84909 -0.01062 -0.01765 0.25685 0.51242 0.27372 0.51439 0.29257 0.51663 0.27483 0.51080 0.27763 0.51362 0.29519 0.51333 0.29053 0.51358 0.29118 0.51371 0.28878 0.51364 0.29003 0.51362 0.28941 0.51518 0.24455 0.51482 0.25201 0.51418 0.23400 0.51391 0.20351 0.51332 0.29137 0.51343 0.29072 0.51002 0.22786 0.51288 0.22934 0.51210 0.27493 0.51204 0.27539 0.51308 0.26322 0.51298 0.26274 0.50961 0.22918 0.51113 0.22887 0.51327 0.22978 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 42 43 44 45 46 Br S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.010381 0.110960 -0.258470 -0.030016 -0.048128 -0.386267 -0.332460 -0.370247 -0.384828 -0.373373 -0.381122 -0.661289 -0.378569 -0.704620 -0.398228 -0.289388 0.170769 -0.317381 -0.081769 -0.309822 -0.157100 0.213863 0.193040 0.208545 0.211567 0.191196 0.196141 0.195243 0.197513 0.196324 0.196970 0.240270 0.233170 0.251827 0.282579 0.195308 0.195847 0.262117 0.257781 0.212971 0.212567 0.223702 0.224277 0.261208 0.259998 0.256941 0.00000 2.52126316e-01 6.55792478e-01 -7.09047346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6408 1.6669 -1.8022 2.5371 -171.6516 -140.1412 -151.2767 -1.2220 -21.3909 -0.6835 -17.2951 14.2153 3.0798 -1.2220 -21.3909 -0.6835 8.5109 -3.0551 -78.7784 1.4891 140.0235 -184.1558 -33.6938 1.6585 -17.2007 -23.9297 -40388.2371 -770.8601 -633.1209 -232.2749 -2185.0665 -279.1241 -11.7668 -389.0048 -23.4953 -6128.3437 -7009.5006 -230.0948 84.0892 -98.3055 -66.3441 0 -1219.6742831 5.986E-9 3.19E-5 -12.8584744,10.5687358,2.2897386,-0.9085118,-15.9036113,-0.5081322 C01 [X(C16H25Br1N2O1S1)] 0.2521263 0.6557925 -0.7090473 @ -0.000021426 -0.000009212 -0.000007868 -0.000008513 0.000016941 -0.000082590 -0.000025789 0.000038086 0.000048376 -0.000026190 0.000057853 -0.000049260 -0.000067941 -0.000017613 0.000009578 -0.000002219 -0.000027424 -0.000022682 0.000025965 -0.000008952 0.000024990 0.000000720 0.000007300 -0.000000894 -0.000006828 -0.000003432 -0.000008293 -0.000056449 -0.000106708 -0.000125664 0.000014938 0.000010411 0.000001271 0.000019567 0.000029814 0.000057586 -0.000022655 -0.000008251 -0.000003694 0.000029737 -0.000014585 0.000188392 -0.000017393 0.000028920 0.000018706 0.000076175 -0.000022652 -0.000027970 0.000016723 0.000045935 -0.000071450 0.000032326 -0.000063819 0.000007743 -0.000062035 0.000008308 0.000012076 0.000023521 -0.000025941 0.000008052 0.000083779 0.000014303 -0.000005042 0.000002157 0.000012961 0.000003734 0.000002209 -0.000001403 -0.000002796 0.000002112 0.000010215 0.000009638 0.000016501 0.000005557 0.000002680 -0.000006889 0.000005567 0.000001800 0.000008829 -0.000001004 0.000008875 0.000002149 -0.000003017 -0.000001407 -0.000000680 0.000005479 -0.000002195 -0.000003052 0.000003515 0.000002983 0.000000990 -0.000004786 0.000008272 -0.000010079 0.000021884 0.000028558 -0.000017331 0.000007911 0.000026590 -0.000002463 -0.000001754 -0.000023308 0.000004383 0.000016270 -0.000021478 0.000002400 -0.000004456 -0.000004867 0.000002173 0.000001958 -0.000003205 0.000012673 0.000018487 -0.000013595 -0.000004872 0.000010527 0.000001374 0.000006877 -0.000017361 0.000001458 0.000002443 -0.000006572 -0.000000447 -0.000007778 -0.000008158 0.000008606 -0.000006581 -0.000017009 -0.000009064 -0.000011114 0.000002266 0.000014875 0.000009128 -0.000009188 0.000003678 -0.000010201 0.000002826 -0.000012120 348.1529999999998 AuxInfo=1/0/N:9,11,8,13,6,15,19,18,7,10,16,14,20,12,21,17,1,5,4,3,2/CRV:7.3,8.3,13.3,15.3,16.3,18.2/rA:46BrSONN2CCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4;s9;s2s4;s11;s2s10;s13;s3s15;s3s5;s17;s18;s5;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000218889 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H25BrN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.1529999999998 0 1 AuxInfo=1/0/N:9,11,8,13,6,15,19,18,7,10,16,14,20,12,21,17,1,5,4,3,2/CRV:7.3,8.3,13.3,15.3,16.3,18.2/rA:46BrSONN2CCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4;s9;s2s4;s11;s2s10;s13;s3s15;s3s5;s17;s18;s5;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12958.inp" -scrdir="/scratch/" chk=000218889-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 000218889 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 79 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000300 0.000074 0.085753 0.025369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.358821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.2136683502 269 611 269 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 46 46 46 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 0 0 0 0 0 348.1529999999998 AuxInfo=1/0/N:9,11,8,13,6,15,19,18,7,10,16,14,20,12,21,17,1,5,4,3,2/CRV:7.3,8.3,13.3,15.3,16.3,18.2/rA:46BrSONN2CCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4;s9;s2s4;s11;s2s10;s13;s3s15;s3s5;s17;s18;s5;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.564334 0.000000 6.094459 12.879415 0.000000 17.042271 2.779271 11.420176 0.000000 4.219873 14.392586 2.369790 12.825774 0.000000 14.525252 4.570824 8.911969 2.524621 10.306853 0.000000 15.897718 3.452566 10.135157 1.493530 11.679694 1.541272 0.000000 13.367920 5.613244 7.574484 3.895051 9.156456 1.545307 2.561044 0.000000 11.964083 6.877693 6.353554 5.102771 7.744244 2.578522 3.947353 1.545112 0.000000 18.328092 2.776602 12.605742 1.482596 14.109026 3.836042 2.500289 5.040517 6.371095 0.000000 10.838993 8.025541 4.995788 6.440888 6.649641 3.960570 5.139925 2.578937 1.545019 7.613737 0.000000 17.370184 2.001237 11.865038 1.441889 13.181983 3.182166 2.472923 4.549451 5.613720 2.346911 6.974282 0.000000 9.410789 9.321378 3.820464 7.682171 5.195805 5.158149 6.488501 3.961484 2.579720 8.933779 1.545065 8.132334 0.000000 18.951079 1.896765 13.112330 2.487415 14.742454 4.615971 3.144988 5.614548 7.048397 1.568121 8.155233 2.723404 9.556784 0.000000 8.348872 10.510394 2.422061 9.001738 4.240148 6.499525 7.713929 5.153013 3.958803 10.185425 2.574098 9.476486 1.546499 10.707750 0.000000 6.911018 11.784962 1.490805 10.225945 2.738947 7.702099 9.016353 6.469725 5.123782 11.469409 3.928011 10.642325 2.544095 12.059590 1.528546 0.000000 4.711179 14.136851 1.383317 12.654187 1.358287 10.133545 11.409697 8.850940 7.557601 13.873439 6.277352 13.064798 4.982580 14.416325 3.717606 2.453257 0.000000 4.246794 15.214235 2.392419 13.808502 2.448446 11.303169 12.510302 9.951776 8.745905 14.981547 7.375905 14.241778 6.204498 15.458857 4.807090 3.751001 1.422538 0.000000 2.941291 16.493246 3.669350 15.063924 2.832614 12.546554 13.798803 11.237881 9.973668 16.266728 8.659192 15.469609 7.402971 16.776797 6.085822 4.877576 2.424364 1.405027 0.000000 2.926998 15.700023 3.607508 14.130232 1.365217 11.617943 13.010819 10.499318 9.067740 15.428120 8.007168 14.462453 6.538232 16.079555 5.603840 4.103748 2.338183 2.788311 2.442786 0.000000 1.958979 16.716760 4.135960 15.208417 2.423868 12.685325 14.025686 11.481778 10.111966 16.471224 8.932892 15.566913 7.540485 17.064516 6.415764 5.012144 2.752879 2.426854 1.416995 1.407388 0.000000 14.525134 5.228229 9.077575 2.761992 10.327762 1.107283 2.167794 2.191628 2.821175 4.003164 4.271527 3.595547 5.296704 5.088233 6.706680 7.805940 10.245876 11.461334 12.662961 11.608994 12.724629 0.000000 14.489578 4.388587 9.038081 2.763195 10.296417 1.108947 2.184360 2.175995 2.808712 4.216832 4.240017 2.891889 5.272697 4.871265 6.669377 7.774001 10.207595 11.417922 12.620712 11.577968 12.688038 1.775469 0.000000 16.053279 4.156428 10.221992 2.106659 11.851829 2.168705 1.106432 2.816073 4.242504 2.580653 5.286588 3.372042 6.683225 3.338585 7.822619 9.167516 11.518821 12.572635 13.881338 13.191883 14.164108 2.484068 3.089801 0.000000 16.005893 3.040225 10.152268 2.158824 11.809868 2.185876 1.115632 2.766485 4.223467 2.924248 5.225786 2.672567 6.645152 2.982256 7.756180 9.117690 11.456294 12.495819 13.810758 13.153072 14.111205 3.093347 2.569210 1.790701 0.000000 13.540393 6.057526 7.659206 4.186026 9.362691 2.183097 2.783924 1.110471 2.178911 5.093631 2.816296 5.105640 4.253357 5.714910 5.280213 6.658015 8.966560 9.998395 11.312489 10.713456 11.634034 2.553155 3.094436 2.583280 3.063172 0.000000 13.516377 5.340826 7.632752 4.176307 9.342682 2.181576 2.794544 1.110129 2.179212 5.254253 2.795086 4.623658 4.241526 5.516460 5.254798 6.638163 8.941072 9.968702 11.283694 10.693363 11.609557 3.103649 2.526399 3.172321 2.536298 1.776320 0.000000 11.927431 6.758924 6.543488 5.214319 7.736796 2.795840 4.235623 2.179665 1.110213 6.598732 2.179683 5.445705 2.810319 7.216995 4.247105 5.241122 7.668301 8.908211 10.079358 9.021746 10.123777 3.121751 2.568256 4.775010 4.438872 3.094583 2.542972 0.000000 11.936933 7.353070 6.548636 5.243256 7.743318 2.817341 4.241972 2.180194 1.109866 6.489204 2.181307 5.883363 2.808084 7.382123 4.252018 5.244854 7.674849 8.915486 10.087605 9.029270 10.132206 2.606067 3.153435 4.414449 4.766211 2.525937 3.094906 1.775967 0.000000 11.045355 8.342033 5.110200 6.627493 6.925306 4.256046 5.257842 2.806784 2.180825 7.655099 1.110052 7.354083 2.179738 8.226041 2.803858 4.222006 6.429106 7.426047 8.745148 8.281374 9.120669 4.479777 4.781801 5.170378 5.386530 2.587286 3.110053 3.095914 2.539748 0.000000 11.031863 7.825457 5.102946 6.605404 6.914523 4.242035 5.254855 2.808937 2.179603 7.749946 1.109864 7.008965 2.179451 8.081229 2.796258 4.214821 6.419616 7.416821 8.734384 8.269403 9.108571 4.796910 4.416628 5.484505 5.102776 3.149162 2.566789 2.532102 3.096005 1.775981 0.000000 18.239714 3.748256 12.470777 2.131532 14.035373 3.995866 2.672870 5.022205 6.379802 1.103424 7.530822 3.319527 8.879267 2.225442 10.070846 11.381897 13.752466 14.825072 16.123265 15.361106 16.370087 4.036266 4.626921 2.274719 3.211275 4.836024 5.332995 6.784105 6.415417 7.414723 7.738293 0.000000 19.051304 3.170569 13.440735 2.110893 14.838617 4.572114 3.421075 5.909383 7.133814 1.105597 8.461979 2.626271 9.707559 2.192659 11.023353 12.249000 14.676588 15.826759 17.085025 16.136170 17.225200 4.568572 4.828484 3.553327 3.928213 6.011798 6.199405 7.288218 7.151221 8.542176 8.658079 1.791558 0.000000 16.529724 2.559331 11.114937 2.129610 12.370535 2.851122 2.618510 4.110487 4.997612 3.325704 6.344705 1.097978 7.417411 3.615219 8.765829 9.879437 12.284148 13.473522 14.677128 13.634600 14.746101 3.411555 2.223273 3.685355 2.687012 4.866622 4.108366 4.660741 5.364227 6.862404 6.327220 4.194999 3.695679 0.000000 18.050896 2.522765 12.686484 2.114781 13.883431 4.004476 3.412965 5.465335 6.412269 2.699777 7.842795 1.099410 8.912770 3.215885 10.314230 11.410734 13.846770 15.064806 16.259564 15.135336 16.286428 4.191697 3.648551 4.209835 3.747176 6.018909 5.637892 6.183056 6.559464 8.245417 7.948441 3.718351 2.504501 1.817980 0.000000 9.366041 9.232625 4.133156 7.752216 5.185818 5.265265 6.664423 4.246393 2.802898 9.093493 2.178704 8.013381 1.110079 9.679703 2.184953 2.774619 5.152514 6.436173 7.548936 6.475193 7.558752 5.455572 5.143776 7.029856 6.782787 4.784737 4.439569 2.575751 3.122494 3.094383 2.536288 9.169896 9.816674 7.191166 8.744452 0.000000 9.375473 9.680826 4.132199 7.778936 5.194028 5.284388 6.673141 4.250081 2.811064 9.019843 2.179102 8.325334 1.109905 9.806725 2.185318 2.777773 5.155549 6.436885 7.552308 6.484821 7.566097 5.188291 5.469400 6.792955 7.003698 4.438403 4.777370 3.140571 2.582432 2.531267 3.094333 8.904845 9.722626 7.674850 9.024633 1.776544 0.000000 20.048414 2.485426 14.202747 3.407342 15.838515 5.676007 4.209582 6.701582 8.134896 2.222105 9.246010 3.535732 10.649987 1.101413 11.798963 13.154605 15.510110 16.546245 17.868159 17.175472 18.161240 6.073464 5.916596 4.311037 4.079102 6.758724 6.611000 8.302645 8.433653 9.289390 9.173673 2.753994 2.410249 4.499937 3.764582 10.776502 10.881036 0.000000 18.606405 2.478563 12.665511 2.962627 14.420509 4.609240 3.090883 5.331368 6.840870 2.224639 7.784264 3.398258 9.253770 1.102315 10.291389 11.703243 14.000279 14.974647 16.320507 15.773205 16.692303 5.198907 5.002234 3.097456 2.690832 5.308290 5.114938 7.115078 7.261890 7.766965 7.634217 2.473308 3.093874 4.102611 4.103164 9.457278 9.569168 1.802996 0.000000 8.591713 10.364691 2.637381 9.126463 4.639466 6.681216 7.798546 5.280355 4.253655 10.294746 2.814012 9.507160 2.187204 10.659178 1.107110 2.161721 3.950786 4.868375 6.189288 5.966532 6.653085 7.058560 6.787873 7.966340 7.682035 5.475057 5.146346 4.442483 4.791480 3.140877 2.579612 10.234817 11.180906 8.757606 10.399055 2.543368 3.102468 11.750023 10.187097 0.000000 8.597189 10.770145 2.632088 9.152673 4.643737 6.699535 7.809840 5.287055 4.261712 10.233500 2.817692 9.775065 2.187633 10.778993 1.107237 2.161632 3.950413 4.865599 6.189318 5.971998 6.656744 6.856579 7.040871 7.761964 7.882162 5.179017 5.444906 4.794393 4.459912 2.591750 3.134439 10.001753 11.101881 9.162353 10.638935 3.102598 2.542101 11.850322 10.295715 1.778862 0.000000 6.799258 12.132270 2.122443 10.362907 2.674270 7.850711 9.212106 6.710348 5.306036 11.599818 4.272337 10.854448 2.831719 12.319754 2.200870 1.106061 2.724584 4.060875 5.034974 3.957435 4.985270 7.797884 7.972431 9.308377 9.441569 6.835213 7.048667 5.487165 5.192257 4.463537 4.799828 11.463944 12.325491 10.137276 11.563323 3.155630 2.609880 13.403691 12.012867 3.102236 2.539650 0.000000 6.788489 11.776386 2.122683 10.344957 2.664207 7.840320 9.207065 6.709273 5.304752 11.659042 4.273252 10.618128 2.836190 12.218660 2.200901 1.106020 2.719166 4.057100 5.028598 3.946630 4.975897 7.982972 7.754590 9.484473 9.278117 7.066795 6.822744 5.186999 5.487255 4.807076 4.457419 11.673433 12.402482 9.776752 11.347956 2.611457 3.166968 13.318785 11.922833 2.536126 3.102054 1.789046 0.000000 5.129838 15.102599 2.612993 13.776143 3.421549 11.307307 12.421312 9.885991 8.801333 14.887064 7.347120 14.245478 6.351937 15.289474 4.851522 4.098349 2.184682 1.092544 2.188836 3.879734 3.434774 11.529648 11.482186 12.434212 12.342764 9.861779 9.828744 9.042620 9.049480 7.298744 7.291219 14.695967 15.779927 13.509705 15.119705 6.688447 6.685591 16.364701 14.736305 4.767648 4.760844 4.541403 4.540656 0.000000 3.060336 17.364430 4.563312 15.982612 3.926234 13.475022 14.685808 12.127497 10.913289 17.156702 9.551592 16.402259 8.360138 17.625998 6.981838 5.865871 3.427219 2.175765 1.093638 3.439108 2.188676 13.618683 13.573467 14.740496 14.661483 12.163097 12.131982 11.048738 11.057348 9.584845 9.574296 16.991624 18.000691 15.617747 17.217501 8.541045 8.543191 18.712427 17.128183 7.010416 7.009280 6.057820 6.052284 2.539228 0.000000 3.050775 15.986617 4.466860 14.368699 2.099091 11.885039 13.328783 10.870733 9.386256 15.701699 8.464649 14.659224 6.944598 16.413305 6.210043 4.681627 3.313846 3.882374 3.445140 1.094475 2.186788 11.812878 11.787175 13.551736 13.527374 11.141610 11.125345 9.263665 9.270998 8.808036 8.795550 15.668993 16.351838 13.817457 15.267699 6.777330 6.789746 17.504590 16.175193 6.646897 6.654416 4.395984 4.384028 4.973249 4.360314 0.000000 C16H25BrN2OS 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 0 0 0 0 0 348.1529999999998 AuxInfo=1/0/N:9,11,8,13,6,15,19,18,7,10,16,14,20,12,21,17,1,5,4,3,2/CRV:7.3,8.3,13.3,15.3,16.3,18.2/rA:46BrSONN2CCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4;s9;s2s4;s11;s2s10;s13;s3s15;s3s5;s17;s18;s5;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2537518 0.0276386 0.0274853 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= 16110 NPrTT= 78710 LenC2= 11077 LenP2D= 33975. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 1.31D-03 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 242 243 243 244 244 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1219.32414869764 -1219.41403091406 -0.089882216421 -1219.64852037150 -0.234489457435 -1219.65336253042 -0.004842158926 -1219.67321575353 -0.019853223105 -1219.67407316702 -0.000857413494 -1219.67413986671 -0.000066699683 -1219.67416531010 -0.000025443390 -1219.67416617163 -0.000000861538 -1219.67416624538 -0.000000073744 -1219.67416628261 -0.000000037236 -1219.67416628486 -0.000000002250 -1219.67416628505 -0.000000000191 -1219.67416628508 -0.000000000026 -1219.67416629 14 1.205542000220e+03 -5.911516836078e+03 1.956087001222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=669488536. IVT= 239401 IEndB= 239401 NGot= 939524096 MDV= 279876926 LenX= 279876926 LenY= 279804124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523363 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=669262909. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 140 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.19D+02 1.21D+01. AX will form 140 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.71D+02 3.69D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 8.02D-01 1.65D-01. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.18D-03 4.29D-03. 76 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.39D-07 3.96D-05. 8 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 9.19D-12 2.75D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.37D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 641 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.672 22.077 189.704 2.388 4.338 153.038 470.591 48.266 365.476 9.205 14.610 280.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3347.100S 2017-11-28T18:19:14.000+01:00 -88.05449 -18.80072 -14.01472 -14.01246 -10.00449 -9.96936 -9.95694 -9.95063 -9.94301 -9.94277 -9.93607 -9.93127 -9.92551 -9.91949 -9.89851 -9.89842 -9.89516 -9.89486 -9.89418 -9.89335 -7.65482 -5.67793 -5.67415 -5.66378 -0.98580 -0.87827 -0.86690 -0.77935 -0.74281 -0.73651 -0.72399 -0.70418 -0.68900 -0.67155 -0.66013 -0.63743 -0.60476 -0.58892 -0.56499 -0.54714 -0.53227 -0.52542 -0.51955 -0.51321 -0.48947 -0.47014 -0.44582 -0.44342 -0.43550 -0.43321 -0.42079 -0.41638 -0.41590 -0.39702 -0.38889 -0.38105 -0.37639 -0.37346 -0.36386 -0.35622 -0.35384 -0.35151 -0.34158 -0.33182 -0.32872 -0.32092 -0.31337 -0.30780 -0.30536 -0.29703 -0.29542 -0.28780 -0.28474 -0.28020 -0.27629 -0.27326 -0.27281 -0.26393 -0.25943 -0.22855 -0.20922 -0.18625 -0.17432 -0.07403 -0.05354 -0.05201 -0.00481 0.02818 0.04065 0.04684 0.05125 0.05517 0.07273 0.07756 0.07820 0.07974 0.08532 0.09766 0.10631 0.10692 0.10826 0.11445 0.12184 0.12897 0.13297 0.13712 0.14041 0.14200 0.14692 0.15280 0.15666 0.16580 0.16637 0.16915 0.17405 0.17605 0.18518 0.18717 0.18975 0.19116 0.19907 0.19976 0.20493 0.20829 0.21581 0.21794 0.22261 0.23037 0.23235 0.23664 0.24405 0.24696 0.25308 0.25697 0.26211 0.27103 0.27408 0.28485 0.29280 0.29499 0.29768 0.30030 0.30292 0.30632 0.31491 0.31799 0.32513 0.32987 0.33793 0.34345 0.34904 0.35453 0.36005 0.36295 0.36911 0.37034 0.37470 0.38287 0.38750 0.38934 0.39676 0.40146 0.41473 0.41896 0.42617 0.44219 0.44306 0.44699 0.45560 0.45705 0.45967 0.46534 0.47436 0.48548 0.49168 0.49300 0.50057 0.50760 0.52882 0.53981 0.54853 0.55103 0.56213 0.57281 0.59498 0.61870 0.62824 0.62873 0.63625 0.64819 0.68456 0.69284 0.70643 0.73247 0.78147 0.81510 0.81963 0.82751 0.83869 0.85176 0.86219 0.87773 0.88901 0.90778 0.91654 0.93077 0.94032 0.95011 0.96040 0.96683 0.97323 0.97734 0.98293 1.00244 1.01269 1.01665 1.04496 1.04681 1.06950 1.07783 1.10522 1.11387 1.12468 1.12906 1.13688 1.14298 1.15125 1.15742 1.16380 1.16929 1.17788 1.20525 1.22140 1.26280 1.28347 1.29223 1.34838 1.35451 1.36685 1.41688 1.45387 1.49587 1.55518 1.78130 5.16233 5.17972 5.20775 7.38185 7.41918 22.28155 22.44933 22.46765 22.50359 22.53704 22.54397 22.56436 22.57823 22.60914 22.61035 22.61847 22.64426 22.67199 22.68179 22.68422 22.70841 31.51137 31.51512 41.55057 191.61307 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 42 43 44 45 46 Br S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.010403 0.110906 -0.258441 -0.030158 -0.048115 -0.386367 -0.332139 -0.370190 -0.384811 -0.373271 -0.381100 -0.661282 -0.378558 -0.704623 -0.398110 -0.289498 0.170728 -0.317410 -0.081683 -0.309645 -0.157249 0.213872 0.193035 0.208477 0.211493 0.191173 0.196128 0.195230 0.197505 0.196311 0.196961 0.240253 0.233156 0.251826 0.282595 0.195298 0.195840 0.262125 0.257781 0.212944 0.212534 0.223730 0.224298 0.261172 0.259967 0.256909 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 Br S O N N C C C C C C C C C C C C C C C C 0.010403 0.110906 -0.258441 -0.030158 -0.048115 0.020540 0.087831 0.017111 0.007924 0.100139 0.012172 -0.126861 0.012579 -0.184717 0.027368 0.158529 0.170728 -0.056239 0.178284 -0.052735 -0.157249 0.00000 2.59682188e-01 5.75724488e-01 -7.72993540e-01 3.39672287e+02 2.20769774e+01 1.89704458e+02 2.38831537e+00 4.33812032e+00 1.53037639e+02 -31.1664 -2.5620 -1.8238 -0.0013 -0.0010 0.0018 7.6289 12.5971 19.3005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.5278 12.2564 13.2422 21.1162 29.4868 44.3903 55.6480 78.4046 83.1430 99.4293 106.5053 118.1656 126.5656 133.0051 151.6598 161.5099 165.9463 207.0750 236.9032 270.8712 300.5421 320.6496 340.1463 388.1941 414.8346 420.0941 451.6334 462.0167 479.3168 507.8724 509.9964 523.6060 616.0173 633.8857 647.7498 664.5678 720.6697 731.0360 736.5883 755.1797 792.9197 806.3335 813.8320 827.5483 853.7562 874.6075 905.0888 909.3973 911.1758 930.3337 943.1488 961.0406 963.7096 987.9596 1002.6907 1004.4845 1006.7474 1032.3112 1060.4606 1063.7059 1071.2861 1082.1123 1084.2863 1097.5183 1105.9465 1122.7038 1125.9620 1147.9613 1153.2960 1194.9611 1208.9487 1213.1046 1231.7091 1248.7602 1250.2785 1254.2262 1259.0203 1273.3065 1281.1804 1282.8188 1289.4040 1292.6101 1295.7781 1307.2350 1307.7024 1322.6454 1328.2615 1334.3305 1342.8029 1354.8263 1356.8145 1375.6413 1376.3143 1438.8188 1450.6341 1455.4804 1459.7578 1461.3045 1463.8787 1465.8727 1469.4856 1474.6923 1478.7278 1484.9073 1488.4509 1539.9734 1571.5545 2906.3928 2951.0360 2952.6925 2956.1739 2963.8805 2975.9271 2986.4887 2987.8999 2995.1255 2999.0182 3007.6133 3010.2142 3020.5968 3032.1252 3032.7354 3044.2180 3051.6763 3059.7562 3073.3926 3078.5460 3109.2293 3149.3917 3153.4189 3164.7192 3185.7370 2.2920 6.1135 4.1610 3.7514 4.1820 5.9801 4.6862 3.8162 1.9964 3.5429 5.3344 3.6072 1.9197 2.6018 2.5992 3.3062 3.3667 4.3922 5.4775 4.5918 6.7357 3.7987 3.7649 3.0562 2.8248 3.7711 4.5854 3.6007 3.0539 2.9141 4.2998 4.3190 7.9827 4.8908 8.4269 3.0046 1.0632 1.0839 4.9086 1.1166 1.1784 2.6965 6.6461 1.4999 1.2409 1.7746 1.5724 3.2703 1.3959 1.2527 8.3653 5.5710 1.3289 2.7353 1.8262 2.0950 1.8766 2.2425 3.2783 2.7886 2.5149 2.1220 2.2956 2.2822 2.3135 1.3451 1.4174 1.4295 1.3100 1.4459 1.3038 1.2185 1.4771 1.3389 1.2776 1.9173 1.6732 1.1617 1.0973 1.6866 1.1693 1.1905 1.1559 1.1806 1.4465 4.9884 1.5460 1.4161 2.0631 1.5962 1.6847 1.4452 1.6210 2.1969 1.0905 1.0813 1.0722 1.0761 1.0827 1.0753 1.0983 1.1029 1.0991 1.0987 1.1006 7.3713 6.4358 1.0680 1.0588 1.0588 1.0593 1.0590 1.0611 1.0961 1.0598 1.0989 1.0565 1.0609 1.1007 1.0940 1.0938 1.0672 1.1044 1.1033 1.0576 1.1078 1.1030 1.1094 1.1117 1.0931 1.0897 1.0982 0.0003 0.0005 0.0004 0.0010 0.0021 0.0069 0.0086 0.0138 0.0081 0.0206 0.0357 0.0297 0.0181 0.0271 0.0352 0.0508 0.0546 0.1110 0.1811 0.1985 0.3585 0.2301 0.2566 0.2714 0.2864 0.3921 0.5511 0.4529 0.4134 0.4429 0.6589 0.6977 1.7848 1.1578 2.0832 0.7818 0.3253 0.3413 1.5691 0.3752 0.4365 1.0329 2.5935 0.6052 0.5329 0.7998 0.7589 1.5935 0.6828 0.6388 4.3842 3.0316 0.7272 1.5730 1.0818 1.2455 1.1206 1.4080 2.1722 1.8590 1.7006 1.4640 1.5901 1.6197 1.6672 0.9989 1.0588 1.1099 1.0266 1.2164 1.1227 1.0565 1.3203 1.2301 1.1766 1.7770 1.5627 1.1097 1.0612 1.6353 1.1454 1.1720 1.1435 1.1887 1.4575 5.1416 1.6070 1.4855 2.1918 1.7263 1.8274 1.6113 1.8091 2.6797 1.3520 1.3496 1.3461 1.3539 1.3670 1.3614 1.3973 1.4132 1.4161 1.4273 1.4366 10.2996 9.3652 5.3155 5.4329 5.4386 5.4539 5.4809 5.5369 5.7599 5.5747 5.8082 5.5985 5.6542 5.8763 5.8811 5.9250 5.7829 6.0300 6.0535 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28.2761 12.6865 10.4626 1.7750 2.8919 35 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 0.05 -0.01 0.03 0.04 0.01 -0.02 -0.05 0.01 0.00 0.03 -0.01 0.00 -0.06 0.01 0.00 -0.07 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 0.00 -0.14 0.01 0.00 0.04 0.00 -0.05 0.03 0.00 0.02 0.04 0.00 -0.01 -0.15 0.00 0.01 0.03 0.00 -0.04 -0.01 0.00 -0.02 -0.11 0.00 -0.01 -0.04 0.02 -0.01 0.01 0.01 0.00 0.03 -0.01 0.00 -0.04 0.00 0.00 0.01 0.01 0.12 -0.14 0.01 -0.09 -0.17 0.04 0.04 0.06 -0.03 -0.04 0.05 0.04 0.11 0.19 -0.03 -0.20 0.13 -0.02 -0.16 -0.31 0.02 0.20 -0.24 0.03 0.11 0.21 -0.01 -0.26 0.14 0.02 -0.01 0.03 0.02 0.00 0.05 -0.01 0.03 0.04 0.00 0.01 0.06 -0.04 -0.15 -0.31 0.02 0.18 -0.24 0.00 0.01 0.04 0.00 0.01 0.02 0.01 -0.18 0.05 0.01 0.06 0.10 0.01 0.07 -0.15 -0.03 -0.08 -0.18 0.03 -0.02 0.02 0.02 0.00 0.07 -0.02 0.01 -0.06 -0.05 0.10 -0.06 0.08 0.11 -0.07 0.02 -0.11 0.05 0.03 0.05 -0.03 -0.04 -0.06 0.04 0.02 -0.05 0.02 0.00 0.00 0.01 0.00 -0.10 0.11 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