Gaussian 09 GINC-KIMIK2101 CBGUSER 000158129 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.08469999999977 0 1 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41BrOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2322.inp" -scrdir="/scratch/" chk=000158129.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000158129 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 79 16 16 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 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 14 10 5 6 7 8 6 9 21 10 22 23 24 25 26 27 28 11 29 12 13 30 31 32 33 34 35 15 36 37 16 17 18 38 19 39 20 40 20 41 1.8899 1.3634 1.4312 1.2235 1.4905 1.5007 1.4919 1.4925 1.4911 1.4753 1.0857 1.4742 1.0869 1.0955 1.0957 1.0955 1.0955 1.0955 1.0958 1.3468 1.0893 1.5033 1.5026 1.095 1.0948 1.0951 1.095 1.0951 1.0938 1.5005 1.0973 1.0972 1.39 1.3903 1.3949 1.0865 1.3949 1.0866 1.3949 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 2 2 3 9 9 12 11 11 11 30 30 31 11 11 11 33 33 34 2 2 2 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 8 7 8 8 9 21 9 21 21 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 3 6 6 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 115.4465 116.7718 120.376 119.0865 117.3058 113.5021 119.7407 118.1019 117.8908 117.8127 113.2117 120.4233 117.0752 118.2011 117.7736 113.5288 113.1838 110.3823 110.5498 106.9357 107.6817 107.8929 110.6146 113.2123 110.3208 107.8698 107.7852 106.8153 127.7216 115.0277 117.2463 126.413 109.5282 124.0588 121.1646 123.7825 115.053 110.2318 110.258 112.3664 108.5215 107.6542 107.6801 110.168 110.1232 112.9188 108.4459 107.5429 107.4927 109.0515 109.6951 109.737 110.2071 110.2477 107.8895 119.726 119.596 120.6779 119.6588 120.9267 119.4143 119.6587 120.9375 119.4037 120.0093 119.0726 120.9181 120.0026 119.0727 120.9246 120.0111 119.9963 119.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 21 21 4 4 6 6 21 21 4 4 5 5 22 22 5 5 29 29 9 9 9 13 13 13 9 9 9 12 12 12 2 2 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 6 15 36 37 9 21 9 21 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 22 10 22 11 29 11 29 11 29 2 3 2 3 2 3 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 18 -0.0033 179.9755 179.9944 59.214 -59.1494 -143.1667 1.8852 1.2675 146.3193 1.1569 146.254 -142.0447 3.0523 -26.9398 92.8733 -147.8311 41.7131 161.5262 -79.1781 -173.7657 -53.9525 65.3431 -79.4955 41.7057 161.3407 -148.7924 -27.5912 92.0437 66.0143 -172.7845 -53.1495 139.1733 -3.4219 -2.397 -144.9922 86.4135 -94.3728 156.5063 -24.28 -60.2326 118.9811 85.6997 -94.3209 155.3452 -24.6754 -60.5426 119.4368 -179.9979 0.0159 0.8034 -179.1827 120.1544 -120.0506 0.0773 -59.8584 59.9367 -179.9354 120.3063 -120.1181 0.0463 -59.6806 59.895 -179.9406 -90.0058 90.0087 30.4608 -149.5247 149.451 -30.5345 -179.9863 0.1566 -0.001 -179.8581 179.9955 -0.1414 0.0102 179.8733 -0.0075 -179.9679 179.8517 -0.1087 -0.0109 179.968 -179.8761 0.1028 179.9825 0.0068 -0.0578 179.9665 -179.9733 0.0024 0.0482 -179.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13041 NPrTT= 65088 LenC2= 11082 LenP2D= 34752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 8.19D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00069 0.00111 0.00153 0.00213 0.00334 0.00523 0.00607 0.01364 0.01645 0.01802 0.01959 0.02127 0.02157 0.02162 0.02178 0.02191 0.02201 0.02219 0.02269 0.02432 0.02512 0.02547 0.02845 0.03037 0.04323 0.04591 0.04974 0.05754 0.05799 0.05979 0.06008 0.06410 0.06879 0.07014 0.07044 0.07240 0.07343 0.09123 0.09607 0.10944 0.12247 0.14621 0.14875 0.15633 0.15819 0.15861 0.15949 0.15974 0.15997 0.16004 0.16012 0.16030 0.16043 0.16060 0.16097 0.16129 0.16136 0.16172 0.16271 0.16359 0.17886 0.18420 0.19326 0.20786 0.21747 0.21870 0.22536 0.23192 0.23469 0.24091 0.24487 0.24889 0.25029 0.25130 0.25792 0.27575 0.29878 0.31257 0.31574 0.32147 0.32768 0.33295 0.33552 0.33947 0.34087 0.34141 0.34153 0.34173 0.34177 0.34203 0.34226 0.34239 0.34256 0.34280 0.34302 0.34368 0.34555 0.34738 0.35047 0.35146 0.35181 0.35222 0.35258 0.35541 0.35912 0.37885 0.38965 0.42354 0.42633 0.42816 0.44272 0.46846 0.47702 0.49628 0.58260 0.92464 RFO step: Lambda=-1.98576609D-09. 1 2 0.00089123 0.00000050 0.00000030 0.00000000 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 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 3.71655 2.66319 2.81009 2.37794 2.90259 2.95440 2.88629 2.88894 2.97164 2.80611 2.07126 2.79306 2.06652 2.08324 2.09079 2.09142 2.09080 2.08576 2.08957 2.58394 2.07861 2.87218 2.86913 2.09484 2.09466 2.08591 2.09402 2.09445 2.08162 2.86046 2.09253 2.08891 2.67578 2.67666 2.66988 2.06707 2.67032 2.07255 2.66411 2.06692 2.66321 2.06648 2.01310 2.05606 2.08933 2.08787 2.01524 1.98266 2.16521 1.97254 2.09491 1.94479 2.02413 2.14069 2.01775 2.05939 2.03888 1.99163 1.95379 1.91383 1.93293 1.89412 1.88555 1.88171 1.92456 1.96985 1.92317 1.88130 1.88413 1.87808 2.21100 2.02549 2.04669 2.13066 1.92666 2.22575 2.10360 2.17890 2.00069 1.93828 1.93703 1.95325 1.85889 1.88600 1.88677 1.92652 1.92958 1.98220 1.85804 1.87942 1.88302 1.89416 1.88671 1.90173 1.95510 1.94964 1.87496 2.12217 2.08498 2.07538 2.10864 2.08288 2.09150 2.11275 2.09574 2.07469 2.07737 2.10247 2.10334 2.07308 2.10377 2.10630 2.08301 2.08108 2.11907 -0.00182 3.12429 2.97185 0.84771 -1.18478 -2.47204 0.13709 0.06360 2.67273 -0.03712 2.54064 -2.50400 0.07375 -0.61184 1.49137 -2.71729 0.62134 2.72455 -1.48411 3.09998 -1.08000 0.99453 -1.41953 0.68553 2.78549 -2.63585 -0.53079 1.56917 1.13998 -3.03815 -0.93819 2.31072 -0.16627 -0.13937 -2.61637 2.65434 -0.48653 -2.36108 0.78124 0.05928 -3.08158 2.43721 -0.72092 -2.64245 0.48261 -0.14813 2.97692 -3.13229 0.00719 0.00857 -3.13514 2.10713 -2.11173 -0.00225 -1.03255 1.03177 3.14125 2.13981 -2.09220 0.02727 -1.00378 1.04739 -3.11632 -0.53161 2.64921 1.55011 -1.55225 -2.62861 0.55222 -3.09724 0.06374 0.00533 -3.11687 3.09162 -0.05147 -0.01179 3.12830 0.00424 -3.13582 3.12634 -0.01371 0.00847 -3.14144 -3.13164 0.00163 3.14001 -0.00770 -0.00312 3.13235 3.13690 0.00143 0.00364 -3.13183 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00004 -0.00013 -0.00006 0.00006 0.00008 0.00006 0.00007 0.00031 0.00032 0.00032 0.00029 0.00030 0.00031 0.00032 0.00033 0.00033 0.00011 0.00011 0.00012 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00001 0.00006 -0.00002 0.00003 -0.00017 -0.00020 -0.00025 -0.00027 -0.00023 -0.00026 -0.00009 -0.00010 -0.00004 -0.00005 -0.00011 -0.00011 -0.00009 -0.00002 -0.00006 0.00001 0.00008 0.00008 0.00007 0.00001 0.00002 0.00001 -0.00044 -0.00042 -0.00044 -0.00038 -0.00036 -0.00037 -0.00137 -0.00134 -0.00146 -0.00143 -0.00137 -0.00134 0.00005 0.00011 0.00002 0.00008 -0.00006 -0.00007 -0.00003 -0.00004 0.00001 0.00001 -0.00005 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00005 0.00005 3.71653 2.66314 2.81018 2.37794 2.90262 2.95436 2.88630 2.88893 2.97165 2.80611 2.07126 2.79307 2.06652 2.08324 2.09078 2.09142 2.09080 2.08576 2.08957 2.58394 2.07861 2.87217 2.86913 2.09484 2.09466 2.08591 2.09403 2.09444 2.08162 2.86044 2.09252 2.08889 2.67576 2.67668 2.66989 2.06708 2.67031 2.07255 2.66411 2.06691 2.66322 2.06649 2.01309 2.05603 2.08936 2.08783 2.01529 1.98265 2.16517 1.97256 2.09485 1.94481 2.02418 2.14072 2.01774 2.05943 2.03882 1.99163 1.95379 1.91383 1.93293 1.89412 1.88554 1.88171 1.92456 1.96986 1.92317 1.88130 1.88412 1.87807 2.21100 2.02548 2.04670 2.13067 1.92666 2.22574 2.10360 2.17887 2.00071 1.93829 1.93703 1.95324 1.85890 1.88601 1.88677 1.92654 1.92957 1.98219 1.85805 1.87942 1.88302 1.89409 1.88667 1.90174 1.95511 1.94969 1.87500 2.12210 2.08505 2.07539 2.10865 2.08290 2.09147 2.11273 2.09574 2.07471 2.07736 2.10246 2.10336 2.07310 2.10378 2.10628 2.08303 2.08107 2.11907 -0.00180 3.12430 2.97180 0.84771 -1.18481 -2.47214 0.13706 0.06347 2.67267 -0.03706 2.54071 -2.50395 0.07382 -0.61153 1.49170 -2.71696 0.62163 2.72486 -1.48380 3.10029 -1.07967 0.99486 -1.41942 0.68564 2.78560 -2.63577 -0.53071 1.56925 1.14006 -3.03807 -0.93810 2.31074 -0.16622 -0.13939 -2.61634 2.65416 -0.48672 -2.36133 0.78097 0.05905 -3.08184 2.43712 -0.72102 -2.64249 0.48256 -0.14824 2.97681 -3.13237 0.00718 0.00851 -3.13513 2.10721 -2.11165 -0.00217 -1.03254 1.03179 3.14126 2.13937 -2.09262 0.02683 -1.00415 1.04704 -3.11669 -0.53298 2.64787 1.54865 -1.55369 -2.62998 0.55088 -3.09719 0.06386 0.00535 -3.11679 3.09156 -0.05154 -0.01182 3.12826 0.00424 -3.13581 3.12629 -0.01376 0.00848 -3.14146 -3.13163 0.00162 3.13998 -0.00773 -0.00316 3.13231 3.13693 0.00145 0.00369 -3.13179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.004889 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.942064e-09 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 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 14 10 5 6 7 8 6 9 21 10 22 23 24 25 26 27 28 11 29 12 13 30 31 32 33 34 35 15 36 37 16 17 18 38 19 39 20 40 20 41 1.9667 1.4093 1.487 1.2584 1.536 1.5634 1.5274 1.5288 1.5725 1.4849 1.0961 1.478 1.0936 1.1024 1.1064 1.1067 1.1064 1.1037 1.1058 1.3674 1.1 1.5199 1.5183 1.1085 1.1084 1.1038 1.1081 1.1083 1.1015 1.5137 1.1073 1.1054 1.416 1.4164 1.4128 1.0938 1.4131 1.0967 1.4098 1.0938 1.4093 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 2 2 3 9 9 12 11 11 11 30 30 31 11 11 11 33 33 34 2 2 2 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 8 7 8 8 9 21 9 21 21 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 3 6 6 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 115.3423 117.8034 119.71 119.6259 115.4648 113.598 124.0575 113.0184 120.0294 111.4282 115.9742 122.6527 115.6084 117.9945 116.819 114.1122 111.9438 109.6546 110.7485 108.5249 108.0341 107.8143 110.2692 112.864 110.1894 107.7905 107.9525 107.606 126.681 116.052 117.2669 122.0777 110.3892 127.5262 120.5272 124.8418 114.6309 111.0555 110.9836 111.9129 106.5068 108.06 108.1039 110.3812 110.5567 113.572 106.458 107.6829 107.8893 108.5276 108.1008 108.9612 112.019 111.7061 107.4272 121.5914 119.4605 118.9108 120.8161 119.3404 119.8342 121.0519 120.0768 118.8713 119.0246 120.4629 120.5125 118.7789 120.5374 120.682 119.3477 119.2374 121.414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 21 21 4 4 6 6 21 21 4 4 5 5 22 22 5 5 29 29 9 9 9 13 13 13 9 9 9 12 12 12 2 2 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 6 15 36 37 9 21 9 21 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 22 10 22 11 29 11 29 11 29 2 3 2 3 2 3 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 -0.1041 179.0088 170.2747 48.5703 -67.8829 -141.6373 7.855 3.644 153.1362 -2.1267 145.5677 -143.4688 4.2256 -35.0559 85.4494 -155.6891 35.6 156.1053 -85.0332 177.6155 -61.8792 56.9823 -81.3328 39.2781 159.5968 -151.0228 -30.4119 89.9068 65.316 -174.0731 -53.7544 132.3947 -9.5268 -7.9854 -149.9069 152.0823 -27.8759 -135.28 44.7618 3.3966 -176.5615 139.642 -41.3057 -151.401 27.6513 -8.4872 170.5651 -179.4668 0.4122 0.4909 -179.6301 120.7299 -120.9933 -0.1287 -59.1609 59.116 179.9805 122.6024 -119.8741 1.5626 -57.5123 60.0112 -178.552 -30.4592 151.7886 88.8147 -88.9375 -150.6081 31.6396 -177.4589 3.6523 0.3054 -178.5835 177.137 -2.9489 -0.6758 179.2383 0.2427 -179.6692 179.126 -0.7858 0.4854 -179.9913 -179.4297 0.0936 179.9096 -0.4413 -0.1786 179.4705 179.7312 0.0817 0.2086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.08469999999977 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41BrOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.774630 0.000000 8.845254 2.310070 0.000000 9.276675 3.211191 3.379662 0.000000 10.232999 3.659062 2.921729 1.490467 0.000000 8.832090 2.318614 2.385492 1.500655 1.491121 0.000000 9.068036 3.407784 3.563628 1.491895 2.539774 2.579618 0.000000 9.489070 4.160603 4.770126 1.492460 2.588171 2.556218 2.495805 0.000000 11.292914 4.846062 4.117327 2.565108 1.475334 2.541304 3.810999 2.977183 0.000000 8.133508 1.363434 1.223518 2.581811 2.544468 1.474200 2.972714 3.824756 3.772867 0.000000 12.493099 6.104018 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0.53148 0.88538 0.84022 0.90811 0.13371 0.14270 0.21128 1.17436 0.81400 0.75591 0.53175 0.88332 0.85352 0.89656 0.11242 0.23068 0.14322 1.17436 0.81405 0.75582 0.49898 0.88492 0.86057 0.88754 0.03106 0.20045 0.06863 1.17436 0.81405 0.75584 0.49959 0.89060 0.83586 0.90647 0.06122 0.07210 0.16639 1.17444 0.81401 0.74778 0.65556 0.79944 0.85286 0.92019 0.02017 0.14483 0.10969 0.51595 0.18738 0.51491 0.20819 0.51558 0.25632 0.51394 0.26663 0.51358 0.26516 0.51386 0.26765 0.51513 0.25483 0.51422 0.26495 0.52236 0.25894 0.51304 0.26976 0.51273 0.26788 0.51508 0.25275 0.51249 0.26330 0.51266 0.26783 0.51640 0.23194 0.51661 0.25879 0.51627 0.25405 0.51858 0.23325 0.51850 0.23214 0.51654 0.23121 0.51651 0.23101 1.1024 1.2072 -0.0204 1.6350 -130.1449 -133.8779 -122.2314 9.3103 -1.9596 7.2593 -1.3935 -5.1265 6.5200 9.3103 -1.9596 7.2593 276.7246 -42.0139 15.8825 34.1343 -17.8155 7.7698 34.2367 -21.2888 -0.1538 -13.0808 -14546.1196 -1163.1408 -813.2006 283.2216 -88.6789 278.7199 45.9259 -137.6483 33.0010 -2578.7965 -2448.6261 -326.2780 77.6191 -51.7679 80.1820 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 0 316.08469999999977 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41BrOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.954507 0.000000 8.966408 2.335200 0.000000 10.325902 3.746756 3.207962 0.000000 10.588802 3.771280 3.060259 1.535982 0.000000 9.084532 2.371090 2.456377 1.563401 1.572524 0.000000 10.809208 4.309718 3.136432 1.527361 2.623091 2.671681 0.000000 10.700713 4.691292 4.649414 1.528760 2.650260 2.614684 2.557224 0.000000 11.255734 4.746581 4.398600 2.668124 1.484929 2.648586 3.928308 3.127826 0.000000 8.340390 1.409297 1.258352 2.668759 2.615206 1.478023 3.117367 3.914497 3.830806 0.000000 12.178310 5.714007 5.160858 3.909689 2.549608 3.836369 4.981665 4.426181 1.367365 4.790811 0.000000 12.978642 6.890165 6.609462 5.139408 3.925501 5.070829 6.317732 5.316244 2.508193 6.123916 1.519891 0.000000 12.697251 6.091650 5.064235 4.577691 3.122313 4.469633 5.304051 5.433107 2.558710 5.050254 1.518280 2.557096 0.000000 6.301559 1.487037 2.728228 5.021812 5.007561 3.742476 5.286807 6.073548 6.048075 2.447734 6.883261 8.101740 7.026414 0.000000 4.788989 2.435784 4.206654 6.106529 6.200117 4.793627 6.477194 6.924942 7.108741 3.727862 7.992276 9.079234 8.280675 1.513689 0.000000 4.249633 2.820071 4.908977 6.106822 6.433870 4.901119 6.583454 6.630058 7.265938 4.164615 8.293622 9.283283 8.813852 2.557694 1.415961 0.000000 4.246640 3.710965 5.221097 7.431347 7.396984 6.076703 7.758796 8.309333 8.259529 4.928248 9.021489 10.077297 9.184284 2.531105 1.416429 2.439350 0.000000 2.928013 4.210499 6.313942 7.413828 7.769089 6.230569 7.915878 7.796305 8.513207 5.569600 9.534790 10.428660 10.112227 3.855039 2.459825 1.412841 2.824637 0.000000 2.926034 4.859915 6.562518 8.547801 8.592389 7.201585 8.925049 9.278979 9.385569 6.167900 10.183097 11.151389 10.442856 3.839319 2.463305 2.830039 1.413074 2.458617 0.000000 1.966713 5.038867 7.006895 8.520722 8.735941 7.247444 8.974209 9.034840 9.479998 6.415033 10.396696 11.295089 10.845512 4.334997 2.822276 2.432367 2.429081 1.409789 1.409310 0.000000 10.943287 4.001200 2.658895 2.208442 1.096065 2.221164 2.703516 3.546994 2.198186 2.686692 2.784680 4.293402 2.776520 4.996792 6.345255 6.792141 7.441358 8.174795 8.728113 9.031153 0.000000 8.601190 2.443156 3.346694 2.262294 2.284820 1.093553 3.561620 2.723394 2.832167 2.168180 4.053584 5.041865 4.943016 3.926335 4.682094 4.561569 5.980097 5.778145 6.964478 6.859639 3.130387 0.000000 10.690364 4.080151 2.389939 2.192390 2.769502 2.826401 1.102405 3.518504 4.202669 2.787986 5.090603 6.540255 5.121074 4.826398 6.153858 6.488353 7.330737 7.866864 8.580350 8.795028 2.440898 3.867821 0.000000 11.901154 5.384177 4.071552 2.166498 3.090321 3.558547 1.106396 2.824851 4.170316 4.145505 5.085660 6.347488 5.361192 6.367461 7.580328 7.678722 8.853571 9.000825 10.029725 10.075689 3.100969 4.404321 1.792887 0.000000 10.406392 4.386521 3.541556 2.180682 3.525317 3.150063 1.106731 2.803881 4.810572 3.438791 5.961912 7.250553 6.368648 5.278874 6.315958 6.270381 7.626405 7.531353 8.700996 8.640162 3.714404 3.880256 1.787617 1.788347 0.000000 11.804396 5.706821 5.373660 2.175583 3.096157 3.508721 2.861966 1.106403 3.356692 4.798375 4.478793 5.260367 5.458954 7.063324 7.985532 7.727343 9.361052 8.898836 10.361452 10.137113 3.872097 3.719709 3.870783 2.683504 3.219780 0.000000 10.454410 4.722231 5.081446 2.206030 2.847062 2.732497 3.524908 1.103739 2.882613 4.156391 4.176848 4.839658 5.399593 6.186385 6.903744 6.525775 8.266492 7.612681 9.162530 8.856541 3.901126 2.427851 4.374620 3.858475 3.800010 1.785665 0.000000 10.334275 4.794775 4.950876 2.174077 3.548198 3.119994 2.770907 1.105752 4.182733 4.199203 5.506039 6.395185 6.477373 6.100562 6.812220 6.357618 8.224854 7.444689 9.104200 8.743531 4.369445 3.152780 3.785002 3.125228 2.560269 1.789133 1.783040 0.000000 11.130480 4.994047 5.067963 2.893337 2.202181 2.917090 4.324082 2.813180 1.099953 4.284553 2.111324 2.664040 3.527871 6.403282 7.290505 7.242589 8.494437 8.397654 9.510424 9.449533 3.143937 2.729267 4.809780 4.571242 5.046205 3.070265 2.224311 3.830447 0.000000 14.052792 7.824819 7.323156 5.725388 4.579538 5.884451 6.761448 5.851406 3.244853 6.947959 2.179354 1.108543 2.831684 9.026380 10.070092 10.292091 11.080288 11.465917 12.188181 12.348409 4.833269 5.956986 6.997614 6.616119 7.735637 5.595342 5.480329 6.946564 3.444867 0.000000 12.941193 7.127920 6.965331 5.911567 4.583988 5.592228 7.109640 6.195870 3.245466 6.490008 2.178373 1.108444 2.830190 8.239314 9.158202 9.439415 10.038539 10.534596 11.083954 11.295962 4.861206 5.499537 7.224718 7.234847 8.041892 6.253028 5.657827 7.250750 3.442510 1.776448 0.000000 12.742313 6.918900 6.931068 5.104320 4.114651 5.065747 6.414893 4.983674 2.630880 6.270885 2.186479 1.103817 3.515310 8.230120 9.083629 9.120410 10.141651 10.194482 11.129190 11.136888 4.725574 4.838386 6.795182 6.471360 7.243870 4.942229 4.333162 6.010828 2.310502 1.790520 1.790937 0.000000 12.669002 6.351155 5.485689 5.423110 3.903328 5.048095 6.205747 6.305340 3.287232 5.470200 2.169086 2.808159 1.108109 7.168164 8.360452 8.981594 9.132111 10.229804 10.367474 10.851188 3.554408 5.418063 5.937885 6.364737 7.241303 6.428711 6.163277 7.333044 4.168092 3.166612 2.627900 3.822724 0.000000 13.779670 7.097402 5.899996 5.192818 3.873177 5.344333 5.771626 5.946728 3.274962 5.976707 2.171481 2.829958 1.108334 8.031649 9.323658 9.848307 10.240151 11.162252 11.515556 11.918698 3.485390 5.861137 5.624359 5.621073 6.867561 5.772979 5.985430 7.010014 4.163459 2.653427 3.197726 3.839328 1.775447 0.000000 12.254144 5.507807 4.171822 4.128741 2.732388 4.011511 4.625750 5.231680 2.742448 4.361443 2.203681 3.526580 1.101545 6.330873 7.678914 8.299196 8.575154 9.645357 9.888722 10.352009 2.045697 4.684727 4.268780 4.749383 5.691216 5.336763 5.377636 6.195949 3.830511 3.854903 3.841649 4.372773 1.784052 1.786579 0.000000 6.765864 2.112015 2.527304 5.036815 5.216507 4.015582 4.975451 6.159379 6.437424 2.623294 7.309870 8.631145 7.358837 1.107318 2.184999 3.096679 3.069352 4.355621 4.335998 4.835949 5.087140 4.410917 4.417609 6.037253 4.854811 7.093099 6.459421 6.092530 6.857398 9.483750 8.861305 8.799550 7.604635 8.289561 6.547037 0.000000 6.790593 2.121653 2.801132 5.444090 5.128201 4.103479 5.736750 6.621570 6.078283 2.777086 6.715809 7.926022 6.671658 1.105403 2.179645 3.430225 2.697965 4.611008 4.094143 4.855454 4.956342 4.358684 5.141166 6.762490 5.907279 7.554627 6.701922 6.803105 6.561091 8.839804 7.946449 8.176475 6.672386 7.687017 5.969256 1.783605 0.000000 5.102816 2.480778 4.586985 5.264835 5.750124 4.182309 5.796893 5.649386 6.580818 3.687788 7.707634 8.688626 8.347387 2.766272 2.172395 1.093845 3.429676 2.174923 3.923774 3.425520 6.223558 3.783813 5.849448 6.868005 5.439064 6.748157 5.550808 5.318305 6.474467 9.670001 8.949630 8.457391 8.625319 9.345216 7.864976 3.216227 3.753892 0.000000 5.092895 4.075449 5.176307 7.732309 7.547342 6.372471 7.983953 8.759036 8.425438 5.107118 9.061036 10.156252 9.045525 2.736134 2.183162 3.437354 1.096747 3.921302 2.167081 3.419223 7.441444 6.409099 7.421036 9.049515 7.951636 9.767278 8.763829 8.767558 8.786464 11.127161 10.058578 10.335600 8.918373 10.081869 8.390321 3.178735 2.490081 4.341087 0.000000 3.029059 4.854060 7.005184 7.693617 8.176368 6.622808 8.244223 7.868223 8.855057 6.159597 9.943804 10.761332 10.652467 4.737059 3.451276 2.181588 3.918376 1.093764 3.448094 2.179364 8.693551 6.063195 8.330416 9.294879 7.779833 8.958484 7.631559 7.417947 8.612285 11.793972 10.916606 10.421107 10.823452 11.684507 10.241175 5.195483 5.565194 2.511577 5.015008 0.000000 3.028927 5.827733 7.396027 9.548867 9.520799 8.179687 9.899459 10.328151 10.295406 7.094794 11.020287 11.972874 11.200122 4.712372 3.454227 3.923564 2.182402 3.449111 1.093536 2.180543 9.595852 7.967599 9.493058 10.999799 9.699767 11.404365 10.208403 10.177915 10.459007 13.010291 11.837793 11.992402 11.050204 12.273572 10.641308 5.164367 4.794481 5.017270 2.498326 4.350734 0.000000 0.5629832 0.0683717 0.0674637 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= 230 231 231 231 231 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13041 NPrTT= 65088 LenC2= 10992 LenP2D= 34109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 8.81D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 231 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -822.638009392466 -822.704790632371 -0.066781239905 -822.961155106417 -0.256364474045 -821.606218453388 1.354936653029 -822.928773794107 -1.322555340719 -823.089832118973 -0.161058324866 -823.090708897796 -0.000876778824 -823.091164223479 -0.000455325683 -823.091240250867 -0.000076027388 -823.091249257729 -0.000009006862 -823.091249528313 -0.000000270584 -823.091249566160 -0.000000037847 -823.091249571231 -0.000000005072 -823.091249572040 -0.000000000809 -823.091249572150 -0.000000000110 -823.091249572144 0.000000000006 -823.091249572 16 8.115340606870e+02 -4.784295851267e+03 1.712924121480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919932. IVT= 199181 IEndB= 199181 NGot= 2818572288 MDV= 2378915627 LenX= 2378915627 LenY= 2378856137 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.33733186e-01 4.74952390e-01 -8.01518818e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 8 8 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 1 1 1 -0.022806791 0.012350303 -0.005776909 -0.002668487 0.017216687 -0.010808671 -0.003944663 -0.040360249 0.027604864 -0.006257453 0.023377729 0.011437705 0.034124166 -0.015528308 -0.005363467 -0.014806306 -0.015563282 -0.012260476 -0.007885130 0.003795010 0.013298861 0.001662322 0.011582484 -0.007809095 -0.000986147 -0.006615916 -0.011373681 0.021202137 0.026528003 -0.021301337 0.004914494 0.001381985 0.001829630 -0.002327850 -0.001564127 -0.001886790 -0.004637751 -0.000581284 0.002291049 -0.026580678 -0.014872035 0.010571827 0.023021036 -0.011904124 0.005034384 -0.003479786 0.006100802 0.005501744 -0.004711586 -0.001858745 -0.007491631 -0.004212644 0.011403802 0.011842460 -0.006297494 -0.004947690 -0.014894052 0.010171114 -0.005422510 0.002577475 -0.004547760 -0.003527351 0.007947200 -0.001232470 0.002833805 -0.005624248 -0.000776288 -0.005964827 0.002531125 0.004100787 0.004620670 0.003377738 -0.006726527 0.004424693 0.001681271 0.005816601 0.004331889 0.001861036 0.003064718 -0.001964883 -0.004137790 -0.005741264 0.004677977 0.000840868 -0.000668242 -0.002201947 -0.008473845 0.006054469 0.006630970 -0.001262878 0.008607566 -0.002803388 0.001110901 -0.002916139 -0.002189533 -0.004652418 0.007841319 -0.002282858 0.003135073 0.005454905 0.006976998 0.000610396 -0.005254186 -0.000308556 0.003466769 0.002914230 -0.002174438 0.005589423 0.002218221 -0.006148442 -0.000954360 0.003347933 0.000680805 0.004873832 0.002736620 -0.004142874 -0.003129640 -0.003687622 0.003863285 0.002142750 -0.004099374 0.000149468 -0.003957092 0.040360249 0.010017329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.120752382780 -823.120763028388 -0.000010645608 -823.120763052610 -0.000000024223 -823.120763064047 -0.000000011436 -823.120763071604 -0.000000007558 -823.120763072156 -0.000000000552 -823.120763072170 -0.000000000014 -823.120763072215 -0.000000000045 -823.120763072 8 8.100476317031e+02 -4.706314414307e+03 1.674870121460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919932. IVT= 199181 IEndB= 199181 NGot= 2818572288 MDV= 2378915627 LenX= 2378915627 LenY= 2378856137 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= 29646 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806519 -18.757611 -10.027452 -9.966134 -9.964113 -9.934542 -9.931316 -9.925699 -9.924499 -9.923509 -9.921830 -9.919230 -9.918583 -9.911870 -9.896700 -9.894538 -9.889858 -9.889693 -9.884281 -1.005013 -0.928073 -0.807174 -0.804490 -0.756182 -0.731875 -0.706665 -0.693420 -0.671364 -0.648588 -0.628941 -0.624283 -0.619702 -0.580625 -0.565999 -0.534849 -0.509982 -0.488710 -0.480958 -0.466999 -0.442868 -0.437788 -0.423767 -0.418474 -0.414962 -0.404879 -0.401284 -0.390488 -0.385653 -0.383968 -0.380050 -0.373720 -0.357738 -0.354072 -0.346347 -0.342585 -0.339515 -0.337348 -0.327746 -0.325858 -0.322105 -0.320548 -0.312057 -0.305868 -0.289468 -0.282027 -0.277571 -0.257296 -0.255197 -0.247747 -0.242235 -0.229299 -0.216928 -0.195009 -0.054859 -0.053294 -0.051687 -0.047401 -0.008378 0.043625 0.046089 0.055072 0.058246 0.078976 0.082909 0.083572 0.091293 0.092909 0.099262 0.103096 0.106867 0.114305 0.124467 0.126870 0.133771 0.138426 0.143932 0.146034 0.150164 0.153697 0.159416 0.166958 0.172626 0.176349 0.178934 0.182855 0.188586 0.191479 0.196287 0.203015 0.206648 0.208399 0.210407 0.220045 0.228416 0.232286 0.235060 0.238996 0.244820 0.246940 0.252870 0.265791 0.278818 0.284281 0.287963 0.292871 0.297524 0.301558 0.322333 0.324369 0.327168 0.331607 0.333941 0.335653 0.344669 0.347859 0.355402 0.362697 0.365822 0.371652 0.373009 0.382188 0.395104 0.398594 0.399721 0.404024 0.407347 0.412667 0.417352 0.419105 0.424850 0.426617 0.432248 0.441797 0.445172 0.460005 0.464499 0.468546 0.482643 0.489048 0.503004 0.506352 0.522990 0.530224 0.535002 0.544919 0.557587 0.570814 0.600657 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1.31044 0.07121 0.12721 -0.75094 -0.06068 0.02330 0.00364 -0.09347 0.00969 -0.12245 -0.06843 -0.00079 -0.00018 -0.00157 -0.00306 0.00193 -0.00023 -0.00752 0.03227 0.08948 0.00306 0.00518 -0.00235 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.21403 0.78309 1.02366 1.35771 1.27859 0.25827 0.53188 0.48941 0.01161 0.02821 0.01916 1.13242 0.85924 0.95088 0.90974 1.01912 1.17618 1.21399 0.22453 0.39256 0.41275 1.13252 0.85917 0.97369 0.86023 1.25602 1.07909 1.04504 0.44544 0.32427 0.29275 1.17435 0.81409 0.73744 0.43299 0.85985 0.84687 0.86593 0.09783 -0.07414 -0.06776 1.17427 0.81406 0.73396 0.58250 0.81276 0.91687 0.91398 0.07278 0.15446 0.09260 1.17420 0.81410 0.72885 0.58956 0.83737 0.90327 0.92633 0.06978 0.16163 0.19753 1.17422 0.81429 0.72370 0.71907 0.92109 0.94624 0.85288 0.21579 0.24349 0.13656 1.17424 0.81429 0.72615 0.70963 0.92550 0.86786 0.92007 0.23099 0.15243 0.21552 1.17440 0.81402 0.75231 0.49371 0.85698 0.89299 0.85588 0.12023 0.12628 0.17587 1.17465 0.81389 0.80565 0.24419 0.81068 0.83575 0.79115 0.04629 0.10577 0.10019 1.17447 0.81405 0.75525 0.38922 0.84728 0.85722 0.83543 0.05991 -0.07552 -0.01616 1.17423 0.81430 0.72525 0.72813 0.90963 0.92239 0.88848 0.21266 0.24141 0.17384 1.17421 0.81430 0.72367 0.73021 0.92271 0.88655 0.91807 0.23097 0.17587 0.21742 1.17437 0.81411 0.74342 0.67300 0.80091 0.84938 0.95292 0.06059 0.14883 0.16269 1.17438 0.81401 0.75607 0.40546 0.87704 0.91896 0.79487 -0.08427 -0.24036 0.14443 1.17439 0.81401 0.75302 0.56404 0.89811 0.92823 0.78457 0.11494 0.13885 0.20027 1.17439 0.81407 0.75213 0.55176 0.88831 0.93321 0.79161 0.09560 0.18159 0.22114 1.17439 0.81408 0.75581 0.51782 0.88289 0.93439 0.79625 -0.02407 0.13576 0.18807 1.17439 0.81409 0.75546 0.51895 0.90377 0.91547 0.79479 0.07921 0.05025 0.17767 1.17455 0.81401 0.75001 0.65922 0.77304 0.93896 0.80748 0.03502 0.04081 0.21738 0.51414 0.22626 0.51168 0.22240 0.50675 0.23079 0.50895 0.27732 0.50927 0.28251 0.50809 0.26924 0.51325 0.27329 0.50960 0.26821 0.51672 0.28629 0.50736 0.27490 0.50735 0.27367 0.51185 0.26034 0.50702 0.27088 0.50699 0.27200 0.51365 0.25041 0.50747 0.24456 0.51197 0.25162 0.51194 0.22464 0.51463 0.24537 0.51238 0.23737 0.51248 0.23545 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 Br O O 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 H H H 0.004377 -0.291417 -0.268231 0.312551 -0.268237 -0.402633 -0.747338 -0.736690 -0.262663 0.271791 0.358846 -0.790335 -0.793966 -0.380221 0.439418 -0.370431 -0.403811 -0.175375 -0.184064 -0.210466 0.259599 0.265925 0.262465 0.213722 0.208215 0.222661 0.213459 0.222185 0.196982 0.217745 0.218986 0.227803 0.222098 0.221006 0.235933 0.247962 0.236415 0.263423 0.239993 0.250244 0.252073 0.00000 1.07016177e+00 2.50852221e-01 -4.10866145e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7201 0.6376 -0.1044 2.7958 -134.0681 -118.5753 -135.0476 4.9280 -8.1414 2.1257 -4.8378 10.6551 -5.8173 4.9280 -8.1414 2.1257 311.2689 -28.8101 71.0175 23.7868 -32.1431 33.7467 69.7378 6.7991 16.4209 8.6416 -14388.5358 -1350.8498 -1690.5602 -619.7540 -1026.9800 -521.7071 -153.9312 -905.2688 -156.0352 -2405.9734 -2651.7781 -508.0365 -55.2094 -271.0633 -200.8673 0 -823.1207631 6.324E-9 4.455E-6 -3.5967589,7.9217698,-4.3250109,3.6638432,-6.0529537,1.580424 C01 [X(C17H21Br1O2)] 1.0701618 0.2508522 -0.0410866 @ 0.000000869 0.000002231 0.000002377 0.000004746 0.000006254 -0.000000181 -0.000000440 -0.000001646 -0.000006688 0.000006156 0.000004288 0.000000744 -0.000005715 -0.000008435 0.000009089 -0.000001885 -0.000007192 0.000002950 -0.000001252 -0.000006598 -0.000000503 0.000000961 -0.000005190 0.000007173 0.000001200 0.000004587 -0.000006483 -0.000005206 -0.000003110 -0.000000467 0.000004744 0.000003433 -0.000003425 -0.000001108 0.000004568 -0.000000858 -0.000001228 0.000000827 -0.000001967 -0.000000143 -0.000009356 -0.000001660 0.000001732 0.000011441 -0.000004932 0.000005680 -0.000005521 0.000008926 -0.000009430 -0.000005887 -0.000007348 -0.000007524 -0.000002176 0.000000362 0.000009179 -0.000002337 0.000003508 -0.000002200 0.000017205 -0.000003629 0.000000724 -0.000003211 -0.000001132 0.000003269 0.000001612 0.000001402 0.000001821 -0.000005888 0.000000949 0.000000099 -0.000005466 0.000003274 -0.000000361 -0.000008155 0.000004477 0.000000005 -0.000002226 0.000006425 0.000000141 0.000001431 0.000005865 0.000000755 -0.000001681 0.000007539 -0.000000287 0.000001975 0.000003291 -0.000001151 0.000003227 -0.000000645 -0.000000494 0.000006198 -0.000002494 -0.000000470 0.000004964 0.000002093 -0.000000748 0.000001118 -0.000005166 -0.000001007 -0.000000163 -0.000004733 -0.000001243 0.000000704 -0.000004370 -0.000001683 -0.000001525 -0.000001691 -0.000000746 0.000000765 -0.000002116 0.000000800 0.000000884 -0.000000712 0.000000553 0.000000673 -0.000006878 0.000002244 0.000004128 0.000004025 -0.000001355 0.000003251 -0.000006392 316.08469999999977 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41BrOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000158129 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.08469999999977 0 1 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41BrOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6559.inp" -scrdir="/scratch/" chk=000158129-Freq.chk nprocshared=8 mem=21GB #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 000158129 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 79 16 16 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 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000043 0.079873 0.026850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.2759003260 243 559 243 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.08469999999977 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41BrOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.954506 0.000000 8.966408 2.335199 0.000000 10.325902 3.746756 3.207962 0.000000 10.588802 3.771279 3.060259 1.535981 0.000000 9.084532 2.371090 2.456377 1.563401 1.572524 0.000000 10.809208 4.309718 3.136432 1.527362 2.623091 2.671681 0.000000 10.700713 4.691292 4.649414 1.528760 2.650261 2.614685 2.557224 0.000000 11.255735 4.746581 4.398600 2.668124 1.484929 2.648587 3.928308 3.127827 0.000000 8.340390 1.409298 1.258352 2.668759 2.615206 1.478023 3.117368 3.914497 3.830806 0.000000 12.178310 5.714007 5.160857 3.909689 2.549608 3.836369 4.981665 4.426181 1.367364 4.790811 0.000000 12.978641 6.890165 6.609462 5.139408 3.925502 5.070829 6.317732 5.316244 2.508193 6.123916 1.519891 0.000000 12.697251 6.091651 5.064236 4.577692 3.122314 4.469634 5.304052 5.433109 2.558710 5.050254 1.518280 2.557097 0.000000 6.301559 1.487037 2.728227 5.021811 5.007561 3.742475 5.286807 6.073548 6.048075 2.447733 6.883260 8.101739 7.026414 0.000000 4.788989 2.435784 4.206653 6.106529 6.200117 4.793627 6.477194 6.924943 7.108742 3.727862 7.992275 9.079234 8.280675 1.513689 0.000000 4.249633 2.820070 4.908976 6.106821 6.433870 4.901118 6.583454 6.630058 7.265938 4.164615 8.293621 9.283282 8.813852 2.557694 1.415961 0.000000 4.246640 3.710965 5.221097 7.431346 7.396984 6.076703 7.758796 8.309333 8.259529 4.928248 9.021489 10.077296 9.184284 2.531106 1.416429 2.439350 0.000000 2.928013 4.210499 6.313942 7.413828 7.769089 6.230569 7.915878 7.796305 8.513208 5.569600 9.534790 10.428660 10.112228 3.855040 2.459826 1.412841 2.824637 0.000000 2.926033 4.859915 6.562517 8.547801 8.592388 7.201585 8.925049 9.278979 9.385569 6.167900 10.183097 11.151389 10.442856 3.839320 2.463305 2.830039 1.413075 2.458617 0.000000 1.966712 5.038867 7.006895 8.520721 8.735941 7.247444 8.974209 9.034839 9.479999 6.415033 10.396696 11.295088 10.845512 4.334998 2.822276 2.432368 2.429081 1.409789 1.409309 0.000000 10.943287 4.001200 2.658894 2.208442 1.096066 2.221164 2.703517 3.546994 2.198186 2.686692 2.784681 4.293402 2.776520 4.996791 6.345255 6.792140 7.441358 8.174795 8.728113 9.031153 0.000000 8.601191 2.443156 3.346694 2.262294 2.284820 1.093554 3.561621 2.723394 2.832167 2.168180 4.053583 5.041864 4.943016 3.926335 4.682094 4.561569 5.980097 5.778146 6.964478 6.859639 3.130387 0.000000 10.690364 4.080151 2.389940 2.192390 2.769502 2.826401 1.102405 3.518504 4.202668 2.787987 5.090602 6.540255 5.121075 4.826398 6.153858 6.488353 7.330738 7.866865 8.580351 8.795028 2.440898 3.867821 0.000000 11.901154 5.384178 4.071552 2.166499 3.090321 3.558547 1.106396 2.824851 4.170315 4.145505 5.085660 6.347488 5.361192 6.367460 7.580329 7.678722 8.853571 9.000826 10.029726 10.075690 3.100969 4.404321 1.792887 0.000000 10.406392 4.386521 3.541557 2.180682 3.525317 3.150063 1.106730 2.803880 4.810572 3.438791 5.961911 7.250553 6.368649 5.278874 6.315959 6.270382 7.626405 7.531354 8.700996 8.640162 3.714403 3.880257 1.787617 1.788347 0.000000 11.804396 5.706821 5.373660 2.175583 3.096157 3.508721 2.861966 1.106404 3.356691 4.798375 4.478792 5.260366 5.458954 7.063324 7.985533 7.727342 9.361052 8.898836 10.361452 10.137113 3.872097 3.719709 3.870783 2.683505 3.219780 0.000000 10.454411 4.722231 5.081446 2.206030 2.847062 2.732498 3.524908 1.103739 2.882613 4.156392 4.176848 4.839658 5.399594 6.186385 6.903744 6.525775 8.266493 7.612682 9.162531 8.856541 3.901126 2.427852 4.374621 3.858475 3.800010 1.785665 0.000000 10.334275 4.794774 4.950876 2.174078 3.548198 3.119994 2.770907 1.105752 4.182733 4.199204 5.506039 6.395185 6.477374 6.100561 6.812221 6.357618 8.224854 7.444689 9.104200 8.743530 4.369445 3.152781 3.785002 3.125229 2.560269 1.789133 1.783040 0.000000 11.130480 4.994046 5.067963 2.893337 2.202182 2.917090 4.324082 2.813180 1.099953 4.284553 2.111324 2.664040 3.527872 6.403281 7.290505 7.242588 8.494436 8.397654 9.510424 9.449533 3.143938 2.729266 4.809780 4.571242 5.046205 3.070264 2.224311 3.830447 0.000000 14.052791 7.824819 7.323155 5.725387 4.579538 5.884451 6.761448 5.851406 3.244852 6.947958 2.179354 1.108543 2.831684 9.026379 10.070092 10.292091 11.080288 11.465916 12.188181 12.348409 4.833269 5.956985 6.997613 6.616119 7.735636 5.595341 5.480328 6.946564 3.444866 0.000000 12.941192 7.127920 6.965331 5.911567 4.583988 5.592228 7.109640 6.195870 3.245466 6.490008 2.178373 1.108444 2.830189 8.239314 9.158202 9.439414 10.038539 10.534596 11.083954 11.295961 4.861206 5.499536 7.224718 7.234847 8.041891 6.253028 5.657827 7.250750 3.442510 1.776448 0.000000 12.742313 6.918900 6.931068 5.104320 4.114651 5.065747 6.414893 4.983674 2.630880 6.270885 2.186480 1.103817 3.515310 8.230119 9.083629 9.120410 10.141650 10.194482 11.129191 11.136887 4.725574 4.838385 6.795182 6.471360 7.243869 4.942228 4.333162 6.010828 2.310502 1.790520 1.790937 0.000000 12.669001 6.351155 5.485689 5.423110 3.903329 5.048095 6.205748 6.305340 3.287231 5.470199 2.169086 2.808160 1.108109 7.168163 8.360452 8.981593 9.132110 10.229804 10.367474 10.851188 3.554408 5.418063 5.937885 6.364737 7.241303 6.428711 6.163277 7.333044 4.168092 3.166612 2.627899 3.822724 0.000000 13.779670 7.097402 5.899996 5.192818 3.873177 5.344332 5.771626 5.946728 3.274961 5.976707 2.171481 2.829958 1.108334 8.031649 9.323657 9.848307 10.240151 11.162252 11.515556 11.918698 3.485390 5.861136 5.624359 5.621073 6.867560 5.772978 5.985430 7.010014 4.163459 2.653427 3.197726 3.839328 1.775448 0.000000 12.254144 5.507807 4.171822 4.128741 2.732388 4.011511 4.625751 5.231681 2.742448 4.361443 2.203681 3.526581 1.101546 6.330872 7.678914 8.299196 8.575154 9.645358 9.888723 10.352009 2.045697 4.684726 4.268779 4.749382 5.691216 5.336763 5.377637 6.195949 3.830511 3.854903 3.841649 4.372773 1.784052 1.786579 0.000000 6.765864 2.112015 2.527303 5.036814 5.216506 4.015581 4.975450 6.159378 6.437424 2.623293 7.309869 8.631145 7.358838 1.107318 2.184999 3.096679 3.069352 4.355622 4.335999 4.835949 5.087139 4.410917 4.417609 6.037253 4.854812 7.093099 6.459421 6.092530 6.857397 9.483750 8.861304 8.799550 7.604634 8.289561 6.547037 0.000000 6.790593 2.121653 2.801132 5.444090 5.128200 4.103479 5.736750 6.621570 6.078282 2.777086 6.715809 7.926022 6.671658 1.105403 2.179644 3.430225 2.697965 4.611008 4.094143 4.855454 4.956342 4.358684 5.141166 6.762490 5.907280 7.554627 6.701922 6.803105 6.561090 8.839803 7.946449 8.176474 6.672386 7.687017 5.969256 1.783606 0.000000 5.102816 2.480778 4.586985 5.264835 5.750125 4.182309 5.796893 5.649386 6.580819 3.687789 7.707635 8.688626 8.347388 2.766273 2.172396 1.093845 3.429677 2.174923 3.923773 3.425519 6.223558 3.783814 5.849449 6.868006 5.439065 6.748157 5.550809 5.318305 6.474467 9.670001 8.949630 8.457392 8.625320 9.345216 7.864977 3.216228 3.753892 0.000000 5.092895 4.075449 5.176307 7.732309 7.547342 6.372470 7.983953 8.759036 8.425438 5.107118 9.061036 10.156252 9.045525 2.736134 2.183161 3.437354 1.096747 3.921303 2.167081 3.419223 7.441444 6.409099 7.421036 9.049516 7.951636 9.767278 8.763829 8.767558 8.786464 11.127161 10.058577 10.335600 8.918373 10.081869 8.390321 3.178736 2.490081 4.341087 0.000000 3.029059 4.854060 7.005184 7.693617 8.176367 6.622808 8.244223 7.868223 8.855057 6.159597 9.943803 10.761332 10.652467 4.737060 3.451276 2.181588 3.918376 1.093764 3.448093 2.179364 8.693550 6.063195 8.330416 9.294880 7.779833 8.958484 7.631559 7.417947 8.612284 11.793971 10.916606 10.421106 10.823452 11.684507 10.241175 5.195484 5.565194 2.511577 5.015008 0.000000 3.028928 5.827732 7.396026 9.548866 9.520798 8.179687 9.899458 10.328150 10.295405 7.094794 11.020286 11.972873 11.200122 4.712372 3.454226 3.923564 2.182402 3.449111 1.093536 2.180543 9.595852 7.967599 9.493058 10.999798 9.699767 11.404365 10.208403 10.177914 10.459007 13.010290 11.837792 11.992402 11.050203 12.273571 10.641308 5.164367 4.794480 5.017270 2.498326 4.350734 0.000000 C17H21BrO2 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 0 316.08469999999977 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41BrOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5629832 0.0683717 0.0674637 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= 13041 NPrTT= 65088 LenC2= 10992 LenP2D= 34109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 8.81D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -822.709577608494 -822.733796186542 -0.024218578048 -822.961542161703 -0.227745975160 -821.996166874148 0.965375287555 -823.027264195137 -1.031097320989 -823.118946050522 -0.091681855386 -823.120504031254 -0.001557980732 -823.120748205043 -0.000244173789 -823.120782268508 -0.000034063465 -823.120785831192 -0.000003562684 -823.120786149479 -0.000000318288 -823.120786181320 -0.000000031841 -823.120786186704 -0.000000005384 -823.120786187478 -0.000000000774 -823.120786187571 -0.000000000093 -823.120786187567 0.000000000004 -823.120786188 16 8.100473958106e+02 -4.706313940734e+03 1.674869858410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446920336. IVT= 199585 IEndB= 199585 NGot= 2818572288 MDV= 2378915223 LenX= 2378915223 LenY= 2378855733 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571631 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446733025. 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.39D+02 6.98D+00. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.02D+02 2.50D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.66D-01 1.18D-01. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.97D-04 2.63D-03. 73 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.97D-08 4.42D-05. 4 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.23D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.06D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.799 -6.388 165.652 11.496 -13.965 182.554 453.990 -3.730 269.964 39.990 -36.713 348.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2519.900S Sat Sep 2 05:43:06 2017 -18.80652 -18.75762 -10.02746 -9.96614 -9.96412 -9.93455 -9.93132 -9.92570 -9.92450 -9.92351 -9.92184 -9.91923 -9.91858 -9.91187 -9.89669 -9.89454 -9.88985 -9.88970 -9.88428 -1.00502 -0.92808 -0.80718 -0.80449 -0.75619 -0.73188 -0.70667 -0.69342 -0.67136 -0.64859 -0.62894 -0.62429 -0.61970 -0.58063 -0.56600 -0.53485 -0.50998 -0.48871 -0.48096 -0.46700 -0.44287 -0.43779 -0.42377 -0.41848 -0.41496 -0.40488 -0.40129 -0.39049 -0.38566 -0.38397 -0.38005 -0.37372 -0.35774 -0.35407 -0.34635 -0.34259 -0.33952 -0.33735 -0.32775 -0.32586 -0.32211 -0.32055 -0.31206 -0.30587 -0.28947 -0.28202 -0.27757 -0.25730 -0.25520 -0.24775 -0.24224 -0.22930 -0.21693 -0.19501 -0.05486 -0.05330 -0.05169 -0.04741 -0.00837 0.04361 0.04606 0.05504 0.05822 0.07897 0.08291 0.08356 0.09129 0.09290 0.09925 0.10310 0.10686 0.11430 0.12446 0.12687 0.13379 0.13843 0.14395 0.14603 0.15017 0.15370 0.15943 0.16695 0.17261 0.17634 0.17893 0.18285 0.18858 0.19146 0.19629 0.20301 0.20664 0.20839 0.21041 0.22004 0.22841 0.23229 0.23506 0.23898 0.24480 0.24692 0.25286 0.26577 0.27885 0.28426 0.28799 0.29287 0.29750 0.30152 0.32233 0.32436 0.32716 0.33159 0.33393 0.33565 0.34465 0.34785 0.35541 0.36270 0.36584 0.37168 0.37300 0.38220 0.39509 0.39860 0.39974 0.40400 0.40734 0.41266 0.41735 0.41910 0.42483 0.42662 0.43223 0.44181 0.44515 0.46000 0.46450 0.46854 0.48264 0.48905 0.50297 0.50633 0.52298 0.53022 0.53500 0.54488 0.55759 0.57079 0.60063 0.60693 0.61744 0.63193 0.64770 0.65799 0.67264 0.68499 0.72133 0.73408 0.74253 0.75038 0.75780 0.77484 0.84701 0.85522 0.86348 0.87032 0.88918 0.90621 0.91851 0.93134 0.94561 0.94864 0.96305 0.98066 0.98848 1.00553 1.01869 1.03922 1.04024 1.04315 1.05560 1.08407 1.08656 1.09875 1.11616 1.11683 1.13936 1.15033 1.16364 1.16914 1.17909 1.19094 1.19756 1.22287 1.28870 1.30922 1.32131 1.32612 1.37456 1.41638 1.43418 1.44008 1.67693 1.77880 7.44615 22.29349 22.35222 22.43987 22.49679 22.52700 22.55531 22.57659 22.60154 22.63346 22.63579 22.64242 22.65492 22.66861 22.67106 22.68552 22.76354 22.76894 41.50651 41.57122 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 Br O O 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 H H H 0.004358 -0.291366 -0.268189 0.312221 -0.267905 -0.402868 -0.747153 -0.736687 -0.262681 0.271765 0.359031 -0.790433 -0.793989 -0.380408 0.439343 -0.370423 -0.403791 -0.175418 -0.184026 -0.210440 0.259598 0.265990 0.262471 0.213696 0.208206 0.222654 0.213461 0.222197 0.196920 0.217738 0.218992 0.227827 0.222084 0.220991 0.235942 0.248018 0.236455 0.263461 0.240008 0.250271 0.252079 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 Br O O C C C C C C C C C C C C C C C C C 0.004358 -0.291366 -0.268189 0.312221 -0.008307 -0.136878 -0.062780 -0.078375 -0.065761 0.271765 0.359031 -0.125876 -0.114973 0.104065 0.439343 -0.106962 -0.163783 0.074853 0.068053 -0.210440 0.00000 1.06533547e+00 -1.01291340e-01 -2.55153114e-01 3.04799032e+02 -6.38808379e+00 1.65651805e+02 1.14963385e+01 -1.39650336e+01 1.82553679e+02 -3.6061 0.0006 0.0007 0.0008 3.5497 8.7742 16.1792 17.0776 28.7027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6506 17.0281 28.6544 33.1374 44.7740 78.3798 93.7987 102.2342 112.1855 135.9622 138.1674 165.1684 172.4473 184.4104 190.6865 213.9419 236.8859 255.0473 272.6692 283.1128 293.4959 317.3427 338.3320 357.8827 380.1921 405.0776 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