Gaussian 09 GINC-KIMIK2030 CBGUSER 000241961 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.02479999999986 0 1 AuxInfo=1/0/N:10,17,13,18,11,14,16,9,12,19,15,1,8,4,5,3,6,7,2/E:(17,18)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29BrOO1OO1O1O1NC3CCC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s6s7;;;s2s10;s9;s9;s12;s2s3s9;s8s14;s13s16;s1s10;s4s5s12;s10;s10;s11;s11;s13;s14;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30443.inp" -scrdir="/scratch/" chk=000241961.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 000241961 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 79 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 16 17 18 18 18 11 15 15 19 29 19 8 8 16 12 13 15 11 18 20 21 22 23 14 19 17 24 16 25 17 26 27 28 1.971 1.4662 1.3735 1.2022 1.3684 1.0069 1.2076 1.218 1.2172 1.4872 1.4066 1.399 1.5026 1.5261 1.5199 1.1196 1.1096 1.106 1.104 1.3994 1.4911 1.3974 1.0944 1.402 1.1006 1.402 1.0982 1.1031 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 19 6 6 7 12 12 13 11 11 11 18 18 20 2 2 2 10 10 22 9 9 14 9 9 17 12 12 16 2 2 3 8 8 14 13 13 16 1 1 1 10 10 27 4 4 5 2 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 15 29 7 16 16 13 15 15 18 20 21 20 21 21 10 22 23 22 23 23 14 19 19 17 24 24 16 25 25 3 9 9 14 17 17 16 26 26 10 27 28 27 28 28 5 12 12 118.2785 112.4125 125.6208 117.1107 117.2685 120.5912 120.8744 118.5343 110.7214 109.1394 110.1736 110.5002 111.1226 105.0246 106.5364 109.9919 102.3677 112.6918 114.0794 110.5411 119.9302 120.6969 119.3627 119.8761 120.166 119.9572 118.8657 120.7428 120.3904 123.734 107.4925 128.7326 119.1967 119.2712 121.532 119.194 120.8763 119.9295 111.0077 106.5702 106.6194 112.4062 111.4952 108.4478 121.0269 110.3095 128.6608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 29 29 6 6 7 7 13 13 15 15 12 12 15 15 12 12 13 13 18 18 18 20 20 20 21 21 21 11 11 11 20 20 20 21 21 21 9 9 19 19 9 9 14 14 9 9 24 24 12 12 25 25 8 8 14 14 2 2 2 2 2 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 15 15 19 19 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 14 14 14 14 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 10 22 23 3 9 5 12 14 17 14 17 14 19 14 19 17 24 17 24 2 3 2 3 2 22 23 2 22 23 2 22 23 1 27 28 1 27 28 1 27 28 16 25 16 25 4 5 4 5 16 26 16 26 8 17 8 17 13 26 13 26 102.2395 -20.1885 -137.7062 14.792 -167.3553 -1.5547 179.0003 -178.2096 1.734 1.8286 -178.2277 1.1747 -177.6595 -178.8052 2.3605 -0.4523 179.223 179.5281 -0.7966 65.6261 -116.6633 -114.3543 63.3564 64.0934 -175.1956 -48.0796 -57.752 62.9591 -169.9249 -172.5768 -51.8658 75.2502 -168.9089 71.8312 -50.1902 -47.8656 -167.1256 70.8531 68.3108 -50.9491 -172.9705 -1.073 178.5369 177.7768 -2.6133 -136.969 43.64 44.1902 -135.2008 -0.3463 179.7978 179.9776 0.1217 -179.781 0.2767 0.6077 -179.3347 -179.5058 0.3515 0.4365 -179.7062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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 29 29 29 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= 8911 NPrTT= 45865 LenC2= 7953 LenP2D= 26162. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.57D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00133 0.00215 0.00470 0.00532 0.00907 0.01595 0.01688 0.01848 0.01938 0.02067 0.02091 0.02095 0.02111 0.02117 0.03122 0.03225 0.03941 0.04864 0.05197 0.05270 0.05571 0.05836 0.05987 0.06652 0.07831 0.08287 0.11168 0.12015 0.13604 0.14089 0.15568 0.15914 0.15946 0.16015 0.16037 0.16112 0.18826 0.21372 0.21577 0.22161 0.22452 0.23315 0.23668 0.24169 0.24597 0.24880 0.25005 0.25019 0.25192 0.25939 0.27236 0.29985 0.30674 0.31157 0.31646 0.31961 0.32758 0.33048 0.33262 0.33338 0.33412 0.33471 0.33829 0.34014 0.34306 0.36398 0.39345 0.41690 0.41780 0.45033 0.45554 0.45960 0.46525 0.46891 0.50571 0.54790 0.72690 0.96363 0.99376 1.04298 RFO step: Lambda=-1.31077736D-08. 1 2 3 0.00238796 0.00000331 0.00000000 0.00000149 0.00000001 0.00000001 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 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 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 3.84151 2.83216 2.62793 2.36226 2.63669 1.88129 2.36633 2.43726 2.43581 2.81378 2.69434 2.67441 2.84802 2.90600 2.89387 2.08418 2.09097 2.08559 2.08616 2.67034 2.82612 2.66032 2.06700 2.65818 2.06400 2.66525 2.06525 2.08134 2.07745 2.05281 1.91330 2.17274 2.05320 2.05725 2.08907 2.15100 2.04304 1.94210 1.90172 1.89052 1.92236 1.92188 1.88399 1.88993 1.89758 1.83926 1.94770 1.96551 1.91934 2.09139 2.10310 2.08517 2.10887 2.07606 2.09822 2.07652 2.10671 2.09987 2.18195 1.92870 2.16884 2.07351 2.07647 2.13314 2.06635 2.12805 2.08878 1.93585 1.82549 1.83309 1.97286 1.95951 1.92736 2.13829 1.95591 2.18853 2.03652 -0.08261 -2.13959 0.19812 -3.03268 0.00249 -3.10808 -3.13790 0.01586 0.00233 -3.12709 0.04902 -3.00183 -3.07844 0.15389 -0.03787 3.11137 3.09045 -0.04350 0.97007 -2.25991 -2.15773 0.89547 1.10123 -3.09404 -0.92547 -1.02172 1.06620 -3.04842 -3.06703 -0.97911 1.18946 -3.05791 1.18142 -1.01307 -0.94702 -2.99088 1.09782 1.12880 -0.91505 -3.10955 -0.02431 3.13120 3.02748 -0.10019 -2.79550 0.37819 0.43651 -2.67299 0.00201 -3.13528 3.13586 -0.00143 -3.14125 -0.01225 -0.01353 3.11548 -3.13069 0.00670 0.02351 -3.12229 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -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 0.00005 0.00010 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00008 -0.00004 -0.00002 -0.00001 -0.00001 0.00022 0.00000 -0.00020 -0.00006 -0.00006 0.00009 0.00002 -0.00008 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00230 -0.00236 -0.00237 -0.00019 -0.00036 0.00008 0.00004 -0.00007 -0.00006 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00001 0.00002 0.00003 0.00089 0.00071 0.00084 0.00067 0.00016 0.00027 0.00030 0.00014 0.00024 0.00027 0.00012 0.00023 0.00026 -0.00036 -0.00035 -0.00034 -0.00027 -0.00026 -0.00025 -0.00030 -0.00030 -0.00028 0.00000 0.00001 0.00000 0.00001 -0.00066 -0.00071 -0.00067 -0.00071 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00005 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00017 -0.00001 -0.00010 -0.00006 -0.00001 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00006 -0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00004 -0.00003 -0.00004 0.00001 -0.00002 0.00005 -0.00002 -0.00159 -0.00160 -0.00157 -0.00034 -0.00052 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 -0.00010 -0.00018 0.00001 -0.00003 0.00010 0.00006 0.00078 0.00061 0.00069 0.00051 0.00029 0.00034 0.00032 0.00027 0.00032 0.00030 0.00025 0.00030 0.00028 -0.00032 -0.00033 -0.00029 -0.00027 -0.00029 -0.00024 -0.00027 -0.00028 -0.00023 0.00000 0.00002 0.00008 0.00010 -0.00064 -0.00067 -0.00072 -0.00076 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00008 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00015 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00012 -0.00006 -0.00002 -0.00003 0.00000 0.00039 -0.00001 -0.00030 -0.00012 -0.00007 0.00012 0.00003 -0.00012 0.00010 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00005 -0.00003 -0.00006 0.00001 -0.00004 0.00010 -0.00006 -0.00389 -0.00396 -0.00394 -0.00053 -0.00088 0.00013 0.00006 -0.00007 -0.00006 -0.00002 -0.00001 0.00002 -0.00007 -0.00012 -0.00021 -0.00002 -0.00004 0.00011 0.00009 0.00166 0.00132 0.00152 0.00118 0.00045 0.00061 0.00062 0.00040 0.00056 0.00057 0.00037 0.00053 0.00054 -0.00068 -0.00068 -0.00062 -0.00054 -0.00055 -0.00049 -0.00057 -0.00058 -0.00052 0.00000 0.00003 0.00007 0.00010 -0.00130 -0.00138 -0.00139 -0.00146 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 3.84145 2.83215 2.62801 2.36225 2.63667 1.88129 2.36634 2.43727 2.43582 2.81378 2.69432 2.67441 2.84804 2.90606 2.89387 2.08418 2.09096 2.08558 2.08614 2.67034 2.82606 2.66032 2.06700 2.65816 2.06400 2.66525 2.06525 2.08135 2.07745 2.05266 1.91328 2.17272 2.05321 2.05726 2.08905 2.15104 2.04301 1.94209 1.90184 1.89045 1.92234 1.92185 1.88399 1.89032 1.89756 1.83895 1.94758 1.96544 1.91946 2.09142 2.10298 2.08526 2.10887 2.07608 2.09821 2.07649 2.10671 2.09990 2.18193 1.92873 2.16881 2.07351 2.07646 2.13315 2.06636 2.12805 2.08877 1.93589 1.82549 1.83314 1.97283 1.95945 1.92737 2.13825 1.95601 2.18847 2.03263 -0.08658 -2.14353 0.19758 -3.03356 0.00262 -3.10802 -3.13798 0.01580 0.00231 -3.12710 0.04904 -3.00190 -3.07856 0.15368 -0.03789 3.11133 3.09056 -0.04340 0.97174 -2.25859 -2.15621 0.89665 1.10168 -3.09342 -0.92485 -1.02131 1.06677 -3.04784 -3.06666 -0.97858 1.19000 -3.05859 1.18074 -1.01369 -0.94757 -2.99143 1.09733 1.12823 -0.91563 -3.11006 -0.02432 3.13123 3.02755 -0.10009 -2.79680 0.37681 0.43512 -2.67446 0.00202 -3.13527 3.13589 -0.00140 -3.14125 -0.01226 -0.01355 3.11544 -3.13070 0.00670 0.02351 -3.12228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.009601 0.002389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275314e-08 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 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 16 17 18 18 18 11 15 15 19 29 19 8 8 16 12 13 15 11 18 20 21 22 23 14 19 17 24 16 25 17 26 27 28 2.0328 1.4987 1.3906 1.2501 1.3953 0.9955 1.2522 1.2897 1.289 1.489 1.4258 1.4152 1.5071 1.5378 1.5314 1.1029 1.1065 1.1036 1.1039 1.4131 1.4955 1.4078 1.0938 1.4066 1.0922 1.4104 1.0929 1.1014 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 19 6 6 7 12 12 13 11 11 11 18 18 20 2 2 2 10 10 22 9 9 14 9 9 17 12 12 16 2 2 3 8 8 14 13 13 16 1 1 1 10 10 27 4 4 5 2 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 15 29 7 16 16 13 15 15 18 20 21 20 21 21 10 22 23 22 23 23 14 19 19 17 24 24 16 25 25 3 9 9 14 17 17 16 26 26 10 27 28 27 28 28 5 12 12 117.6173 109.6241 124.4886 117.6396 117.8718 119.6948 123.243 117.0576 111.2742 108.9606 108.3186 110.143 110.1155 107.9446 108.2851 108.7231 105.3817 111.5951 112.6156 109.97 119.8277 120.4986 119.4712 120.8294 118.9498 120.2194 118.9756 120.7058 120.3138 125.0166 110.5064 124.2653 118.8033 118.9731 122.2198 118.3933 121.9281 119.6781 110.916 104.5928 105.0283 113.0367 112.2716 110.4297 122.5148 112.0651 125.3936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 29 29 6 6 7 7 13 13 15 15 12 12 15 15 12 12 13 13 18 18 18 20 20 20 21 21 21 11 11 11 20 20 20 21 21 21 9 9 19 19 9 9 14 14 9 9 24 24 12 12 25 25 8 8 14 2 2 2 2 2 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 11 11 11 15 15 19 19 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 14 14 14 14 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 10 22 23 3 9 5 12 14 17 14 17 14 19 14 19 17 24 17 24 2 3 2 3 2 22 23 2 22 23 2 22 23 1 27 28 1 27 28 1 27 28 16 25 16 25 4 5 4 5 16 26 16 26 8 17 8 17 13 26 13 116.684 -4.7334 -122.5893 11.3512 -173.7597 0.1425 -178.08 -179.7887 0.9087 0.1334 -179.1692 2.8088 -171.9925 -176.3814 8.8174 -2.1697 178.2684 177.0697 -2.4921 55.5812 -129.4834 -123.6289 51.3065 63.0958 -177.2753 -53.0255 -58.54 61.0889 -174.6613 -175.7277 -56.0989 68.1509 -175.2053 67.6905 -58.0445 -54.2604 -171.3646 62.9004 64.6753 -52.4288 -178.1638 -1.393 179.4046 173.4619 -5.7405 -160.1702 21.6685 25.0101 -153.1512 0.1154 -179.6381 179.6717 -0.0818 -179.9805 -0.7016 -0.7749 178.5039 -179.3754 0.3838 1.3469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.02479999999986 AuxInfo=1/0/N:10,17,13,18,11,14,16,9,12,19,15,1,8,4,5,3,6,7,2/E:(17,18)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29BrOO1OO1O1O1NC3CCC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s6s7;;;s2s10;s9;s9;s12;s2s3s9;s8s14;s13s16;s1s10;s4s5s12;s10;s10;s11;s11;s13;s14;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588414 0.000000 6.124329 2.272804 0.000000 3.583506 3.814119 5.040980 0.000000 3.763897 3.168164 3.525934 2.243753 0.000000 9.697644 7.016217 7.150267 6.270470 7.041208 0.000000 8.527350 6.875004 7.289874 4.967611 6.110585 2.166096 0.000000 8.623609 6.315967 6.587548 5.131940 6.009653 1.217981 1.217205 0.000000 5.910906 2.320591 2.442057 3.547361 3.079687 4.939170 4.944540 4.265358 0.000000 2.888413 2.398414 3.672447 4.102978 3.154290 9.014389 8.441547 8.137111 4.335248 0.000000 4.269784 1.466189 2.766717 4.658355 3.716545 8.480048 8.275750 7.763243 3.698874 1.526093 0.000000 5.311913 2.970455 3.494776 2.347843 2.435529 4.723231 4.130463 3.771815 1.406616 4.449294 4.272213 0.000000 7.246525 3.351187 3.146561 4.703605 4.434259 4.127467 4.726718 3.773145 1.399007 5.591048 4.725754 2.436948 0.000000 6.246016 4.250877 4.740032 2.815009 3.550198 3.571809 2.732752 2.492332 2.429214 5.766921 5.608423 1.399383 2.816920 0.000000 5.473344 1.373500 1.202169 4.072702 2.994903 6.408008 6.424172 5.767690 1.502638 3.295845 2.438100 2.530958 2.494699 3.812157 0.000000 7.515375 4.872086 5.119293 4.171382 4.762091 2.312208 2.313490 1.487232 2.778141 6.748852 6.316763 2.412084 2.414422 1.401998 4.280545 0.000000 7.964570 4.527035 4.482204 4.960635 5.132433 2.731525 3.573014 2.493271 2.420233 6.690959 5.963107 2.810936 1.397385 2.446847 3.784455 1.401985 0.000000 1.971036 2.899432 4.748145 3.548233 3.503531 8.867770 8.105047 7.934598 4.688133 1.519881 2.506068 4.496809 5.927053 5.616186 4.039726 6.674154 6.822689 0.000000 4.018315 3.030086 3.794212 1.368378 1.207649 6.048344 5.072109 4.987139 2.518636 3.619847 3.955102 1.491132 3.804379 2.495613 2.939412 3.777106 4.301576 3.592879 0.000000 2.958603 2.616505 3.373233 3.664502 2.243016 8.681355 7.999068 7.751312 4.022189 1.119577 2.168592 3.984278 5.363644 5.310177 3.088072 6.374278 6.412255 2.180676 2.990089 0.000000 3.153881 3.372557 4.346309 5.077613 3.997653 10.106532 9.528456 9.232268 5.361117 1.109584 2.174415 5.518809 6.591356 6.847811 4.199265 7.836018 7.741476 2.180981 4.623927 1.768815 0.000000 5.085887 2.117029 2.343240 5.438798 4.111070 8.884130 8.820279 8.231303 3.997586 2.203298 1.106017 4.766681 4.912847 6.135598 2.531525 6.750920 6.248820 3.486514 4.535060 2.561301 2.503529 0.000000 4.652170 2.015444 3.584646 5.253210 4.667368 8.834451 8.735348 8.185692 4.306748 2.218717 1.104035 4.932075 5.161250 6.174730 3.177130 6.782188 6.362929 2.728366 4.735253 3.118747 2.670582 1.816335 0.000000 7.873513 3.582021 3.043875 5.648219 5.162082 4.797250 5.694314 4.653998 2.166526 5.892315 4.799346 3.428405 1.094443 3.911352 2.692887 3.409272 2.162839 6.385116 4.683221 5.763843 6.806747 4.808860 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41.58177 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 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1.17435 0.81399 0.75377 0.56129 0.90675 0.95920 0.76343 0.01642 0.18155 0.22243 1.17435 0.81391 0.75399 0.59510 0.90848 0.97765 0.73795 0.11861 0.20279 0.19180 1.17448 0.81375 0.80116 0.25176 0.88980 0.80508 0.80381 0.10174 0.15785 0.09291 1.17437 0.81392 0.76927 0.35414 0.81216 0.93480 0.83880 -0.05503 -0.23540 0.21326 1.17438 0.81400 0.75652 0.56593 0.95299 0.92445 0.74211 0.15018 0.08676 0.20358 1.17441 0.81418 0.72590 0.81080 0.96266 0.73238 0.91417 0.30107 0.09552 0.17580 1.17450 0.81377 0.80310 0.24822 0.87096 0.82263 0.79953 0.15727 0.13011 0.10232 0.49848 0.21012 0.50767 0.25172 0.50644 0.23368 0.51411 0.26136 0.51141 0.21875 0.49951 0.18677 0.50386 0.20318 0.51051 0.20144 0.50665 0.18985 0.45758 0.14793 -3.0441 2.2191 1.9402 4.2374 -132.3074 -116.8138 -124.0726 1.4324 -9.7884 6.9664 -7.9094 7.5841 0.3253 1.4324 -9.7884 6.9664 -0.0738 57.9030 -12.1051 55.5900 92.7791 -13.1921 56.3591 14.8637 -4.4187 -9.2500 -7090.8243 -1821.9822 -458.5127 -434.7229 -74.0444 -234.6495 188.6044 37.4070 130.0340 -1454.2239 -1125.1400 -436.2718 88.2172 21.7662 -125.3667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.02479999999986 AuxInfo=1/0/N:10,17,13,18,11,14,16,9,12,19,15,1,8,4,5,3,6,7,2/E:(17,18)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29BrOO1OO1O1O1NC3CCC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s6s7;;;s2s10;s9;s9;s12;s2s3s9;s8s14;s13s16;s1s10;s4s5s12;s10;s10;s11;s11;s13;s14;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785421 0.000000 6.611535 2.343403 0.000000 4.893954 4.156116 5.374864 0.000000 4.389706 2.871291 3.592167 2.322309 0.000000 10.663300 7.186984 7.142219 6.318250 7.184459 0.000000 9.530439 6.993007 7.387621 4.841164 6.283759 2.282013 0.000000 9.550942 6.410400 6.581992 5.074120 6.109122 1.289743 1.288974 0.000000 6.518332 2.381943 2.440379 3.700760 2.981582 5.023315 5.025683 4.292790 0.000000 2.949613 2.461121 3.934698 4.861416 3.288978 9.426524 8.869014 8.506686 4.599729 0.000000 4.359687 1.498715 2.828567 5.198719 3.587103 8.668262 8.470946 7.904521 3.783197 1.537788 0.000000 6.102382 3.011326 3.607084 2.398150 2.444157 4.808149 4.183515 3.787446 1.425781 4.810128 4.413894 0.000000 7.869591 3.473115 3.029360 4.846519 4.362143 4.178865 4.801910 3.781920 1.415235 5.845431 4.813790 2.456605 0.000000 7.155831 4.317729 4.822335 2.769994 3.646837 3.645120 2.770874 2.492791 2.456397 6.157799 5.766440 1.413081 2.830357 0.000000 5.890651 1.390642 1.250056 4.333784 2.864996 6.481766 6.514368 5.796859 1.507105 3.487301 2.472312 2.580722 2.492933 3.860927 0.000000 8.378299 4.965695 5.115821 4.171739 4.824548 2.379564 2.381815 1.488991 2.803852 7.103310 6.451933 2.429256 2.420611 1.406647 4.308433 0.000000 8.720245 4.656635 4.402877 5.051664 5.137866 2.772072 3.651261 2.498163 2.454958 7.000813 6.081121 2.843534 1.407781 2.466451 3.803756 1.410389 0.000000 2.032837 2.965779 5.001172 4.509620 3.680284 9.401447 8.637508 8.418293 5.007457 1.531371 2.533530 4.926384 6.258513 6.103347 4.236085 7.131847 7.229553 0.000000 4.910706 3.056582 3.997334 1.395279 1.252210 6.134979 5.109971 5.002645 2.536485 4.062616 4.155061 1.495517 3.825901 2.512525 3.017462 3.795207 4.333701 4.107684 0.000000 3.055192 2.676437 3.771403 4.320347 2.483523 9.180406 8.500298 8.202605 4.369072 1.102902 2.164099 4.420588 5.702503 5.775238 3.369337 6.811894 6.809968 2.173643 3.478328 0.000000 3.155080 3.414582 4.579260 5.890170 4.232862 10.488871 9.968583 9.590408 5.595640 1.106493 2.158406 5.883718 6.792518 7.246572 4.360731 8.172472 8.005322 2.175985 5.111451 1.786811 0.000000 5.147013 2.127454 2.333995 5.829985 3.921653 8.958882 8.917379 8.266085 3.992942 2.198203 1.103645 4.817279 4.903636 6.194781 2.506372 6.781941 6.262079 3.501842 4.639791 2.531167 2.491205 0.000000 4.716504 2.083881 3.530200 5.905377 4.557466 9.016590 8.940271 8.328821 4.374541 2.211141 1.103950 5.077216 5.226995 6.340665 3.162139 6.915103 6.465459 2.768677 4.964228 3.102999 2.584876 1.808024 0.000000 8.376786 3.704007 2.816646 5.815318 5.041065 4.846033 5.776877 4.669139 2.167463 6.069853 4.841025 3.442038 1.093808 3.924071 2.658733 3.419006 2.174467 6.637015 4.697211 6.025956 6.911297 4.759569 5.148963 0.000000 7.186887 5.060874 5.748951 2.438525 3.934794 3.979031 2.437342 2.699737 3.452116 6.624440 6.451639 2.183109 3.922419 1.092224 4.757633 2.173138 3.450464 6.407316 2.733042 6.177724 7.715366 6.954916 7.048620 5.016154 0.000000 9.768207 5.570440 5.132768 6.110878 6.211921 2.428864 3.975004 2.696005 3.455620 7.968805 6.948568 3.936030 2.191706 3.446056 4.683656 2.170244 1.092885 8.218257 5.425210 7.821742 8.945105 7.068986 7.251862 2.536347 4.336953 0.000000 2.544347 3.492846 5.585118 5.423704 4.722349 9.955093 9.300393 9.036854 5.672451 2.208668 2.886197 5.714879 6.805577 6.843700 4.854890 7.771626 7.786291 1.101397 5.058869 3.108121 2.512332 3.876607 2.686076 7.089213 7.184326 8.714547 0.000000 2.549494 2.632539 4.842679 3.627468 3.224018 8.437033 7.606214 7.429982 4.336882 2.197665 2.797358 4.085671 5.576426 5.155577 3.866258 6.201600 6.411710 1.099341 3.341400 2.562446 3.106375 3.829515 3.076426 6.083909 5.417135 7.412883 1.807460 0.000000 4.334140 4.564755 5.832421 0.995533 2.405620 7.285780 5.722739 6.030843 4.467731 4.752786 5.374726 3.263240 5.703735 3.743553 4.866759 5.149193 6.001153 4.352272 1.967462 4.126084 5.689723 6.007941 6.125132 6.623956 3.357344 7.070033 5.319880 3.612720 0.000000 0.5463378 0.1244933 0.1067979 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8911 NPrTT= 45865 LenC2= 7872 LenP2D= 25651. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.73D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 29 MxSgA2= 29. 1 Closed 1 1 1 -942.958307126073 -942.320983215298 0.637323910775 -940.535323794994 1.785659420304 -943.149564434883 -2.614240639889 -943.382462307213 -0.232897872329 -943.394663451156 -0.012201143943 -943.424688175871 -0.030024724715 -943.431831262722 -0.007143086851 -943.433733246266 -0.001901983544 -943.433780128931 -0.000046882664 -943.433828592747 -0.000048463816 -943.433836476020 -0.000007883273 -943.433842800762 -0.000006324742 -943.433844046070 -0.000001245309 -943.433844223128 -0.000000177058 -943.433844233106 -0.000000009978 -943.433844235011 -0.000000001904 -943.433844235039 -0.000000000028 -943.433844235108 -0.000000000069 -943.433844235092 0.000000000016 -943.433844235 20 9.316490101591e+02 -5.038420484532e+03 1.745709942589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.19764443e+00 8.73055010e-01 7.63322042e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004259094 -0.016931264 -0.003013730 0.004641255 -0.010487287 0.014639861 -0.013368817 0.043408698 -0.054521765 0.002537392 -0.024740637 0.018402934 -0.043585838 0.019129751 -0.052355328 0.071809254 0.063061897 0.019619508 0.007803361 -0.097695995 -0.005085753 -0.066108028 0.028727660 -0.012233770 -0.006946241 0.008300410 -0.008022423 -0.007978876 -0.001115658 -0.016969296 -0.006992947 0.007113480 0.004783988 -0.002825611 -0.001591109 -0.000039251 0.002461354 0.008041676 -0.001522291 0.006974700 -0.012531745 0.001964808 0.021363629 -0.034434637 0.038976499 -0.009982312 0.002646147 -0.002160441 0.013121160 0.007452976 0.003418033 0.008300844 0.011048176 0.011612623 0.035458467 -0.008840586 0.035213833 -0.002392291 0.003963634 0.008513529 0.000857866 0.000727935 0.003587669 -0.000671535 -0.001675958 0.000977065 -0.006719790 0.000122047 -0.001914994 -0.000620332 -0.000610885 -0.000075771 0.000049622 0.005304196 0.000114615 -0.001747707 -0.003048046 -0.000276076 -0.000938688 -0.001295384 -0.001102291 -0.003813147 -0.001024460 -0.001942428 0.003572350 0.006974968 -0.000589357 0.097695995 0.022438848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.460818556544 -943.460835509344 -0.000016952800 -943.460835375505 0.000000133839 -943.460835527384 -0.000000151878 -943.460835588401 -0.000000061017 -943.460835633517 -0.000000045116 -943.460835636031 -0.000000002514 -943.460835636142 -0.000000000111 -943.460835636154 -0.000000000012 -943.460835636 9 9.304851526172e+02 -4.959998233675e+03 1.707355379178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.840794 -18.830426 -18.820410 -18.820322 -18.797920 -18.789231 -14.231093 -10.072706 -10.061596 -10.003483 -9.982269 -9.981611 -9.979014 -9.967806 -9.967637 -9.963659 -9.961867 -9.926084 -1.130363 -1.048856 -1.033163 -0.975496 -0.968442 -0.958753 -0.851215 -0.781748 -0.768095 -0.749829 -0.725456 -0.687289 -0.650908 -0.640423 -0.601713 -0.585188 -0.559047 -0.536659 -0.517797 -0.499417 -0.489861 -0.488912 -0.473915 -0.459497 -0.450830 -0.442244 -0.438848 -0.431638 -0.423807 -0.421422 -0.417792 -0.397524 -0.387286 -0.376770 -0.369732 -0.366034 -0.361461 -0.335531 -0.331644 -0.319343 -0.306759 -0.291277 -0.290929 -0.283539 -0.278436 -0.275910 -0.264550 -0.257863 -0.256029 -0.247520 -0.247235 -0.161045 -0.126815 -0.092566 -0.061880 -0.058712 -0.036140 -0.001820 0.027855 0.033868 0.036730 0.047273 0.060855 0.067734 0.082602 0.090782 0.098118 0.110853 0.115653 0.117311 0.125486 0.131785 0.141815 0.146358 0.150751 0.161707 0.164776 0.176545 0.183003 0.196101 0.198976 0.207522 0.218189 0.227830 0.234443 0.244555 0.252106 0.258184 0.263757 0.269787 0.273033 0.291964 0.292782 0.298875 0.307572 0.310724 0.324375 0.326227 0.335133 0.345501 0.352301 0.360235 0.368751 0.375402 0.381688 0.384974 0.395608 0.404036 0.409542 0.421729 0.428408 0.444743 0.453771 0.459549 0.469874 0.474098 0.481375 0.490244 0.510394 0.517758 0.519793 0.524257 0.545275 0.552810 0.576973 0.594002 0.599345 0.626917 0.635361 0.655577 0.665489 0.668886 0.689521 0.702841 0.718888 0.721743 0.744544 0.765212 0.789743 0.802146 0.810305 0.842513 0.858322 0.864085 0.881960 0.896352 0.897833 0.914334 0.930104 0.933642 0.965033 0.992815 1.001531 1.026847 1.059439 1.090020 1.092877 1.105175 1.120977 1.142005 1.147024 1.178177 1.227032 1.246358 1.296749 1.343192 1.354585 1.406861 1.530040 1.591259 1.633586 1.646986 1.731401 1.772049 6.395211 22.208866 22.447356 22.453177 22.497994 22.532898 22.544010 22.549985 22.623876 22.641415 22.665941 22.735737 31.321942 41.429603 41.433994 41.467769 41.501961 41.534327 41.554090 29.115917 29.115779 29.116567 29.116784 29.116476 29.116874 22.046752 15.956064 15.955719 15.954125 15.952922 15.953027 15.958770 15.953836 15.952905 15.954012 15.958827 15.956830 2.500745 2.504897 2.495475 2.819464 2.847589 2.810720 1.581906 1.766761 1.110380 1.660735 1.215630 1.807273 1.820325 1.590994 1.606787 1.703498 1.826119 1.459058 2.061334 1.822288 1.798704 1.704709 1.706229 1.408673 2.289399 2.018363 1.371188 1.693137 1.434391 1.980981 1.368734 1.537364 1.423010 1.348453 1.987430 1.614835 1.649051 1.199893 1.218163 1.950189 2.310852 1.570927 1.901816 1.941837 2.237655 2.379015 2.440127 2.575320 2.372040 0.786628 0.759299 2.385453 1.956170 1.969323 1.369377 2.098262 2.143665 1.150443 2.205216 0.601286 2.216210 1.141753 1.732528 0.981152 1.513347 1.724820 1.235595 1.690818 1.837960 1.479630 1.586707 1.847076 1.671999 1.866013 1.371536 2.256093 1.536319 1.728435 1.740514 1.888788 1.743803 1.498753 1.692572 1.509179 1.677782 1.785758 1.864932 1.846764 1.534714 1.570837 1.313178 1.663555 1.777709 1.668065 1.749482 1.588688 1.939305 1.495809 1.985049 1.746050 1.854030 1.863333 1.783496 1.990652 2.238316 1.705489 1.862617 2.159805 2.089026 2.039487 2.048691 2.355479 1.538064 1.677048 2.653980 1.940794 1.893576 1.907334 1.871290 2.090096 2.227516 1.876080 2.711443 2.518833 3.307336 2.385039 2.574842 2.438306 2.336176 2.596142 2.464850 2.188596 2.499214 2.453756 2.330391 2.453780 2.425353 2.585556 2.847001 2.573502 2.692318 2.503287 2.687554 2.634442 2.768059 2.786173 2.904079 2.744028 2.912230 2.715029 2.944372 2.891092 2.989483 3.050356 2.870328 2.914590 2.846837 2.703315 2.818157 3.028129 2.801475 2.698876 2.909805 2.973299 2.746272 3.074772 3.746134 2.961672 4.859909 4.868746 5.073035 5.119792 5.353026 5.387631 3.053007 57.411029 57.406580 57.405275 57.399552 57.404896 57.395868 57.400904 57.378148 57.398467 57.397269 57.385403 80.066968 105.851637 105.852874 105.850831 105.842939 105.838765 105.837936 9.304851526172D+02 PT6832.100S 2018-01-18T21:44:55.000+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 Br O O O O O O N C C C C C C C C C C C H H H H H H H H H H -0.006711 -0.253730 -0.167638 -0.417060 -0.202311 -0.173129 -0.169112 0.037233 0.227894 -0.352690 -0.316205 0.255136 -0.353181 -0.474635 0.107653 0.379713 -0.370903 -0.706885 0.077589 0.291406 0.240608 0.259871 0.224535 0.269846 0.313721 0.292959 0.288050 0.303494 0.394483 0.00000 -18.78923 -14.23109 -10.07271 -10.06160 -10.00348 -9.98227 -9.98161 -9.97901 -9.96781 -9.96764 -9.96366 -9.96187 -9.92608 -1.13036 -1.04886 -1.03316 -0.97550 -0.96844 -0.95875 -0.85122 -0.78175 -0.76809 -0.74983 -0.72546 -0.68729 -0.65091 -0.64042 -0.60171 -0.58519 -0.55905 -0.53666 -0.51780 -0.49942 -0.48986 -0.48891 -0.47391 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 1.21338 0.76833 1.26309 1.04873 1.34142 0.47579 0.29184 0.55161 0.03071 0.02560 0.02665 1.13241 0.85929 0.95072 0.89680 1.00045 1.24170 1.17296 0.19403 0.44559 0.37240 1.13255 0.85912 0.97867 0.86398 1.27130 1.03030 1.06763 0.42355 0.28159 0.30856 1.13235 0.85938 0.95267 0.89511 1.19428 1.01163 1.24235 0.42329 0.23450 0.47895 1.13254 0.85912 0.97489 0.87361 1.06770 1.27928 1.02616 0.25389 0.44232 0.32449 1.13277 0.85881 0.99292 0.93050 1.10239 1.14561 1.03506 0.30546 0.32709 0.36331 1.13277 0.85880 0.99342 0.92986 1.35770 0.87922 1.04577 0.44242 0.18210 0.36786 1.15966 0.83047 0.89501 0.64507 0.99526 0.95047 0.96297 0.16804 0.06294 0.30553 1.17437 0.81376 0.75965 0.47441 0.90930 0.91907 0.76355 -0.05062 -0.19434 0.18776 1.17427 0.81424 0.72871 0.61441 0.91751 0.85400 0.90448 0.14393 0.05430 0.12908 1.17444 0.81412 0.74806 0.64021 0.66056 0.92505 0.98942 0.02741 0.10991 0.20915 1.17433 0.81383 0.75270 0.48388 0.90459 0.90350 0.80473 -0.09842 -0.14410 0.21195 1.17438 0.81399 0.75494 0.57254 0.90150 0.95999 0.75150 0.02408 0.17249 0.22012 1.17437 0.81390 0.75531 0.60434 0.90425 0.98282 0.72813 0.11602 0.18451 0.19126 1.17458 0.81381 0.80221 0.27549 0.86917 0.80556 0.77762 0.08543 0.13469 0.10632 1.17440 0.81395 0.76942 0.36000 0.79952 0.93780 0.83513 -0.07841 -0.24259 0.21369 1.17440 0.81401 0.75846 0.57088 0.95221 0.92284 0.73387 0.14550 0.08810 0.20278 1.17447 0.81418 0.73001 0.80242 0.91279 0.75050 0.91651 0.26223 0.13182 0.17191 1.17460 0.81381 0.80316 0.25998 0.86298 0.81938 0.76599 0.13783 0.10279 0.14279 0.50573 0.21570 0.50826 0.25614 0.50691 0.22985 0.51361 0.26360 0.51009 0.21321 0.50063 0.17175 0.50461 0.19731 0.51102 0.21342 0.51020 0.19368 0.46768 0.12951 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 Br O O O O O O N C C C C C C C C C C C H H H H H H H H H H -0.037147 -0.266346 -0.217250 -0.424521 -0.233988 -0.193922 -0.189926 0.024570 0.243093 -0.334924 -0.298319 0.193012 -0.345519 -0.454909 0.155100 0.417098 -0.363045 -0.666836 0.116704 0.278574 0.235600 0.263233 0.222785 0.276705 0.327619 0.298083 0.275556 0.296116 0.402805 0.00000 -9.36946926e-01 7.63665905e-01 4.75077420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3815 1.9410 1.2075 3.3011 -142.5231 -116.2745 -122.5217 -0.8749 -7.7029 9.2598 -15.4167 10.8319 4.5848 -0.8749 -7.7029 9.2598 40.5786 40.1392 -30.8810 62.8870 113.5251 -32.2011 61.0135 13.6509 -14.2005 -15.4426 -8593.7063 -1799.0164 -470.1619 -611.7825 70.9199 -291.3719 220.3560 146.4330 143.9796 -1646.2415 -1325.7547 -430.8845 125.0142 63.8887 -156.4420 0 -943.4608356 9.659E-9 1.294E-5 -11.4619122,8.0532606,3.4086516,-0.6504621,-5.7268914,6.8844189 C01 [X(C11H10Br1N1O6)] -0.9369469 0.7636659 0.4750774 @ 0.000003386 0.000000406 0.000004687 -0.000020049 0.000028572 -0.000025437 -0.000009010 0.000025454 -0.000028677 0.000005238 0.000006323 0.000008102 0.000014393 -0.000006875 0.000003807 0.000003170 0.000004659 0.000001977 0.000003014 0.000004111 0.000006539 0.000006168 -0.000000409 0.000020930 -0.000014992 -0.000003030 -0.000006643 -0.000023137 0.000000750 -0.000015395 0.000032883 -0.000012353 0.000001314 -0.000005413 0.000018127 0.000001004 0.000016655 0.000000730 0.000001625 0.000018598 -0.000010373 0.000008162 0.000012527 -0.000056786 0.000033196 -0.000032946 0.000004970 -0.000005878 0.000001779 0.000010479 -0.000002149 -0.000005672 -0.000008589 0.000006656 0.000008197 -0.000009470 0.000002416 0.000000055 -0.000001877 -0.000002785 0.000005008 -0.000005093 -0.000004564 -0.000002293 -0.000000083 -0.000005915 -0.000001650 0.000004499 -0.000007767 -0.000005962 -0.000000221 -0.000006981 0.000001115 0.000002602 0.000009389 -0.000000393 -0.000000973 0.000000089 -0.000003233 0.000005066 -0.000004865 -0.000001304 0.000005975 -0.000000777 -0.000006130 -0.000006590 0.000007937 322.02479999999986 AuxInfo=1/0/N:10,17,13,18,11,14,16,9,12,19,15,1,8,4,5,3,6,7,2/E:(17,18)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29BrOO1OO1O1O1NC3CCC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s6s7;;;s2s10;s9;s9;s12;s2s3s9;s8s14;s13s16;s1s10;s4s5s12;s10;s10;s11;s11;s13;s14;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000241961 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H10BrNO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.02479999999986 0 1 AuxInfo=1/0/N:10,17,13,18,11,14,16,9,12,19,15,1,8,4,5,3,6,7,2/E:(17,18)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29BrOO1OO1O1O1NC3CCC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s6s7;;;s2s10;s9;s9;s12;s2s3s9;s8s14;s13s16;s1s10;s4s5s12;s10;s10;s11;s11;s13;s14;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6863.inp" -scrdir="/scratch/" chk=000241961-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 000241961 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 79 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000113 0.000039 0.126513 0.032172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136281e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.6968448568 211 491 211 69 69 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 29 29 29 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 0 322.02479999999986 AuxInfo=1/0/N:10,17,13,18,11,14,16,9,12,19,15,1,8,4,5,3,6,7,2/E:(17,18)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29BrOO1OO1O1O1NC3CCC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s6s7;;;s2s10;s9;s9;s12;s2s3s9;s8s14;s13s16;s1s10;s4s5s12;s10;s10;s11;s11;s13;s14;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785420 0.000000 6.611535 2.343403 0.000000 4.893954 4.156116 5.374863 0.000000 4.389706 2.871291 3.592166 2.322309 0.000000 10.663300 7.186984 7.142220 6.318250 7.184459 0.000000 9.530439 6.993007 7.387622 4.841164 6.283759 2.282013 0.000000 9.550941 6.410400 6.581992 5.074120 6.109122 1.289743 1.288974 0.000000 6.518331 2.381943 2.440379 3.700759 2.981582 5.023315 5.025683 4.292790 0.000000 2.949613 2.461121 3.934697 4.861416 3.288978 9.426523 8.869015 8.506685 4.599729 0.000000 4.359687 1.498715 2.828567 5.198719 3.587103 8.668262 8.470946 7.904521 3.783197 1.537788 0.000000 6.102381 3.011326 3.607084 2.398150 2.444156 4.808149 4.183516 3.787446 1.425781 4.810128 4.413894 0.000000 7.869591 3.473115 3.029360 4.846519 4.362142 4.178864 4.801910 3.781919 1.415235 5.845431 4.813790 2.456605 0.000000 7.155831 4.317729 4.822335 2.769994 3.646838 3.645119 2.770874 2.492790 2.456398 6.157799 5.766441 1.413081 2.830357 0.000000 5.890650 1.390642 1.250056 4.333783 2.864995 6.481765 6.514368 5.796858 1.507105 3.487301 2.472313 2.580722 2.492933 3.860927 0.000000 8.378299 4.965695 5.115821 4.171739 4.824548 2.379563 2.381815 1.488990 2.803853 7.103311 6.451934 2.429257 2.420611 1.406647 4.308433 0.000000 8.720245 4.656636 4.402878 5.051665 5.137866 2.772072 3.651262 2.498162 2.454958 7.000813 6.081121 2.843535 1.407781 2.466451 3.803756 1.410389 0.000000 2.032836 2.965779 5.001172 4.509620 3.680284 9.401447 8.637508 8.418293 5.007457 1.531372 2.533530 4.926384 6.258513 6.103348 4.236085 7.131848 7.229554 0.000000 4.910706 3.056581 3.997333 1.395279 1.252211 6.134978 5.109971 5.002644 2.536485 4.062616 4.155061 1.495516 3.825900 2.512525 3.017461 3.795207 4.333701 4.107684 0.000000 3.055192 2.676437 3.771402 4.320347 2.483524 9.180406 8.500298 8.202605 4.369072 1.102902 2.164099 4.420588 5.702504 5.775239 3.369337 6.811894 6.809968 2.173644 3.478329 0.000000 3.155080 3.414582 4.579259 5.890170 4.232863 10.488871 9.968584 9.590408 5.595641 1.106493 2.158406 5.883718 6.792519 7.246573 4.360731 8.172473 8.005322 2.175987 5.111452 1.786811 0.000000 5.147013 2.127454 2.333994 5.829985 3.921652 8.958882 8.917379 8.266085 3.992942 2.198202 1.103644 4.817279 4.903636 6.194781 2.506372 6.781941 6.262079 3.501842 4.639791 2.531167 2.491205 0.000000 4.716503 2.083881 3.530199 5.905377 4.557466 9.016590 8.940272 8.328821 4.374541 2.211141 1.103950 5.077216 5.226996 6.340666 3.162139 6.915104 6.465460 2.768678 4.964228 3.102999 2.584876 1.808023 0.000000 8.376786 3.704008 2.816646 5.815318 5.041065 4.846032 5.776877 4.669138 2.167463 6.069854 4.841026 3.442039 1.093808 3.924071 2.658733 3.419005 2.174467 6.637016 4.697211 6.025956 6.911297 4.759569 5.148963 0.000000 7.186886 5.060874 5.748951 2.438524 3.934793 3.979031 2.437342 2.699738 3.452116 6.624439 6.451639 2.183109 3.922419 1.092224 4.757633 2.173139 3.450465 6.407316 2.733042 6.177725 7.715366 6.954916 7.048621 5.016155 0.000000 9.768206 5.570440 5.132768 6.110878 6.211920 2.428863 3.975004 2.696004 3.455620 7.968805 6.948568 3.936030 2.191706 3.446056 4.683656 2.170243 1.092884 8.218257 5.425210 7.821742 8.945105 7.068986 7.251862 2.536347 4.336953 0.000000 2.544347 3.492846 5.585118 5.423704 4.722349 9.955093 9.300393 9.036854 5.672451 2.208669 2.886197 5.714879 6.805577 6.843700 4.854890 7.771627 7.786291 1.101397 5.058869 3.108121 2.512333 3.876607 2.686077 7.089213 7.184326 8.714547 0.000000 2.549493 2.632540 4.842679 3.627469 3.224018 8.437034 7.606214 7.429982 4.336882 2.197666 2.797359 4.085671 5.576427 5.155578 3.866259 6.201601 6.411712 1.099341 3.341401 2.562447 3.106376 3.829515 3.076427 6.083910 5.417135 7.412883 1.807460 0.000000 4.334140 4.564755 5.832421 0.995534 2.405620 7.285781 5.722739 6.030843 4.467731 4.752786 5.374726 3.263240 5.703735 3.743553 4.866759 5.149194 6.001154 4.352272 1.967462 4.126084 5.689723 6.007941 6.125133 6.623956 3.357344 7.070033 5.319880 3.612720 0.000000 C11H10BrNO6 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 0 322.02479999999986 AuxInfo=1/0/N:10,17,13,18,11,14,16,9,12,19,15,1,8,4,5,3,6,7,2/E:(17,18)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29BrOO1OO1O1O1NC3CCC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s6s7;;;s2s10;s9;s9;s12;s2s3s9;s8s14;s13s16;s1s10;s4s5s12;s10;s10;s11;s11;s13;s14;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5463378 0.1244933 0.1067979 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= 8911 NPrTT= 45865 LenC2= 7872 LenP2D= 25651. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.73D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 203 204 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -942.959656346412 -942.140286035090 0.819370311323 -940.424459336675 1.715826698414 -943.115369872648 -2.690910535973 -943.359969084560 -0.244599211912 -943.273127511453 0.086841573108 -943.381990444712 -0.108862933259 -943.459116914391 -0.077126469679 -943.460111279936 -0.000994365546 -943.460857508791 -0.000746228855 -943.460883109706 -0.000025600914 -943.460883955014 -0.000000845308 -943.460885671178 -0.000001716164 -943.460886043412 -0.000000372234 -943.460886214529 -0.000000171117 -943.460886238911 -0.000000024383 -943.460886242096 -0.000000003184 -943.460886242553 -0.000000000457 -943.460886242576 -0.000000000023 -943.460886242569 0.000000000007 -943.460886243 20 9.304848709708e+02 -4.959997485003e+03 1.707354882933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049166. IVT= 155047 IEndB= 155047 NGot= 939524096 MDV= 689238889 LenX= 689238889 LenY= 689193927 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523591 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254903033. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 1.09D-14 1.11D-09 XBig12= 4.95D+02 1.18D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.09D-14 1.11D-09 XBig12= 3.69D+02 4.13D+00. 87 vectors produced by pass 2 Test12= 1.09D-14 1.11D-09 XBig12= 1.43D+00 1.71D-01. 87 vectors produced by pass 3 Test12= 1.09D-14 1.11D-09 XBig12= 1.25D-03 3.08D-03. 77 vectors produced by pass 4 Test12= 1.09D-14 1.11D-09 XBig12= 2.45D-07 5.34D-05. 19 vectors produced by pass 5 Test12= 1.09D-14 1.11D-09 XBig12= 2.23D-11 6.03D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.11D-09 XBig12= 3.64D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.703 -0.438 181.659 23.829 -6.719 90.232 408.434 -20.951 416.812 72.044 -10.222 169.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2074.400S 2018-01-18T21:53:50.000+01:00 -18.84080 -18.83044 -18.82042 -18.82033 -18.79792 -18.78925 -14.23110 -10.07271 -10.06162 -10.00349 -9.98227 -9.98162 -9.97901 -9.96781 -9.96764 -9.96366 -9.96187 -9.92608 -1.13037 -1.04886 -1.03317 -0.97550 -0.96844 -0.95876 -0.85122 -0.78175 -0.76810 -0.74983 -0.72546 -0.68729 -0.65091 -0.64042 -0.60172 -0.58519 -0.55905 -0.53666 -0.51780 -0.49942 -0.48987 -0.48892 -0.47392 -0.45950 -0.45083 -0.44224 -0.43885 -0.43164 -0.42381 -0.42143 -0.41780 -0.39753 -0.38729 -0.37677 -0.36973 -0.36604 -0.36147 -0.33553 -0.33164 -0.31935 -0.30676 -0.29128 -0.29093 -0.28354 -0.27844 -0.27591 -0.26455 -0.25787 -0.25604 -0.24753 -0.24724 -0.16105 -0.12682 -0.09257 -0.06188 -0.05872 -0.03614 -0.00181 0.02785 0.03387 0.03673 0.04725 0.06086 0.06773 0.08258 0.09078 0.09811 0.11084 0.11565 0.11730 0.12548 0.13178 0.14181 0.14635 0.15074 0.16170 0.16477 0.17654 0.18298 0.19609 0.19898 0.20750 0.21817 0.22781 0.23441 0.24452 0.25208 0.25818 0.26375 0.26979 0.27300 0.29196 0.29279 0.29889 0.30758 0.31073 0.32436 0.32620 0.33511 0.34547 0.35228 0.36023 0.36871 0.37541 0.38168 0.38492 0.39559 0.40400 0.40953 0.42171 0.42840 0.44471 0.45372 0.45954 0.46986 0.47410 0.48130 0.49023 0.51038 0.51776 0.51979 0.52426 0.54526 0.55279 0.57696 0.59395 0.59933 0.62689 0.63532 0.65556 0.66547 0.66887 0.68951 0.70281 0.71890 0.72174 0.74454 0.76523 0.78975 0.80215 0.81029 0.84250 0.85832 0.86406 0.88196 0.89635 0.89784 0.91434 0.93010 0.93364 0.96501 0.99283 1.00151 1.02683 1.05944 1.09001 1.09289 1.10517 1.12096 1.14199 1.14702 1.17816 1.22700 1.24629 1.29675 1.34319 1.35457 1.40684 1.53005 1.59124 1.63357 1.64695 1.73139 1.77204 6.39521 22.20886 22.44735 22.45318 22.49798 22.53289 22.54401 22.54998 22.62388 22.64141 22.66594 22.73573 31.32193 41.42960 41.43399 41.46775 41.50195 41.53432 41.55408 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 Br O O O O O O N C C C C C C C C C C C H H H H H H H H H H -0.037145 -0.266297 -0.217079 -0.424518 -0.233992 -0.193923 -0.189910 0.024593 0.243276 -0.335037 -0.298030 0.192872 -0.345505 -0.454798 0.154672 0.416936 -0.363003 -0.666899 0.116804 0.278619 0.235607 0.263178 0.222746 0.276671 0.327590 0.298043 0.275569 0.296145 0.402815 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 Br O O O O O O N C C C C C C C C C C C -0.037145 -0.266297 -0.217079 -0.021703 -0.233992 -0.193923 -0.189910 0.024593 0.243276 0.179190 0.187895 0.192872 -0.068834 -0.127209 0.154672 0.416936 -0.064961 -0.095185 0.116804 0.00000 7.93743787e-01 8.56510893e-01 -5.68177365e-01 2.34703036e+02 -4.37801594e-01 1.81658710e+02 2.38286592e+01 -6.71925679e+00 9.02320026e+01 -6.7244 -0.0008 -0.0008 -0.0007 1.9985 3.3659 9.9634 14.6540 26.7777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2432 14.6272 26.7506 48.5770 57.0410 82.3380 93.3137 106.9396 138.0164 148.9811 167.3699 182.5006 204.1095 218.9006 263.7248 286.6163 317.7985 340.3250 370.2285 408.7903 434.5467 462.2445 495.8567 528.7355 578.8239 603.2490 606.4270 631.5925 663.7805 666.4510 699.1631 729.0788 731.0394 738.7053 776.4138 785.5293 836.0822 872.9683 874.1660 904.3229 966.0776 971.6388 999.0997 1011.6728 1034.6921 1050.6980 1090.3331 1098.4446 1126.0982 1152.6827 1162.4626 1209.1508 1220.9453 1235.6462 1255.7240 1266.3787 1281.7436 1320.5071 1347.3088 1355.1133 1372.9238 1393.7183 1412.8824 1452.1821 1461.5422 1469.9639 1474.7001 1583.5858 1606.6346 1631.0866 1642.2150 3014.6925 3023.8228 3056.1148 3085.7088 3100.5078 3145.2921 3166.2569 3189.0587 3195.0958 3522.5782 14.2342 9.2496 11.4967 9.1622 6.7145 6.2716 5.8329 3.5304 7.2395 5.9853 4.7556 5.1382 4.0046 8.0877 9.9398 7.5215 3.2553 9.9726 6.7945 3.8858 4.0745 4.6358 8.5596 4.4539 5.4857 2.9426 1.7984 3.6558 4.1825 6.6903 5.0883 2.2486 7.7410 5.9688 2.1552 4.4772 2.7811 5.4025 1.7046 2.1613 1.4810 1.9787 1.4051 4.3369 1.8183 4.9403 1.8307 2.6475 1.9353 1.3925 1.6941 6.4607 1.2165 3.8408 1.1749 1.4030 1.1827 2.6441 1.3259 1.3296 8.1068 8.4275 5.8410 1.1008 1.0892 1.2595 2.1547 8.4957 7.4127 10.9384 9.2654 1.0618 1.0589 1.0585 1.1004 1.1065 1.1098 1.0904 1.0961 1.0928 1.0644 0.0007 0.0012 0.0048 0.0127 0.0129 0.0251 0.0299 0.0238 0.0812 0.0783 0.0785 0.1008 0.0983 0.2283 0.4073 0.3640 0.1937 0.6805 0.5487 0.3826 0.4533 0.5836 1.2400 0.7336 1.0829 0.6309 0.3897 0.8592 1.0858 1.7508 1.4655 0.7042 2.4374 1.9190 0.7655 1.6277 1.1454 2.4257 0.7675 1.0414 0.8144 1.1006 0.8264 2.6152 1.1469 3.2133 1.2823 1.8821 1.4460 1.0901 1.3488 5.5653 1.0685 3.4551 1.0915 1.3257 1.1448 2.7165 1.4180 1.4386 9.0031 9.6449 6.8699 1.3677 1.3708 1.6035 2.7609 12.5525 11.2736 17.1458 14.7223 5.6857 5.7046 5.8249 6.1732 6.2672 6.4687 6.4408 6.5681 6.5731 7.7819 0.4907 0.6112 0.2603 0.6777 0.4765 0.8385 5.7979 0.9297 4.6410 1.0980 3.6847 5.1975 1.5194 3.9979 2.0334 0.2550 8.3329 7.8207 12.2429 3.2335 4.5799 18.1249 8.1774 2.3699 30.8288 33.3292 88.3530 23.7640 40.5643 6.6711 55.3416 14.0722 16.3918 14.1899 22.0450 2.7836 9.2447 31.9354 22.2579 8.4467 26.9874 21.0735 5.9187 143.7374 34.1273 350.3362 17.1033 26.5092 8.9989 14.4997 62.4958 448.3710 5.6102 71.5026 28.9561 37.7843 7.0063 63.9529 8.5087 4.7039 123.9874 19.1566 30.4182 8.9929 31.5085 27.3542 4.9801 11.6267 12.4848 210.1243 224.6428 7.3310 43.9668 14.2079 3.9669 8.3817 12.4915 1.3459 2.5276 11.1450 54.8338 35 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.24 0.13 0.02 -0.04 -0.08 -0.10 0.08 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