Gaussian 09 GINC-KIMIK2023 CBGUSER 000271818 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.9711999999998 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:34BrBrNNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6s9;s3;s4;s7;s8;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19127.inp" -scrdir="/scratch/" chk=000271818.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 000271818 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 79 79 14 14 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 78.9183361 78.9183361 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 7 8 5 7 11 6 8 12 9 19 20 10 21 22 13 23 14 24 10 25 26 15 27 16 28 17 29 18 30 17 31 18 32 33 34 2.0562 2.0558 1.4845 1.4362 1.3962 1.4844 1.4362 1.3962 1.5046 1.1204 1.1174 1.5047 1.1206 1.1174 1.4723 1.1141 1.4723 1.1141 1.335 1.0923 1.0924 1.366 1.0946 1.3659 1.0946 1.3553 1.0877 1.3553 1.0877 1.4399 1.0851 1.4399 1.0851 1.0905 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 3 9 9 19 4 4 4 10 10 21 1 1 1 3 3 13 2 2 2 4 4 14 5 5 10 6 6 9 3 3 15 4 4 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 9 19 20 19 20 20 10 21 22 21 22 22 3 13 23 13 23 23 4 14 24 14 24 24 10 25 25 9 26 26 15 27 27 16 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 118.8549 120.1475 120.9141 118.8791 120.1278 120.9155 111.6043 109.1284 109.5052 111.4614 109.7882 105.1423 111.7007 109.1414 109.4634 111.3135 109.8733 105.1308 98.9455 109.1982 102.2155 115.3881 114.1164 114.6598 98.936 109.2166 102.2288 115.3824 114.1166 114.6486 122.3692 115.3045 122.3213 122.3115 115.3918 122.292 121.0943 116.5133 122.3919 121.0923 116.5111 122.396 121.1737 116.056 122.6964 121.1771 116.0523 122.6967 119.8658 121.0919 119.0398 119.8651 121.0925 119.04 120.1893 121.6665 118.1255 120.1901 121.6662 118.1249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 5 5 5 11 11 11 5 5 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 3 3 19 19 20 20 4 4 21 21 22 22 1 1 3 3 23 23 2 2 4 4 24 24 5 5 25 25 3 3 27 27 4 4 28 28 7 7 29 29 8 8 30 30 11 11 31 31 12 12 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 19 20 9 19 20 1 13 23 1 13 23 15 27 15 27 10 21 22 10 21 22 2 14 24 2 14 24 16 28 16 28 10 25 10 25 10 25 9 26 9 26 9 26 17 29 17 29 17 29 18 30 18 30 18 30 6 26 6 26 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 -84.8397 38.7931 153.3863 91.8677 -144.4995 -29.9063 -80.1593 163.5341 27.6075 103.1594 -13.1472 -149.0737 -170.5811 9.1573 6.0575 -174.2041 -85.592 37.9274 152.4912 91.2331 -145.2475 -30.6836 -80.0534 163.6263 27.7238 103.1473 -13.173 -149.0755 -170.663 9.0538 6.0965 -174.1866 154.3862 -26.4076 32.0837 -148.7101 -84.0034 95.2028 158.4087 -22.3673 36.1265 -144.6494 -79.9109 99.3132 -98.1302 78.8244 12.2044 -170.841 147.8914 -35.154 -98.1211 78.8348 12.2104 -170.8337 147.8783 -35.1658 177.6038 -1.567 -1.547 179.2822 2.8769 -177.7025 -176.8458 2.5747 2.8471 -177.725 -176.8529 2.575 -4.0603 177.5422 179.1909 0.7935 -4.0588 177.5467 179.1912 0.7967 -3.8272 174.6262 176.7404 -4.8062 -3.8177 174.6329 176.7426 -4.8068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 9591 NPrTT= 47367 LenC2= 8380 LenP2D= 26921. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 2.15D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00633 0.00825 0.01012 0.01196 0.01457 0.01581 0.01631 0.01658 0.01700 0.01782 0.01811 0.01959 0.02031 0.02101 0.02129 0.02167 0.02200 0.02295 0.02301 0.02373 0.02742 0.02869 0.03303 0.03501 0.06019 0.06123 0.06483 0.06668 0.07561 0.09865 0.10014 0.10344 0.11481 0.12366 0.13402 0.13996 0.15295 0.15523 0.15936 0.15974 0.15991 0.15997 0.16000 0.16002 0.16004 0.16016 0.16038 0.16433 0.16840 0.18520 0.21633 0.21998 0.22009 0.22023 0.22278 0.23192 0.23491 0.23969 0.24874 0.27271 0.30845 0.31527 0.31695 0.31825 0.31833 0.31862 0.32223 0.33064 0.33500 0.34284 0.34294 0.34386 0.34527 0.34557 0.34742 0.34756 0.35011 0.35076 0.35114 0.35380 0.35454 0.35921 0.37299 0.37623 0.39579 0.41972 0.44446 0.44593 0.47406 0.50119 0.52047 0.52196 0.52717 0.56878 0.67456 RFO step: Lambda=-1.91868765D-06. 1 2 3 0.00193148 0.00000196 0.00000000 0.00000143 0.00000059 0.00000059 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 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 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 5.45652 5.45443 2.84232 2.61311 2.61369 2.84282 2.61256 2.61397 2.85110 2.09237 2.09062 2.85082 2.09225 2.09053 2.68349 2.06388 2.68380 2.06433 2.56204 2.07607 2.07616 2.62785 2.06481 2.62779 2.06477 2.64173 2.06312 2.64175 2.06311 2.70018 2.06436 2.70017 2.06437 2.06722 2.06721 2.07532 2.07242 2.11398 2.07594 2.07156 2.11407 1.95861 1.84801 1.87095 1.91596 1.94890 1.91826 1.95869 1.84769 1.87036 1.91643 1.94951 1.91794 1.73170 1.83382 1.36050 2.07836 2.06408 2.11279 1.73293 1.83053 1.36358 2.07834 2.06445 2.11224 2.13385 2.05003 2.09803 2.13322 2.05029 2.09840 2.10907 2.03082 2.14330 2.10898 2.03089 2.14331 2.09807 2.04914 2.13586 2.09800 2.04888 2.13619 2.08011 2.08287 2.12021 2.08012 2.08297 2.12010 2.08251 2.10396 2.09672 2.08251 2.10416 2.09651 -0.63551 1.45455 -2.78135 2.72456 -1.46857 0.57872 -1.05185 -3.02509 0.36550 1.86588 -0.10736 -2.99995 2.99618 -0.14819 0.07809 -3.06629 -0.63266 1.45780 -2.77891 2.72819 -1.46453 0.58194 -1.05510 -3.02516 0.36642 1.86170 -0.10836 -2.99996 2.99599 -0.14803 0.07863 -3.06539 2.14455 -0.94295 0.09459 -2.99292 -2.03738 1.15830 2.13642 -0.95104 0.08651 -3.00096 -2.04578 1.14993 -1.84236 1.28327 0.07493 -3.08262 2.96037 -0.19719 -1.84075 1.28436 0.07580 -3.08227 2.96035 -0.19772 -3.10532 -0.01930 -0.01926 3.06676 -0.01448 3.12548 3.13007 -0.01315 -0.01441 3.12506 3.12976 -0.01396 -0.01372 3.12711 -3.13853 0.00229 -0.01400 3.12661 -3.13827 0.00235 -0.01664 3.12571 3.12661 -0.01422 -0.01682 3.12575 3.12695 -0.01367 0.00007 0.00004 0.00001 -0.00036 -0.00008 0.00004 -0.00022 -0.00012 -0.00003 0.00007 -0.00006 0.00001 0.00008 -0.00004 -0.00022 0.00015 -0.00026 0.00005 0.00014 0.00000 -0.00005 0.00005 -0.00002 0.00004 -0.00001 0.00010 0.00001 0.00005 0.00001 -0.00017 0.00001 -0.00012 0.00001 0.00003 0.00003 -0.00014 0.00006 0.00008 -0.00021 0.00016 0.00005 0.00014 -0.00009 -0.00008 -0.00004 -0.00004 0.00010 0.00010 -0.00003 -0.00004 -0.00005 -0.00007 0.00010 0.00001 0.00003 0.00005 -0.00008 0.00013 -0.00007 -0.00010 0.00012 0.00004 -0.00007 0.00009 -0.00003 -0.00014 0.00011 0.00003 0.00003 0.00002 -0.00005 0.00005 -0.00006 0.00001 0.00006 -0.00007 0.00001 0.00012 -0.00015 0.00002 0.00013 -0.00012 -0.00002 -0.00013 0.00011 0.00001 -0.00011 0.00010 0.00002 -0.00005 0.00007 -0.00002 -0.00006 0.00005 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00003 -0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00003 -0.00005 0.00002 0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00003 0.00008 0.00008 0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00047 -0.00041 -0.00014 0.00002 0.00003 -0.00018 0.00011 0.00007 0.00018 -0.00002 -0.00002 0.00021 0.00001 -0.00003 -0.00004 0.00010 0.00000 0.00019 0.00009 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-0.00094 -0.00200 -0.00180 0.00147 0.00202 0.00202 0.00256 0.00127 0.00182 0.00248 0.00202 0.00162 0.00117 -0.00001 -0.00046 0.00230 0.00220 0.00086 0.00076 -0.00049 -0.00059 0.00026 -0.00028 0.00007 -0.00047 0.00037 -0.00148 0.00099 -0.00086 0.00022 -0.00114 0.00128 -0.00007 -0.00068 -0.00035 -0.00019 0.00014 -0.00022 -0.00004 -0.00011 0.00007 -0.00032 -0.00065 0.00157 0.00125 -0.00033 -0.00050 0.00106 0.00088 5.45868 5.45634 2.84223 2.61235 2.61351 2.84268 2.61215 2.61372 2.85103 2.09258 2.09050 2.85089 2.09251 2.09046 2.68295 2.06443 2.68319 2.06465 2.56226 2.07605 2.07601 2.62797 2.06476 2.62789 2.06475 2.64190 2.06316 2.64182 2.06315 2.69984 2.06437 2.69992 2.06438 2.06730 2.06730 2.07497 2.07243 2.11416 2.07523 2.07201 2.11420 1.95901 1.84730 1.87065 1.91569 1.94898 1.91904 1.95882 1.84739 1.87032 1.91603 1.94917 1.91892 1.73113 1.83387 1.36269 2.07799 2.06471 2.11216 1.73134 1.83161 1.36547 2.07792 2.06491 2.11188 2.13328 2.05061 2.09802 2.13306 2.05069 2.09814 2.10925 2.03044 2.14348 2.10922 2.03048 2.14348 2.09849 2.04848 2.13609 2.09852 2.04838 2.13616 2.07973 2.08334 2.12010 2.07974 2.08339 2.12005 2.08235 2.10431 2.09653 2.08234 2.10437 2.09647 -0.63415 1.45535 -2.78014 2.72676 -1.46693 0.58077 -1.05304 -3.02580 0.36656 1.86381 -0.10895 -2.99978 2.99588 -0.14907 0.07871 -3.06624 -0.63250 1.45737 -2.77838 2.72896 -1.46436 0.58308 -1.05543 -3.02556 0.36746 1.86080 -0.10933 -2.99950 2.99573 -0.14928 0.07910 -3.06591 2.14261 -0.94470 0.09346 -2.99385 -2.03938 1.15650 2.13790 -0.94902 0.08853 -2.99839 -2.04451 1.15175 -1.83988 1.28530 0.07655 -3.08146 2.96036 -0.19765 -1.83845 1.28656 0.07666 -3.08151 2.95986 -0.19831 -3.10506 -0.01959 -0.01919 3.06629 -0.01411 3.12400 3.13107 -0.01401 -0.01420 3.12392 3.13104 -0.01403 -0.01439 3.12676 -3.13872 0.00243 -0.01422 3.12657 -3.13838 0.00241 -0.01696 3.12507 3.12819 -0.01297 -0.01714 3.12525 3.12800 -0.01279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000073 0.007502 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.580062e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 7 8 5 7 11 6 8 12 9 19 20 10 21 22 13 23 14 24 10 25 26 15 27 16 28 17 29 18 30 17 31 18 32 33 34 2.8875 2.8864 1.5041 1.3828 1.3831 1.5044 1.3825 1.3833 1.5087 1.1072 1.1063 1.5086 1.1072 1.1063 1.42 1.0922 1.4202 1.0924 1.3558 1.0986 1.0987 1.3906 1.0926 1.3906 1.0926 1.3979 1.0918 1.398 1.0918 1.4289 1.0924 1.4289 1.0924 1.0939 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 7 6 6 8 3 3 3 9 9 19 4 4 4 10 10 21 1 1 1 3 3 13 2 2 2 4 4 14 5 5 10 6 6 9 3 3 15 4 4 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 9 19 20 19 20 20 10 21 22 21 22 22 3 13 23 13 23 23 4 14 24 14 24 24 10 25 25 9 26 26 15 27 27 16 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 118.9073 118.741 121.1224 118.9429 118.6915 121.1273 112.2204 105.883 107.1975 109.7765 111.6639 109.9082 112.2245 105.8646 107.1638 109.8033 111.6988 109.8896 99.219 105.07 77.9511 119.0814 118.2631 121.0541 99.2896 104.8815 78.1274 119.0803 118.2841 121.0222 122.2608 117.4582 120.2082 122.2244 117.473 120.2296 120.8407 116.3572 122.802 120.8355 116.3617 122.8026 120.2107 117.4068 122.3759 120.2064 117.3921 122.3944 119.1813 119.3399 121.4788 119.1823 119.3451 121.4725 119.3189 120.5481 120.1329 119.3189 120.5596 120.1215 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 7 11 11 11 5 5 5 11 11 11 5 5 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 3 3 19 19 20 20 4 4 21 21 22 22 1 1 3 3 23 23 2 2 4 4 24 24 5 5 25 25 3 3 27 27 4 4 28 28 7 7 29 29 8 8 30 30 11 11 31 31 12 12 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 19 20 9 19 20 1 13 23 1 13 23 15 27 15 27 10 21 22 10 21 22 2 14 24 2 14 24 16 28 16 28 10 25 10 25 10 25 9 26 9 26 9 26 17 29 17 29 17 29 18 30 18 30 18 30 6 26 6 26 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 -36.4121 83.3393 -159.3598 156.1059 -84.1427 33.1582 -60.2664 -173.3248 20.9417 106.9072 -6.1512 -171.8847 171.6685 -8.4907 4.4741 -175.6852 -36.249 83.5258 -159.2199 156.3139 -83.9113 33.343 -60.453 -173.3291 20.9942 106.6677 -6.2084 -171.885 171.6573 -8.4813 4.505 -175.6337 122.8739 -54.0273 5.4197 -171.4816 -116.7332 66.3655 122.4081 -54.4908 4.9568 -171.9421 -117.2148 65.8862 -105.5594 73.526 4.2932 -176.6213 169.6165 -11.298 -105.4671 73.5885 4.3431 -176.6012 169.6158 -11.3285 -177.9215 -1.106 -1.1034 175.7122 -0.8298 179.077 179.34 -0.7532 -0.8259 179.0525 179.3219 -0.7997 -0.7859 179.1701 -179.8246 0.1314 -0.8024 179.1415 -179.8094 0.1345 -0.9536 179.0902 179.1416 -0.8146 -0.9635 179.0923 179.1608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 355.9711999999998 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:34BrBrNNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6s9;s3;s4;s7;s8;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.917131 0.000000 2.684977 7.495759 0.000000 7.467700 2.684451 6.056736 0.000000 3.320550 6.767723 1.484505 4.937140 0.000000 6.731736 3.318851 4.926947 1.484367 3.890153 0.000000 2.056224 7.525232 1.436193 6.414061 2.514799 5.462373 0.000000 7.519751 2.055813 6.440601 1.436196 5.502283 2.514996 6.480253 0.000000 4.547995 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9711999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,10,7,11,8,12,5,6,3,4;1;2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:34Br0Br0NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6s9;s3;s4;s7;s8;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.941128 0.000000 3.395431 4.653529 0.000000 4.656669 3.395689 5.530301 0.000000 3.571021 4.843526 1.504093 4.840376 0.000000 4.846360 3.575847 4.842146 1.504357 3.912181 0.000000 2.887468 3.705043 1.382797 5.071043 2.487006 4.716583 0.000000 3.707695 2.886361 5.069682 1.382505 4.712525 2.487444 4.336995 0.000000 3.909816 3.803409 2.500987 3.579086 1.508738 2.509026 2.866942 3.696250 0.000000 3.805672 3.913456 3.582312 2.501141 2.509599 1.508587 3.701742 2.866780 1.355772 0.000000 4.247738 5.890581 1.383105 6.903469 2.485141 6.174058 2.408771 6.419518 3.744960 4.862379 0.000000 5.894925 4.245282 6.903241 1.383254 6.173022 2.484862 6.420017 2.408705 4.859665 3.745480 8.278043 0.000000 3.533574 4.315079 2.416089 6.209583 3.789476 6.017890 1.420039 5.294180 4.269269 5.093767 2.791506 7.508658 0.000000 4.318291 3.528967 6.207450 2.415971 6.013552 3.789965 5.292475 1.420208 5.088065 4.269487 7.507809 2.791511 6.001737 0.000000 4.699760 6.319598 2.412211 7.781208 3.772115 7.217057 2.812273 7.107706 4.898179 5.983245 1.390601 9.152148 2.439705 8.032978 0.000000 6.324385 4.694418 7.780017 2.412252 7.215092 3.771956 7.106716 2.812272 5.979426 4.898762 9.151599 1.390569 8.032446 2.439705 9.894544 0.000000 4.393330 5.628803 2.797034 7.477906 4.292313 7.150116 2.443057 6.618654 5.112933 6.082593 2.431681 8.807874 1.397945 7.359445 1.428876 9.386365 0.000000 5.633124 4.387017 7.475925 2.796986 7.146762 4.292492 6.616708 2.443158 6.077543 5.113406 8.806998 2.431660 7.358495 1.397953 9.386398 1.428868 8.727635 0.000000 2.979369 5.378549 2.097573 4.862524 1.107235 4.116690 2.903233 4.666537 2.152374 2.611190 2.907387 6.183085 4.141567 5.888941 4.118541 7.158072 4.630841 7.029285 0.000000 4.596213 5.675135 2.114283 5.671285 1.106310 4.552938 3.350342 5.703969 2.175447 3.225830 2.583217 6.945403 4.521941 7.044855 3.965724 8.078332 4.772181 8.123432 1.812212 0.000000 5.382489 2.987331 4.863938 2.097508 4.116381 1.107170 4.671149 2.904867 2.610472 2.152535 6.182906 2.904968 5.893719 4.142825 7.158847 4.116595 7.032178 4.630503 4.581482 4.683669 0.000000 5.677389 4.601454 5.674750 2.114031 4.555463 1.106259 5.708996 3.349843 3.228432 2.175709 6.948197 2.582881 7.049889 4.521426 8.081713 3.965244 8.127769 4.771620 4.686468 5.027969 1.811911 0.000000 2.865952 2.716897 2.129600 4.072913 2.682245 3.835782 1.092160 3.336885 2.460138 3.056974 3.379322 5.393698 2.193032 4.330630 3.893914 6.063268 3.431852 5.612984 3.101790 3.658063 3.755753 4.888171 0.000000 2.717771 2.868277 4.072410 2.129761 3.831253 2.683458 3.338582 1.092395 3.051675 2.460176 5.394220 3.379647 4.334633 2.193043 6.065810 3.894134 5.616996 3.431959 3.749268 4.883046 3.105470 3.658038 2.420215 0.000000 4.691613 3.348567 2.823487 3.848926 2.238703 2.732657 3.046655 4.017266 1.098607 2.131638 4.004578 5.032667 4.316495 5.370326 5.044934 6.151402 5.172692 6.299241 3.123588 2.660487 2.362410 3.482544 2.571765 3.507079 0.000000 3.355910 4.698034 3.855106 2.826993 2.733894 2.238778 4.026642 3.051498 2.131907 1.098658 5.038882 4.008539 5.380808 4.322300 6.159745 5.050122 6.309366 5.178657 2.364183 3.478882 3.124210 2.658184 3.515212 2.576170 3.108011 0.000000 4.902982 6.688981 2.109205 7.386148 2.619031 6.501663 3.367901 7.059419 4.014646 5.127917 1.092649 8.742764 3.882391 8.230176 2.184932 9.714612 3.445194 9.484168 2.979219 2.282518 6.562935 7.141243 4.234859 6.060484 4.336448 5.244710 0.000000 6.693457 4.901238 7.386490 2.109373 6.501836 2.618354 7.060489 3.367773 5.126534 4.015209 8.742965 1.092632 8.231172 3.882372 9.715057 2.184894 9.484913 3.445158 6.564844 7.139385 2.975154 2.282462 6.060921 4.235198 5.240604 4.339260 9.105301 0.000000 3.785133 4.017510 3.386837 6.208588 4.638344 6.247985 2.153067 5.152256 4.866890 5.527077 3.882210 7.418478 1.091756 5.631840 3.448782 7.770574 2.186474 6.964215 4.949967 5.458765 6.079044 7.329267 2.493253 4.305479 4.843864 5.835419 4.972065 8.225948 0.000000 4.019508 3.780073 6.205427 3.386565 6.242295 4.638764 5.149298 2.153049 5.520456 4.866747 7.416981 3.882197 5.631136 1.091751 7.770791 3.448889 6.964905 2.186668 6.072262 7.323293 4.951788 5.458088 4.299872 2.492810 5.823873 4.849502 8.224337 4.972023 5.133414 0.000000 5.618054 7.381635 3.394309 8.843518 4.630578 8.232403 3.904167 8.186935 5.850981 6.960544 2.148448 10.218114 3.439118 9.107456 1.092412 10.976252 2.205725 10.466258 4.930543 4.640077 8.175841 9.058272 4.985365 7.137338 5.992533 7.098609 2.518058 10.759153 4.372831 8.821299 0.000000 7.386753 5.612197 8.842364 3.394420 8.230920 4.630340 8.185757 3.904173 6.957158 5.851686 10.217525 2.148479 9.106424 3.439085 10.975967 1.092416 10.465717 2.205656 8.175911 9.055321 4.927972 4.639694 7.134696 4.985591 7.090714 5.997577 10.758828 2.518119 8.820383 4.372937 12.058030 0.000000 5.170865 6.312025 3.890796 8.375638 5.385896 8.138025 3.438933 7.431938 6.178186 7.123182 3.423569 9.675464 2.169203 8.041019 2.192652 10.161528 1.093926 9.407380 5.693981 5.845133 7.985865 9.142295 4.345616 6.461209 6.189500 7.341671 4.359549 10.398098 2.538629 7.538243 2.548551 11.232312 0.000000 6.316644 5.163366 8.373320 3.890743 8.134454 5.386063 7.429308 3.439128 7.117898 6.178761 9.674455 3.423461 8.039329 2.169327 10.161397 2.192518 9.406947 1.093921 7.982793 9.137880 5.693588 5.844500 6.456346 4.345780 7.330904 6.195875 10.397411 4.359397 7.536497 2.539120 11.232850 2.548248 10.005085 0.000000 0.3812368 0.1702198 0.1543205 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= 204 204 205 205 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9591 NPrTT= 47367 LenC2= 8647 LenP2D= 28126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 1.56D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -678.118925913100 -678.136442914017 -0.017517000916 -678.324361303572 -0.187918389555 -678.349405517394 -0.025044213822 -678.373259757650 -0.023854240256 -678.375782876954 -0.002523119304 -678.375896844114 -0.000113967159 -678.375916930372 -0.000020086258 -678.375921469728 -0.000004539356 -678.375921566581 -0.000000096853 -678.375921585257 -0.000000018676 -678.375921585970 -0.000000000713 -678.375921586304 -0.000000000334 -678.375921586307 -0.000000000003 -678.375921586 14 6.577226842068e+02 -3.842868688101e+03 1.367290156329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754169. IVT= 158574 IEndB= 158574 NGot= 939524096 MDV= 674739008 LenX= 674739008 LenY= 674692771 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.86151609e-03 1.58399293e+00 -9.97687924e-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 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013504953 -0.021903507 -0.046474887 0.013959407 -0.020738238 0.047023324 0.010216432 0.014213209 0.027154758 -0.010702179 0.013438100 -0.027311141 -0.007583337 0.001546624 -0.010718511 0.008123475 0.001518563 0.010835127 0.011003220 0.010168817 0.012305222 -0.011250013 0.009778173 -0.012553940 -0.015122933 -0.002253260 -0.002971935 0.014726935 -0.002753952 0.002463427 0.013088255 -0.000211692 -0.011135736 -0.013137543 -0.000161962 0.011171526 0.015025207 -0.013816129 -0.002993324 -0.014771391 -0.014054065 0.003282994 -0.014585346 -0.001849314 0.007331290 0.014629607 -0.001778207 -0.007315916 -0.010959526 0.012200145 0.007899989 0.010764430 0.012234715 -0.008197101 -0.003188008 0.003087644 0.007701749 -0.004067536 -0.005691235 0.003249787 0.003536494 0.003055212 -0.007626587 0.003909285 -0.005776402 -0.003138208 -0.006949086 0.007280151 -0.001787754 0.006838852 0.007377248 0.001630371 0.001024793 0.000578874 0.005058222 -0.001081649 0.000267887 -0.004945359 0.001248299 -0.001165870 -0.001723741 -0.001212780 -0.001169754 0.001737035 -0.000498290 -0.004007554 0.001304631 0.000572434 -0.004029408 -0.001210496 -0.001185370 0.005613592 0.001728623 0.001081864 0.005596030 -0.001844687 -0.001671324 -0.003301066 0.001038109 0.001722277 -0.003293368 -0.000966861 0.047023324 0.011144768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -678.439816036243 -678.440166674698 -0.000350638455 -678.440144321816 0.000022352882 -678.440171895755 -0.000027573939 -678.440172255423 -0.000000359669 -678.440172524633 -0.000000269210 -678.440172532458 -0.000000007825 -678.440172532866 -0.000000000408 -678.440172532982 -0.000000000116 -678.440172532998 -0.000000000016 -678.440172532994 0.000000000004 -678.440172533 11 6.572973214327e+02 -3.926202436733e+03 1.408664361224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754169. IVT= 158574 IEndB= 158574 NGot= 939524096 MDV= 674739008 LenX= 674739008 LenY= 674692771 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.106109 -14.106025 -9.986568 -9.986473 -9.978344 -9.978337 -9.973007 -9.972955 -9.949046 -9.948943 -9.947727 -9.947665 -9.938958 -9.938916 -9.937412 -9.936885 -0.945896 -0.945458 -0.790471 -0.782973 -0.751367 -0.738448 -0.737644 -0.703231 -0.651839 -0.623318 -0.619027 -0.608905 -0.607684 -0.601285 -0.585838 -0.535431 -0.519364 -0.512149 -0.481788 -0.478283 -0.464029 -0.463596 -0.459197 -0.442594 -0.439222 -0.432410 -0.424948 -0.423411 -0.410969 -0.390070 -0.371910 -0.362440 -0.358546 -0.353651 -0.352553 -0.351806 -0.340095 -0.292899 -0.291084 -0.275897 -0.274956 -0.261180 -0.176471 -0.174213 -0.170843 -0.170105 -0.169214 -0.169103 -0.106096 -0.104891 -0.075370 -0.075253 -0.066413 0.039112 0.039370 0.048517 0.049542 0.056747 0.061047 0.064957 0.068316 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1.288295 1.329055 1.340875 1.374080 1.392722 1.432887 1.488250 1.495423 5.537455 5.948986 22.284770 22.308292 22.412966 22.450792 22.454826 22.527621 22.533800 22.547767 22.578264 22.607310 22.613958 22.687796 22.694823 22.711939 31.437819 31.438570 22.045438 22.045434 15.955553 15.955555 15.955967 15.956163 15.956949 15.956968 15.955898 15.955901 15.955154 15.955154 15.954595 15.954607 15.953898 15.956365 1.891157 1.896315 1.514443 1.559711 1.632877 1.682914 1.684229 1.618243 1.622215 1.559831 1.556815 0.646692 0.629138 1.501770 1.494839 1.323923 1.079580 1.124315 1.388992 1.430618 1.101355 1.448648 1.434063 1.254951 1.236529 1.231926 1.234082 1.229407 1.273636 1.265364 1.334461 1.143930 1.343708 1.372247 1.418081 1.432298 1.225306 1.306015 1.326890 1.134406 1.147069 1.213967 0.723173 0.722244 0.645319 0.737020 0.703061 0.701287 1.573404 1.578544 1.435856 1.429175 1.535331 1.348637 1.260994 0.784891 1.200195 0.954978 0.981145 0.892104 0.850434 0.603230 1.427710 1.080020 1.238988 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2.802737 2.904630 3.631413 3.566756 2.950278 3.092307 57.401276 57.400998 57.399790 57.403634 57.401434 57.398669 57.398571 57.403051 57.386067 57.395734 57.395418 57.389428 57.385158 57.390463 80.072127 80.070410 6.572973214327D+02 PT8422S 2018-03-15T11:23:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br Br N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.117558 -0.116920 -0.062875 -0.064819 -0.426464 -0.424118 -0.533179 -0.535600 -0.154310 -0.158837 -0.140011 -0.140623 -0.134642 -0.134201 -0.258465 -0.257752 -0.174631 -0.174939 0.248472 0.232268 0.250198 0.233473 0.309897 0.309899 0.259721 0.259895 0.242846 0.243080 0.239452 0.239520 0.232172 0.232226 0.238393 0.238433 0.00000 -9.97834 -9.97301 -9.97296 -9.94905 -9.94894 -9.94773 -9.94767 -9.93896 -9.93892 -9.93741 -9.93689 -0.94590 -0.94546 -0.79047 -0.78297 -0.75137 -0.73845 -0.73764 -0.70323 -0.65184 -0.62332 -0.61903 -0.60891 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.10611 -14.10602 -9.98657 -9.98647 -9.97834 -9.97834 -9.97301 -9.97296 -9.94905 -9.94894 -9.94773 -9.94767 -9.93896 -9.93892 -9.93741 -9.93689 -0.94590 -0.94546 -0.79047 -0.78297 -0.75137 -0.73845 -0.73764 -0.70323 -0.65184 -0.62332 -0.61903 -0.60891 -0.60768 -0.60128 -0.58584 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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 H 1S|2S|20 H 1S|2S|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 1.20823 0.78287 1.23952 1.24613 1.16608 0.63329 0.63629 0.53716 0.07051 0.07281 0.05605 1.20824 0.78288 1.23953 1.24590 1.16618 0.63315 0.63614 0.53740 0.07050 0.07268 0.05614 1.15926 0.83098 0.84187 0.68119 0.99702 1.00379 1.06610 0.04330 0.09024 0.34949 1.15926 0.83098 0.84187 0.68122 0.99690 1.00393 1.06606 0.04270 0.09115 0.34911 1.17431 0.81414 0.73791 0.68201 0.88076 0.81371 0.95229 0.09369 0.11265 0.18483 1.17431 0.81414 0.73793 0.68195 0.88167 0.81336 0.95163 0.09415 0.11244 0.18455 1.17455 0.81398 0.78400 0.48914 0.99908 0.82685 0.70600 0.12220 -0.03719 0.23192 1.17455 0.81398 0.78393 0.48958 0.99839 0.82717 0.70634 0.12218 -0.03663 0.23147 1.17444 0.81403 0.75754 0.50148 0.89134 0.75080 0.94482 -0.00715 0.24467 0.12398 1.17444 0.81403 0.75739 0.50197 0.89129 0.75124 0.94472 -0.00684 0.24439 0.12404 1.17439 0.81421 0.76898 0.44238 0.82471 0.97293 0.79311 0.02959 0.11384 0.19360 1.17439 0.81422 0.76896 0.44243 0.82460 0.97253 0.79361 0.02972 0.11375 0.19355 1.17439 0.81410 0.76175 0.54205 0.92381 0.93912 0.74916 -0.05326 0.14477 0.19010 1.17439 0.81410 0.76178 0.54188 0.92418 0.93826 0.74946 -0.05283 0.14418 0.19019 1.17436 0.81419 0.75321 0.53306 0.95018 0.89562 0.77957 0.14677 -0.04329 0.21815 1.17436 0.81419 0.75323 0.53304 0.95036 0.89527 0.77971 0.14673 -0.04272 0.21744 1.17445 0.81415 0.76448 0.50881 0.93176 0.92309 0.73753 0.00884 0.08653 0.21445 1.17445 0.81415 0.76447 0.50874 0.93174 0.92274 0.73796 0.00794 0.08787 0.21403 0.50117 0.20125 0.51079 0.27342 0.50134 0.20120 0.51085 0.27332 0.49559 0.15965 0.49550 0.16013 0.50961 0.19576 0.50962 0.19622 0.51351 0.23699 0.51352 0.23701 0.50785 0.22486 0.50786 0.22481 0.51152 0.24575 0.51153 0.24579 0.51275 0.23435 0.51276 0.23439 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 Br Br N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.648931 -0.648743 -0.063239 -0.063179 -0.446296 -0.446132 -0.110522 -0.110958 -0.195946 -0.196675 -0.127748 -0.127753 -0.185997 -0.185597 -0.221831 -0.221602 -0.164088 -0.164075 0.297578 0.215788 0.297457 0.215836 0.344756 0.344365 0.294632 0.294157 0.249501 0.249467 0.267289 0.267324 0.242725 0.242683 0.252897 0.252857 0.00000 6.15240742e-03 2.71976013e+00 1.42167413e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0156 6.9129 0.0361 6.9131 -69.3820 -115.7893 -158.4518 -0.0126 -27.1474 0.1312 45.1590 -1.2482 -43.9108 -0.0126 -27.1474 0.1312 0.3034 97.7868 1.0206 -0.1389 33.7586 0.7444 0.4341 70.5052 -0.2069 46.1964 -4634.2443 -1397.8806 -1575.1695 2.1841 -49.1980 3.0480 0.7325 194.5872 -0.0380 -1046.5958 -1391.0807 -507.1336 0.7757 -12.3511 1.0196 0 -678.4401725 4.405E-9 1.039E-4 33.5746208,-0.9280275,-32.6465933,-0.009387,-20.1834175,0.0975242 C01 [X(C14H16Br2N2)] 0.0061524 2.7197601 0.0142167 @ -0.000008355 -0.000008797 -0.000071901 0.000012970 0.000043084 0.000056809 -0.000158287 -0.000268412 0.000167707 0.000295576 -0.000088520 -0.000099682 0.000105868 0.000164947 -0.000036808 -0.000013870 0.000066402 0.000052419 -0.000186112 0.000185170 -0.000253953 0.000045350 -0.000050097 0.000123842 -0.000172874 0.000006166 0.000149558 0.000100745 0.000042645 -0.000163743 0.000151199 -0.000071165 -0.000040570 -0.000174743 -0.000147199 0.000038791 0.000060068 0.000319356 0.000044605 -0.000037307 0.000383025 -0.000011569 -0.000070226 -0.000117253 -0.000068380 0.000066981 -0.000071003 0.000046443 -0.000095070 0.000084044 -0.000014696 0.000050458 0.000044736 -0.000016886 0.000036799 -0.000130834 -0.000059396 0.000019296 -0.000092133 0.000097886 -0.000077427 -0.000118049 0.000065846 -0.000057845 -0.000042350 -0.000101352 0.000139208 -0.000070463 0.000139912 -0.000046919 -0.000040130 -0.000093660 0.000038547 0.000017422 0.000000632 -0.000029157 -0.000029314 0.000051571 0.000036049 0.000002062 0.000021618 -0.000043085 0.000018882 -0.000039422 0.000080924 0.000029313 -0.000000764 -0.000050258 0.000013874 -0.000001730 -0.000004858 -0.000029363 0.000078730 0.000005475 -0.000026199 -0.000052995 -0.000052212 -0.000002996 -0.000002736 0.000033093 -0.000016852 -0.000006128 355.9711999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,10,7,11,8,12,5,6,3,4;1;2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:34Br0Br0NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6s9;s3;s4;s7;s8;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271818 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16Br2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.9711999999998 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,10,7,11,8,12,5,6,3,4;1;2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:34Br0Br0NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6s9;s3;s4;s7;s8;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20339.inp" -scrdir="/scratch/" chk=000271818-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 000271818 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 79 79 14 14 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 78.9183361 78.9183361 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000389 0.000104 0.022769 0.007994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.665445e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.8005716228 214 486 214 64 64 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 34 34 34 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 0 355.9711999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,10,7,11,8,12,5,6,3,4;1;2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:34Br0Br0NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6s9;s3;s4;s7;s8;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.941128 0.000000 3.395431 4.653529 0.000000 4.656669 3.395689 5.530301 0.000000 3.571020 4.843525 1.504093 4.840376 0.000000 4.846360 3.575847 4.842146 1.504357 3.912181 0.000000 2.887468 3.705043 1.382797 5.071043 2.487006 4.716582 0.000000 3.707696 2.886361 5.069682 1.382505 4.712525 2.487444 4.336994 0.000000 3.909816 3.803409 2.500987 3.579086 1.508738 2.509026 2.866941 3.696250 0.000000 3.805671 3.913456 3.582312 2.501141 2.509598 1.508587 3.701741 2.866779 1.355773 0.000000 4.247738 5.890582 1.383105 6.903469 2.485140 6.174058 2.408772 6.419518 3.744960 4.862379 0.000000 5.894925 4.245282 6.903241 1.383254 6.173022 2.484862 6.420017 2.408705 4.859666 3.745480 8.278043 0.000000 3.533574 4.315080 2.416089 6.209583 3.789476 6.017890 1.420040 5.294180 4.269269 5.093767 2.791507 7.508658 0.000000 4.318291 3.528966 6.207450 2.415971 6.013551 3.789966 5.292474 1.420208 5.088065 4.269487 7.507809 2.791511 6.001737 0.000000 4.699760 6.319598 2.412211 7.781207 3.772114 7.217056 2.812273 7.107705 4.898178 5.983244 1.390600 9.152147 2.439705 8.032978 0.000000 6.324385 4.694418 7.780017 2.412252 7.215092 3.771957 7.106716 2.812272 5.979426 4.898762 9.151599 1.390569 8.032446 2.439705 9.894543 0.000000 4.393331 5.628804 2.797034 7.477906 4.292313 7.150117 2.443058 6.618654 5.112933 6.082593 2.431681 8.807875 1.397945 7.359445 1.428876 9.386365 0.000000 5.633124 4.387015 7.475925 2.796986 7.146761 4.292492 6.616707 2.443158 6.077543 5.113406 8.806998 2.431659 7.358495 1.397953 9.386397 1.428868 8.727634 0.000000 2.979368 5.378549 2.097573 4.862524 1.107236 4.116691 2.903233 4.666537 2.152374 2.611190 2.907387 6.183085 4.141567 5.888941 4.118540 7.158072 4.630841 7.029285 0.000000 4.596213 5.675135 2.114284 5.671285 1.106310 4.552937 3.350342 5.703969 2.175447 3.225830 2.583217 6.945403 4.521941 7.044855 3.965723 8.078332 4.772181 8.123432 1.812212 0.000000 5.382489 2.987331 4.863937 2.097509 4.116380 1.107171 4.671149 2.904867 2.610472 2.152535 6.182906 2.904968 5.893720 4.142825 7.158846 4.116596 7.032178 4.630503 4.581483 4.683669 0.000000 5.677389 4.601454 5.674750 2.114031 4.555463 1.106259 5.708995 3.349843 3.228432 2.175709 6.948197 2.582881 7.049889 4.521427 8.081712 3.965245 8.127769 4.771620 4.686468 5.027969 1.811911 0.000000 2.865953 2.716896 2.129600 4.072913 2.682245 3.835782 1.092160 3.336884 2.460138 3.056974 3.379323 5.393698 2.193033 4.330629 3.893914 6.063267 3.431853 5.612983 3.101790 3.658063 3.755753 4.888171 0.000000 2.717771 2.868277 4.072410 2.129762 3.831253 2.683458 3.338582 1.092395 3.051676 2.460176 5.394221 3.379647 4.334633 2.193042 6.065810 3.894134 5.616997 3.431958 3.749269 4.883047 3.105471 3.658039 2.420215 0.000000 4.691613 3.348567 2.823486 3.848926 2.238702 2.732657 3.046654 4.017266 1.098607 2.131639 4.004578 5.032667 4.316495 5.370326 5.044933 6.151402 5.172692 6.299240 3.123588 2.660487 2.362410 3.482544 2.571765 3.507080 0.000000 3.355910 4.698034 3.855107 2.826993 2.733894 2.238778 4.026642 3.051498 2.131908 1.098658 5.038882 4.008539 5.380808 4.322300 6.159744 5.050122 6.309366 5.178657 2.364183 3.478882 3.124210 2.658184 3.515212 2.576171 3.108011 0.000000 4.902981 6.688981 2.109204 7.386147 2.619031 6.501662 3.367901 7.059418 4.014646 5.127916 1.092649 8.742764 3.882391 8.230175 2.184931 9.714611 3.445194 9.484167 2.979219 2.282518 6.562934 7.141243 4.234859 6.060484 4.336448 5.244709 0.000000 6.693457 4.901238 7.386490 2.109374 6.501837 2.618355 7.060489 3.367773 5.126535 4.015210 8.742966 1.092632 8.231173 3.882373 9.715057 2.184894 9.484913 3.445157 6.564845 7.139385 2.975155 2.282463 6.060921 4.235199 5.240605 4.339261 9.105301 0.000000 3.785134 4.017510 3.386837 6.208588 4.638343 6.247984 2.153067 5.152256 4.866890 5.527076 3.882210 7.418478 1.091755 5.631840 3.448781 7.770574 2.186474 6.964215 4.949967 5.458765 6.079044 7.329267 2.493253 4.305479 4.843864 5.835419 4.972065 8.225949 0.000000 4.019508 3.780073 6.205427 3.386564 6.242294 4.638764 5.149297 2.153049 5.520456 4.866747 7.416981 3.882197 5.631136 1.091750 7.770791 3.448889 6.964906 2.186668 6.072261 7.323292 4.951788 5.458087 4.299871 2.492809 5.823873 4.849501 8.224336 4.972023 5.133414 0.000000 5.618054 7.381635 3.394309 8.843518 4.630578 8.232403 3.904168 8.186935 5.850981 6.960544 2.148448 10.218114 3.439119 9.107456 1.092413 10.976252 2.205725 10.466257 4.930543 4.640077 8.175841 9.058272 4.985366 7.137339 5.992533 7.098609 2.518058 10.759154 4.372831 8.821299 0.000000 7.386754 5.612196 8.842364 3.394421 8.230920 4.630341 8.185756 3.904174 6.957159 5.851687 10.217526 2.148479 9.106425 3.439086 10.975966 1.092417 10.465718 2.205656 8.175912 9.055322 4.927973 4.639694 7.134696 4.985592 7.090714 5.997578 10.758827 2.518118 8.820383 4.372937 12.058030 0.000000 5.170865 6.312026 3.890796 8.375638 5.385896 8.138025 3.438933 7.431938 6.178186 7.123182 3.423570 9.675464 2.169203 8.041019 2.192653 10.161528 1.093926 9.407380 5.693981 5.845133 7.985866 9.142295 4.345617 6.461209 6.189500 7.341671 4.359549 10.398099 2.538629 7.538243 2.548551 11.232312 0.000000 6.316644 5.163365 8.373320 3.890743 8.134454 5.386064 7.429307 3.439128 7.117899 6.178761 9.674455 3.423461 8.039329 2.169327 10.161396 2.192518 9.406947 1.093922 7.982793 9.137880 5.693589 5.844500 6.456345 4.345780 7.330904 6.195875 10.397410 4.359397 7.536497 2.539120 11.232850 2.548249 10.005085 0.000000 C14H16Br2N2 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 0 355.9711999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,10,7,11,8,12,5,6,3,4;1;2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:34Br0Br0NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6s9;s3;s4;s7;s8;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3812368 0.1702198 0.1543205 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= 9591 NPrTT= 47367 LenC2= 8647 LenP2D= 28126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 1.56D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -678.217988545470 -678.268338963766 -0.050350418296 -678.332909171484 -0.064570207718 -677.175486356146 1.157422815339 -678.371674865335 -1.196188509190 -678.423271063991 -0.051596198655 -678.439307873190 -0.016036809199 -678.440008994986 -0.000701121796 -678.440145929776 -0.000136934790 -678.440148811677 -0.000002881901 -678.440149647365 -0.000000835688 -678.440149922336 -0.000000274971 -678.440149930531 -0.000000008196 -678.440149932247 -0.000000001716 -678.440149932311 -0.000000000063 -678.440149932383 -0.000000000073 -678.440149932353 0.000000000030 -678.440149932 17 6.572973631960e+02 -3.926201875015e+03 1.408663790264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754521. IVT= 158926 IEndB= 158926 NGot= 939524096 MDV= 674738656 LenX= 674738656 LenY= 674692419 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523538 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605783. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 1.08D+03 1.40D+01. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 2.40D+02 2.99D+00. 102 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.53D+00 1.98D-01. 102 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 8.19D-04 3.32D-03. 70 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 1.33D-07 3.22D-05. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.61D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.57D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.287 59.034 204.258 0.167 -0.028 185.077 590.237 211.560 467.928 0.493 0.014 370.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2760.200S 2018-03-15T11:35:28.000+01:00 -14.10611 -14.10603 -9.98657 -9.98647 -9.97835 -9.97834 -9.97301 -9.97296 -9.94905 -9.94895 -9.94773 -9.94767 -9.93896 -9.93892 -9.93742 -9.93689 -0.94590 -0.94546 -0.79047 -0.78298 -0.75137 -0.73845 -0.73765 -0.70324 -0.65184 -0.62332 -0.61903 -0.60891 -0.60769 -0.60129 -0.58584 -0.53544 -0.51937 -0.51215 -0.48179 -0.47829 -0.46403 -0.46360 -0.45920 -0.44260 -0.43923 -0.43241 -0.42495 -0.42342 -0.41097 -0.39007 -0.37192 -0.36244 -0.35855 -0.35366 -0.35256 -0.35181 -0.34010 -0.29290 -0.29109 -0.27590 -0.27496 -0.26118 -0.17647 -0.17422 -0.17086 -0.17011 -0.16922 -0.16911 -0.10610 -0.10489 -0.07537 -0.07526 -0.06642 0.03911 0.03936 0.04847 0.04954 0.05672 0.06104 0.06494 0.06830 0.07560 0.08163 0.08191 0.08913 0.08942 0.09854 0.10166 0.10306 0.10777 0.12322 0.12736 0.13649 0.13672 0.14507 0.14892 0.15202 0.15444 0.18056 0.18398 0.18684 0.19681 0.20729 0.21058 0.21073 0.22890 0.23192 0.24574 0.24588 0.25819 0.26427 0.27495 0.27658 0.27818 0.28824 0.29837 0.29858 0.31162 0.31810 0.32048 0.32405 0.33119 0.33252 0.34179 0.34474 0.34686 0.35839 0.36504 0.36958 0.37423 0.37961 0.39657 0.40016 0.40148 0.40652 0.41269 0.41917 0.41975 0.43541 0.44411 0.47023 0.47523 0.48943 0.49964 0.52015 0.52033 0.52570 0.52833 0.53602 0.54122 0.55888 0.57314 0.57812 0.58595 0.59034 0.59299 0.59780 0.60648 0.60712 0.61924 0.62013 0.69101 0.69164 0.70083 0.70866 0.72774 0.83218 0.84305 0.85121 0.85185 0.86776 0.88415 0.89999 0.90771 0.91761 0.92039 0.94099 0.95113 0.95675 0.96093 0.97641 1.03424 1.04624 1.04744 1.10020 1.12908 1.13039 1.14768 1.14962 1.16687 1.21549 1.27063 1.28830 1.32905 1.34088 1.37408 1.39272 1.43288 1.48824 1.49542 5.53745 5.94898 22.28477 22.30829 22.41296 22.45079 22.45482 22.52762 22.53380 22.54776 22.57826 22.60731 22.61395 22.68779 22.69482 22.71193 31.43782 31.43857 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 Br Br N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.648982 -0.648800 -0.063216 -0.063176 -0.446229 -0.446055 -0.110551 -0.110956 -0.195954 -0.196691 -0.127773 -0.127761 -0.185953 -0.185556 -0.221818 -0.221597 -0.164090 -0.164078 0.297558 0.215783 0.297430 0.215829 0.344727 0.344336 0.294632 0.294159 0.249514 0.249475 0.267289 0.267323 0.242734 0.242690 0.252897 0.252859 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 Br Br N N C C C C C C C C C C C C C C -0.648982 -0.648800 -0.063216 -0.063176 0.067112 0.067204 0.234175 0.233381 0.098678 0.097468 0.121742 0.121714 0.081336 0.081767 0.020915 0.021093 0.088807 0.088781 0.00000 -1.26832946e-03 -5.34250504e-04 2.72005715e+00 3.08286716e+02 5.90337551e+01 2.04257737e+02 1.67232974e-01 -2.75592108e-02 1.85076994e+02 -7.4441 -4.3883 0.0004 0.0004 0.0005 7.0046 31.6258 35.4501 48.4401 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6241 35.3357 48.4395 53.0504 56.9292 64.1633 72.0458 87.1394 104.3710 119.8030 121.7006 170.4315 205.5055 219.9823 250.6324 300.1116 303.6467 395.4179 401.2453 424.8893 430.4324 438.3818 536.6635 569.4174 585.2922 635.0811 638.7960 676.1638 677.1908 737.9919 744.6911 758.2868 801.0929 823.5806 837.4597 844.1518 899.1071 908.5775 924.1333 948.2025 948.6790 974.4604 985.2797 995.4976 995.5944 1008.5690 1016.4477 1036.6648 1040.3953 1083.1639 1095.2834 1102.7280 1121.2051 1150.3351 1152.3864 1169.4162 1169.5041 1207.1836 1212.6377 1229.1746 1251.9619 1270.6954 1305.5968 1325.7702 1347.1522 1352.6246 1358.1290 1393.6246 1397.0925 1431.9941 1433.9494 1457.3618 1460.7320 1468.6278 1469.5464 1552.9995 1553.3910 1623.6686 1623.8529 1694.5899 2981.9681 2982.8535 3050.1334 3050.7935 3112.1757 3120.0498 3156.4777 3159.5052 3163.1742 3163.2192 3174.1126 3174.2033 3194.4138 3194.4686 3203.5353 3203.5630 10.6593 5.9102 15.1446 6.2806 6.3275 7.0158 9.3568 4.4923 4.3190 6.3560 5.3194 2.6138 2.7082 2.8168 4.8754 5.4553 2.4336 3.0773 2.7972 3.6472 3.1234 3.7239 2.6693 3.7501 5.4619 6.1843 6.1682 2.7779 2.7804 1.2815 1.3274 3.2345 4.3621 1.2791 1.2658 1.8494 1.3176 1.4407 1.7413 1.3824 1.3940 1.8611 1.1596 1.4303 1.4037 3.6603 3.4488 2.2773 2.2703 2.2315 1.7234 2.5488 2.8704 4.0205 3.5019 1.0820 1.0832 1.1795 1.1695 1.2085 1.1890 1.2840 1.3266 1.3427 1.2127 1.3471 1.8059 2.5573 2.1641 1.1243 1.1171 2.3310 2.2798 1.9312 1.9170 5.0662 5.0545 5.2780 5.2744 6.2918 1.0586 1.0587 1.1034 1.1035 1.0977 1.0873 1.0968 1.0977 1.0886 1.0887 1.0914 1.0913 1.0986 1.0986 1.0999 1.0999 0.0063 0.0043 0.0209 0.0104 0.0121 0.0170 0.0286 0.0201 0.0277 0.0537 0.0464 0.0447 0.0674 0.0803 0.1804 0.2895 0.1322 0.2835 0.2653 0.3879 0.3410 0.4217 0.4530 0.7164 1.1024 1.4696 1.4830 0.7483 0.7512 0.4112 0.4337 1.0958 1.6493 0.5112 0.5230 0.7765 0.6275 0.7007 0.8762 0.7323 0.7392 1.0412 0.6632 0.8351 0.8198 2.1937 2.0993 1.4419 1.4479 1.5425 1.2181 1.8261 2.1260 3.1345 2.7400 0.8718 0.8729 1.0127 1.0132 1.0758 1.0980 1.2215 1.3323 1.3905 1.2967 1.4521 1.9625 2.9263 2.4887 1.3584 1.3534 2.9170 2.8661 2.4542 2.4391 7.1991 7.1860 8.1981 8.1944 10.6452 5.5463 5.5499 6.0482 6.0511 6.2640 6.2361 6.4383 6.4561 6.4175 6.4182 6.4785 6.4784 6.6047 6.6050 6.6508 6.6506 5.6067 8.8562 0.3791 11.8672 0.1104 2.6348 32.2484 1.1948 1.7553 39.5067 8.7089 3.0077 2.9964 10.3441 0.7013 0.4154 2.8595 1.3638 2.2900 4.0084 14.5446 43.0931 0.0549 5.2660 3.0008 17.8215 0.0193 11.0336 96.2108 71.3334 0.4762 22.4783 0.0575 90.7022 5.2915 4.2057 123.0273 12.9828 0.1533 12.2471 1.7929 0.5458 86.0675 4.8291 3.3639 18.2284 3.9566 9.8345 5.3083 3.9630 0.2144 5.0115 0.9495 56.4322 11.1506 5.0492 0.7774 0.0167 0.0146 6.9253 0.1795 3.0838 0.1001 0.8024 5.2539 1.3540 1.9825 2.8722 3.0206 21.4693 17.7821 185.6502 26.0904 34.4947 0.2441 134.7296 9.5531 37.7414 25.0368 0.7758 20.4565 32.0951 3.9845 3.9259 0.0049 5.5702 45.1952 217.2442 6.5859 7.1760 2.2091 3.6325 5.0916 2.3395 11.1028 6.4208 35 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.14 0.13 0.01 0.13 0.13 -0.04 0.06 -0.09 0.04 -0.05 -0.08 0.01 0.09 -0.04 -0.01 -0.10 -0.03 -0.08 -0.03 -0.08 0.08 0.03 -0.08 -0.02 0.02 -0.04 0.02 -0.03 -0.04 -0.04 0.11 -0.12 0.04 -0.10 -0.12 -0.12 -0.07 -0.12 0.12 0.08 -0.12 -0.08 0.07 -0.16 0.08 -0.05 -0.16 -0.12 -0.03 -0.16 0.12 0.04 -0.16 0.06 0.08 0.03 0.02 0.17 -0.06 -0.06 -0.09 0.04 -0.01 -0.18 -0.06 -0.08 -0.06 -0.05 0.08 0.05 -0.05 -0.07 0.02 -0.04 0.07 -0.03 -0.05 0.00 0.18 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