Gaussian 09 GINC-KIMIK2075 CBGUSER 000229909 EM64L-G09RevD.01 5-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 375.9113999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,1,2,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,13.1,14.1/rA:34BrBrOOOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s5s7;s6s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18125.inp" -scrdir="/scratch/" chk=000229909.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229909 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 17 18 9 11 10 12 13 15 14 16 15 16 10 19 20 21 22 13 23 24 14 25 26 27 28 29 30 17 18 31 32 33 34 1.94 1.9387 1.4454 1.4329 1.44 1.4382 1.4607 1.3753 1.4617 1.3694 1.2067 1.2087 1.5331 1.1042 1.106 1.1069 1.1074 1.5288 1.1086 1.1068 1.5309 1.1058 1.1087 1.1038 1.1072 1.1049 1.1036 1.4987 1.5013 1.1219 1.1098 1.1141 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 14 3 3 3 10 10 19 4 4 4 9 9 21 3 3 3 13 13 23 4 4 4 14 14 25 5 5 5 11 11 27 6 6 6 12 12 29 5 5 7 6 6 8 1 1 1 15 15 31 2 2 2 16 16 33 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 15 16 10 19 20 19 20 20 9 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 7 17 17 8 18 18 15 31 32 31 32 32 16 33 34 33 34 34 116.1787 115.4904 118.7074 118.4197 106.7269 112.3275 103.451 112.718 111.5601 109.6683 110.639 110.5756 101.8559 112.1011 111.426 109.7942 112.1078 101.1983 110.6853 111.9223 111.125 109.3936 107.2372 103.5171 112.1642 112.2281 112.1902 109.1972 106.9887 102.4717 110.674 113.4563 112.5269 110.2059 108.9937 101.3829 109.9954 113.3454 112.4244 110.1219 122.8295 106.9962 130.1683 123.1939 107.3176 129.4849 111.2224 108.7222 108.7272 109.0091 112.1348 106.8798 111.4217 108.3613 108.6579 110.0506 111.529 106.6533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 12 12 12 10 10 10 15 15 15 13 13 16 16 16 14 14 3 3 3 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 7 7 7 6 6 6 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 11 11 11 10 10 10 12 12 12 13 13 13 15 15 14 14 14 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 10 19 20 13 23 24 9 21 22 14 25 26 11 27 28 7 17 12 29 30 8 18 4 21 22 4 21 22 4 21 22 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 1 31 32 1 31 32 2 33 34 2 33 34 -108.9045 15.1074 133.2939 74.7458 -165.8335 -49.9479 -79.1179 45.6901 162.3317 105.3078 -135.8791 -18.2918 105.2086 -135.1979 -17.7106 8.0127 -171.1799 84.4854 -155.7262 -39.1947 2.9188 -176.4539 -164.2857 71.7775 -51.726 71.9434 -51.9934 -175.4969 -51.9577 -175.8945 60.602 -121.2673 126.4785 0.4932 125.8132 13.559 -112.4263 3.1826 -109.0716 124.9431 -162.932 84.9879 -40.7061 84.0408 -28.0394 -153.7334 -39.3484 -151.4285 82.8775 -149.173 90.9611 -27.1824 31.7148 -88.1511 153.7054 -156.7713 83.003 -35.1566 23.9088 -96.3169 145.5235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 204 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= 8994 LenP2D= 29117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 3.40D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00100 0.00144 0.00350 0.00502 0.00637 0.00785 0.01091 0.01298 0.01839 0.02524 0.03344 0.04390 0.04510 0.04991 0.05130 0.05204 0.05423 0.05597 0.05648 0.05723 0.05775 0.05843 0.05990 0.06723 0.06945 0.07385 0.07534 0.07848 0.08394 0.09276 0.10944 0.11146 0.11497 0.11658 0.11745 0.11895 0.13504 0.13689 0.13987 0.14094 0.14298 0.15949 0.16034 0.16069 0.16248 0.16531 0.16609 0.17289 0.21193 0.21960 0.22418 0.22651 0.22847 0.23788 0.24100 0.24803 0.25034 0.25251 0.25336 0.26459 0.28927 0.29097 0.29306 0.30091 0.31605 0.32143 0.32291 0.32526 0.32551 0.32603 0.32743 0.32850 0.32922 0.32950 0.33025 0.33036 0.33141 0.33187 0.33259 0.33321 0.33494 0.33707 0.34611 0.36391 0.39087 0.39561 0.40021 0.40528 0.48394 0.49477 0.52428 0.59791 0.86306 0.99730 3.11424 RFO step: Lambda=-1.52204582D-08. 1 2 0.00124010 0.00000077 0.00000039 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 R30 R31 R32 R33 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 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 3.79334 3.82726 2.78568 2.76212 2.78268 2.77909 2.83072 2.63890 2.83146 2.61606 2.35883 2.37198 2.90821 2.09219 2.09539 2.09169 2.08287 2.91327 2.08843 2.09718 2.90897 2.08869 2.09254 2.08338 2.08659 2.07854 2.08416 2.87203 2.86098 2.08534 2.07345 2.07470 2.07329 2.04169 2.00359 2.06903 2.03762 1.84168 1.94540 1.91033 1.93182 1.92999 1.90416 1.96466 1.93899 1.82970 1.90809 1.91065 1.90990 1.98493 1.81958 1.96030 1.88592 1.91842 1.88842 1.87171 1.88090 1.94796 1.91977 1.94071 1.90177 1.97533 1.79163 1.91181 1.93134 1.91975 1.93076 1.91596 1.82402 1.90654 1.93737 1.94375 1.93234 2.17038 1.88133 2.23021 2.16644 1.93202 2.18472 1.95698 1.83535 1.87190 1.90904 1.94205 1.94601 1.91132 1.84600 1.84830 1.93098 1.95360 1.96794 -2.54198 -0.44399 1.66404 1.54872 -2.68458 -0.64410 -1.31230 0.83422 2.89545 2.01875 -2.19822 -0.11076 1.71542 -2.48555 -0.43368 -0.03940 -3.13042 1.60782 -2.59651 -0.52815 0.01417 -3.12319 -2.99560 1.12387 -0.96808 1.18071 -0.98300 -3.07496 -0.93155 -3.09526 1.09597 -1.76406 2.51922 0.38064 2.50807 0.50816 -1.63042 0.45080 -1.54910 2.59550 3.06655 1.05875 -1.10291 1.02570 -0.98209 3.13943 -1.08260 -3.09040 1.03112 -2.61882 1.63546 -0.52229 0.57560 -1.45330 2.67213 -1.65678 2.59832 0.38751 1.48910 -0.53898 -2.74980 0.00001 0.00000 0.00001 -0.00001 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-0.00103 0.00007 -0.00006 -0.00006 0.00014 0.00008 0.00007 0.00042 0.00038 0.00039 -0.00026 -0.00033 -0.00036 -0.00020 -0.00022 0.00068 0.00062 0.00065 -0.00008 -0.00010 -0.00041 -0.00040 -0.00033 -0.00033 -0.00032 -0.00026 -0.00033 -0.00032 -0.00025 0.00057 0.00056 0.00068 0.00062 0.00061 0.00073 0.00063 0.00062 0.00074 -0.00032 -0.00035 -0.00028 -0.00035 -0.00038 -0.00030 -0.00027 -0.00030 -0.00022 0.00008 0.00006 0.00006 0.00005 0.00004 0.00003 0.00084 0.00085 0.00078 0.00082 0.00083 0.00076 0.00006 0.00000 0.00006 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00006 -0.00001 0.00007 -0.00004 0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00007 -0.00006 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00003 0.00003 0.00006 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00035 0.00035 0.00037 -0.00056 -0.00056 -0.00058 -0.00003 0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00023 0.00019 0.00019 0.00009 0.00011 0.00015 0.00012 0.00012 0.00019 0.00015 0.00024 0.00017 0.00022 0.00022 0.00015 0.00020 0.00020 0.00013 0.00019 -0.00023 -0.00021 -0.00019 -0.00021 -0.00020 -0.00018 -0.00018 -0.00017 -0.00015 -0.00020 -0.00020 -0.00017 -0.00019 -0.00019 -0.00016 -0.00018 -0.00018 -0.00015 0.00071 0.00077 0.00070 0.00073 0.00079 0.00072 -0.00023 -0.00023 -0.00019 -0.00027 -0.00027 -0.00023 0.00005 0.00003 -0.00003 -0.00001 -0.00011 -0.00006 -0.00009 -0.00012 -0.00016 0.00009 0.00006 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00007 0.00007 -0.00008 0.00002 0.00006 -0.00007 0.00004 0.00002 0.00011 0.00003 0.00002 -0.00008 -0.00004 -0.00004 0.00013 -0.00004 -0.00003 -0.00014 0.00005 0.00002 0.00007 0.00002 0.00002 -0.00009 -0.00001 -0.00002 0.00016 -0.00001 0.00002 -0.00015 0.00001 -0.00004 -0.00006 0.00009 0.00008 -0.00009 0.00003 -0.00005 0.00000 0.00011 -0.00011 -0.00001 -0.00004 0.00004 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00005 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00063 -0.00075 -0.00066 -0.00049 -0.00062 -0.00064 0.00010 0.00010 0.00009 0.00041 0.00035 0.00035 -0.00003 -0.00013 -0.00017 -0.00011 -0.00011 0.00082 0.00074 0.00078 0.00011 0.00005 -0.00017 -0.00023 -0.00011 -0.00011 -0.00017 -0.00005 -0.00012 -0.00018 -0.00006 0.00034 0.00035 0.00049 0.00041 0.00042 0.00055 0.00045 0.00045 0.00059 -0.00052 -0.00055 -0.00044 -0.00054 -0.00057 -0.00046 -0.00045 -0.00048 -0.00037 0.00079 0.00084 0.00076 0.00079 0.00084 0.00076 0.00061 0.00062 0.00059 0.00055 0.00056 0.00054 3.79339 3.82729 2.78565 2.76211 2.78257 2.77903 2.83063 2.63878 2.83130 2.61615 2.35889 2.37194 2.90823 2.09217 2.09540 2.09171 2.08287 2.91327 2.08843 2.09719 2.90900 2.08871 2.09254 2.08339 2.08661 2.07855 2.08417 2.87203 2.86096 2.08533 2.07344 2.07469 2.07329 2.04164 2.00362 2.06910 2.03768 1.84160 1.94541 1.91040 1.93176 1.93003 1.90418 1.96477 1.93902 1.82972 1.90800 1.91060 1.90987 1.98506 1.81953 1.96027 1.88578 1.91847 1.88844 1.87178 1.88093 1.94799 1.91968 1.94071 1.90176 1.97549 1.79162 1.91182 1.93118 1.91976 1.93073 1.91590 1.82412 1.90662 1.93728 1.94377 1.93230 2.17038 1.88144 2.23009 2.16643 1.93198 2.18476 1.95692 1.83534 1.87190 1.90904 1.94207 1.94606 1.91133 1.84599 1.84829 1.93099 1.95358 1.96796 -2.54260 -0.44474 1.66338 1.54823 -2.68520 -0.64474 -1.31219 0.83432 2.89553 2.01916 -2.19788 -0.11041 1.71539 -2.48568 -0.43385 -0.03951 -3.13052 1.60865 -2.59576 -0.52737 0.01428 -3.12314 -2.99577 1.12364 -0.96820 1.18060 -0.98318 -3.07501 -0.93167 -3.09544 1.09590 -1.76372 2.51956 0.38112 2.50848 0.50857 -1.62987 0.45125 -1.54865 2.59609 3.06603 1.05820 -1.10335 1.02516 -0.98266 3.13896 -1.08305 -3.09088 1.03075 -2.61804 1.63630 -0.52153 0.57639 -1.45247 2.67289 -1.65617 2.59894 0.38810 1.48965 -0.53842 -2.74926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.005823 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.402456e-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 R30 R31 R32 R33 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 17 18 9 11 10 12 13 15 14 16 15 16 10 19 20 21 22 13 23 24 14 25 26 27 28 29 30 17 18 31 32 33 34 2.0073 2.0253 1.4741 1.4617 1.4725 1.4706 1.498 1.3964 1.4983 1.3844 1.2482 1.2552 1.539 1.1071 1.1088 1.1069 1.1022 1.5416 1.1052 1.1098 1.5394 1.1053 1.1073 1.1025 1.1042 1.0999 1.1029 1.5198 1.514 1.1035 1.0972 1.0979 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 10 13 14 3 3 3 10 10 19 4 4 4 9 9 21 3 3 3 13 13 23 4 4 4 14 14 25 5 5 5 11 11 27 6 6 6 12 12 29 5 5 7 6 6 8 1 1 1 15 15 31 2 2 2 16 16 33 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 15 16 10 19 20 19 20 20 9 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 7 17 17 8 18 18 15 31 32 31 32 32 16 33 34 33 34 34 116.9805 114.7972 118.5469 116.7468 105.5204 111.463 109.4541 110.6854 110.5805 109.1002 112.5669 111.0957 104.834 109.3253 109.4721 109.4295 113.7283 104.254 112.3168 108.0551 109.9176 108.1987 107.2408 107.7679 111.61 109.9948 111.1947 108.9635 113.1778 102.6527 109.5384 110.6574 109.9937 110.6245 109.7764 104.5088 109.2366 111.0034 111.3684 110.7152 124.3534 107.7922 127.7814 124.1278 110.6965 125.1752 112.1264 105.1581 107.2522 109.3798 111.271 111.4984 109.5104 105.7683 105.9001 110.6372 111.9329 112.7548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 12 12 12 10 10 10 15 15 15 13 13 16 16 16 14 14 3 3 3 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 7 7 7 6 6 6 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 9 9 9 11 11 11 10 10 10 12 12 12 13 13 13 15 15 14 14 14 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 10 19 20 13 23 24 9 21 22 14 25 26 11 27 28 7 17 12 29 30 8 18 4 21 22 4 21 22 4 21 22 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 1 31 32 1 31 32 2 33 34 2 33 -145.6446 -25.439 95.3425 88.7352 -153.815 -36.9043 -75.1891 47.7971 165.8968 115.6659 -125.9488 -6.3463 98.2862 -142.4114 -24.8478 -2.2574 -179.3597 92.1215 -148.7689 -30.2607 0.8118 -178.9457 -171.6351 64.3932 -55.4671 67.6497 -56.322 -176.1823 -53.3737 -177.3454 62.7942 -101.0733 144.3405 21.8089 143.7017 29.1154 -93.4162 25.8292 -88.7571 148.7113 175.7004 60.6622 -63.1922 58.7685 -56.2698 179.8759 -62.0284 -177.0666 59.079 -150.0475 93.705 -29.9251 32.9795 -83.268 153.102 -94.9265 148.873 22.2027 85.3191 -30.8814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 375.9113999999999 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,1,2,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,13.1,14.1/rA:34BrBrOOOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s5s7;s6s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.989188 0.000000 6.726067 7.409030 0.000000 6.324999 7.058427 3.654955 0.000000 3.982597 5.786490 3.444354 5.157949 0.000000 4.873756 4.018876 5.708595 3.653072 5.657032 0.000000 3.187475 5.480890 3.904730 3.688062 2.268706 4.221306 0.000000 3.977276 3.149188 4.455504 4.088855 3.840917 2.269069 3.247444 0.000000 6.147672 6.558703 1.445430 2.445446 3.679219 4.350500 3.399174 3.442402 0.000000 6.110802 7.174553 2.390642 1.439991 4.106376 4.419443 3.091295 4.089532 1.533085 0.000000 6.129040 7.005173 1.432909 4.664550 2.403326 6.095101 3.662897 4.402969 2.443354 3.373002 0.000000 5.321983 5.969043 4.460447 1.438155 5.069583 2.436540 3.269307 3.303008 3.129964 2.434000 5.166436 0.000000 5.239812 6.981165 2.457549 4.755976 1.460688 6.172826 2.748803 4.569012 3.118220 3.451188 1.528849 5.075200 0.000000 5.693803 5.250726 4.828725 2.390959 5.584008 1.461702 4.147065 2.741176 3.390097 3.337436 5.518261 1.530877 5.746989 0.000000 2.848640 4.984301 3.979546 4.589280 1.375346 4.630047 1.206653 3.092024 3.706709 3.853101 3.333631 4.172691 2.440314 4.741602 0.000000 3.971880 2.852800 5.448171 4.275300 4.804442 1.369424 3.752852 1.208703 4.274952 4.634962 5.521120 3.167294 5.564697 2.432532 3.818691 0.000000 1.939983 3.873985 5.166250 5.673322 2.311464 4.703834 2.456680 3.014795 4.805662 5.140468 4.388480 4.978308 3.694623 5.231104 1.498741 3.595220 0.000000 3.710666 1.938671 6.845623 5.625588 5.657565 2.313715 4.630717 2.454124 5.737405 6.029820 6.755959 4.370326 6.646834 3.700669 4.571996 1.501323 3.899958 0.000000 5.292413 5.470005 2.126300 2.844112 3.176272 3.660251 2.930109 2.387446 1.104185 2.208412 2.529055 3.001116 3.076810 3.022805 3.033803 3.331777 3.907606 4.757715 0.000000 7.042165 6.950367 2.014037 2.674676 4.694352 4.528652 4.436524 3.873360 1.106038 2.195426 3.187391 3.490408 4.124984 3.408487 4.732213 4.620633 5.709742 6.117258 1.806831 0.000000 5.362252 7.011222 2.770551 2.102173 3.480725 4.585827 2.227982 4.107731 2.202840 1.106895 3.337697 2.621452 2.921188 3.774689 3.124071 4.641325 4.510540 5.899726 2.539300 3.124910 0.000000 7.117239 8.271422 2.598188 1.988745 4.852020 5.406745 4.008042 5.166617 2.194766 1.107384 3.772483 3.281551 3.921621 4.202431 4.774222 5.713375 6.136664 7.118374 3.127641 2.564048 1.811547 0.000000 7.101262 7.948877 1.974621 5.539927 3.210137 7.157951 4.688031 5.443231 3.290271 4.199109 1.108567 6.181208 2.198141 6.523158 4.317761 6.585001 5.320174 7.812862 3.538392 3.838379 4.223228 4.368865 0.000000 5.808119 6.169030 2.097309 4.960442 2.383520 5.706862 3.794832 3.778717 2.661855 3.864262 1.106815 5.237836 2.186810 5.315781 3.230361 4.966423 3.953922 6.131469 2.336868 3.281188 3.886970 4.458173 1.807986 0.000000 5.769836 6.614108 5.421125 2.008620 5.958509 2.923117 3.951938 4.240882 4.138322 3.196481 6.166451 1.105815 5.952435 2.201639 4.971638 3.876544 5.743111 4.852602 4.096935 4.445981 3.290405 3.838327 7.162542 6.304434 0.000000 4.288335 5.456128 4.322789 2.121450 4.207365 2.579144 2.240575 2.892555 3.151627 2.518072 4.741894 1.108690 4.398379 2.203369 3.179315 2.869524 3.986627 3.974881 2.807406 3.810016 2.260926 3.507227 5.808363 4.795756 1.805074 0.000000 5.771057 7.773912 3.267048 5.758976 2.012049 7.237161 3.572248 5.577725 4.146591 4.413202 2.213408 6.115706 1.103792 6.842973 3.166977 6.577129 4.277662 7.574107 4.162940 5.106515 3.825227 4.729881 2.394300 2.894416 6.942467 5.402346 0.000000 5.249177 7.267418 2.510915 4.039357 2.121694 5.904790 2.333099 4.667603 2.911127 2.741942 2.204641 4.441346 1.107240 5.355407 2.541410 5.510543 4.001559 6.640053 3.066496 3.969989 2.026932 3.147459 2.916942 2.975436 5.203460 3.796023 1.813449 0.000000 6.619910 5.914658 5.678063 2.899616 6.682328 1.998722 5.186979 3.719918 4.235728 4.089547 6.494985 2.214715 6.786836 1.104902 5.833733 3.230824 6.291650 4.285798 4.011271 4.041688 4.634413 4.787865 7.456607 6.310724 2.437588 3.100333 7.881812 6.345998 0.000000 6.002765 5.258383 4.135808 2.541253 5.270817 2.111349 4.259702 2.486439 2.732767 3.143864 4.855286 2.202397 5.347960 1.103626 4.664068 2.606583 5.185780 4.032486 2.355133 2.563156 3.758219 3.985529 5.797747 4.572584 3.095048 2.730323 6.450221 5.109109 1.810467 0.000000 2.533621 2.971484 5.108643 5.567838 2.835020 4.105187 2.982423 2.197301 4.598185 5.166583 4.436880 4.815935 4.119883 4.738272 2.144781 2.845895 1.121854 3.173021 3.565716 5.347025 4.755049 6.215998 5.393114 3.778913 5.661623 3.973531 4.840640 4.489066 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6.807712 5.230314 5.718524 2.688548 6.799227 2.068967 5.573614 3.741294 4.250921 3.974375 6.603217 2.189337 7.152484 1.099917 6.038815 3.264768 6.297698 4.417147 4.088683 4.015768 4.592176 4.613547 7.525239 6.373377 2.508376 3.112080 8.225756 7.113287 0.000000 5.737419 4.904619 4.517538 2.716065 5.194921 2.133145 4.399176 2.413680 3.081307 3.409240 5.124308 2.196179 5.658958 1.102892 4.593006 2.561786 4.827368 4.031800 2.617291 2.915176 3.992277 4.264066 6.099893 4.749638 3.105760 2.552235 6.685855 5.810329 1.812287 0.000000 2.530937 5.087670 5.186774 5.487011 2.894665 4.245084 2.973634 2.104655 4.558150 5.274500 4.780479 4.610382 4.263799 4.497144 2.154208 3.138400 1.103515 3.861136 3.457843 5.115135 5.057952 6.331642 5.819152 4.380407 5.364217 3.763193 4.933547 4.637555 5.564371 4.046275 0.000000 2.557301 6.636099 5.659220 6.791561 2.440055 6.016248 3.318772 3.923036 5.483811 6.260453 4.880593 6.069303 3.919320 6.195823 2.173395 4.918385 1.097223 5.450284 4.485348 6.181170 5.849722 7.234284 5.752457 4.613209 6.798405 5.088151 4.220026 4.362957 7.279990 5.721609 1.819093 0.000000 3.577960 2.552581 7.877617 6.477231 6.256771 3.274685 5.396388 2.680351 6.792920 7.008710 7.885475 5.096755 7.515596 4.555360 5.181997 2.160807 4.133660 1.097884 5.801052 7.142901 6.867713 8.089445 8.978019 7.479009 5.307624 4.664645 8.296118 7.653098 5.321815 4.699453 3.447055 4.803263 0.000000 4.823787 2.554026 8.232435 5.997055 7.303465 2.468809 6.018876 3.320302 6.962502 6.871393 8.550698 4.568159 8.361315 3.952514 6.138746 2.176385 5.431904 1.097138 6.147349 7.211549 6.830496 7.870933 9.650766 8.223062 4.475455 4.488483 9.274328 8.356471 4.432484 4.467541 4.732282 6.282714 1.827802 0.000000 0.2682678 0.1362794 0.1046675 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= 212 212 212 212 212 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 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= 8797 LenP2D= 28023. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 4.11D-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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -867.372344904495 -867.316602370834 0.055742533661 -867.556798473803 -0.240196102969 -867.577981320311 -0.021182846508 -867.670643681550 -0.092662361239 -867.673102987402 -0.002459305852 -867.673270796736 -0.000167809334 -867.673305634415 -0.000034837679 -867.673310877390 -0.000005242975 -867.673311710282 -0.000000832893 -867.673311732742 -0.000000022459 -867.673311734534 -0.000000001793 -867.673311734685 -0.000000000151 -867.673311734753 -0.000000000069 -867.673311735 14 8.472078037886e+02 -4.886931709589e+03 1.739903157186e+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= 402653184 MDV= 137868096 LenX= 137868096 LenY= 137821859 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. -5.21201385e-02 -2.57847554e-01 -2.38552857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 8 8 8 8 8 8 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 0.006135100 -0.014025789 0.015482235 -0.007109648 -0.014791357 -0.013622320 -0.004329266 0.014138205 -0.007517207 0.009076010 0.012987876 0.008922640 -0.009550453 -0.014479628 -0.006699153 0.016987776 -0.013908506 0.004808937 0.036165353 0.025906090 0.046859837 -0.051907391 0.019900473 -0.032885904 0.001626008 0.007685945 -0.000259851 0.001579902 0.011320735 0.002029346 -0.009623405 0.017069200 -0.008144537 0.005195931 0.002202954 0.007972887 -0.013194371 -0.001326679 0.000845931 0.010835397 0.002077758 0.000931826 -0.031970283 -0.026351608 -0.035631364 0.045241857 -0.013077347 0.025347220 -0.001926112 -0.006341549 -0.026784916 0.015317493 -0.007835732 0.018939598 0.000638179 -0.001709186 -0.000144827 0.006850371 -0.002295896 0.005457865 0.000420182 0.001653668 -0.002104757 -0.006574861 -0.002896860 -0.006373344 -0.002741664 -0.007867811 0.000534593 -0.003189134 -0.003918274 0.000441501 0.002779702 -0.008252181 -0.001495314 0.002095508 0.000549719 -0.001795117 0.001028457 0.005198963 -0.000413656 -0.002296893 0.000077479 -0.003885301 -0.004732784 0.005945897 -0.000003957 -0.001882663 0.000686137 0.002133272 -0.006068724 0.000733015 0.010233444 0.003764698 0.004831082 0.006067746 -0.001266135 0.002473920 -0.006911514 -0.007374136 0.003639289 -0.002335838 0.051907391 0.013954648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.700940243757 -867.700951137625 -0.000010893868 -867.700950972605 0.000000165020 -867.700951237731 -0.000000265126 -867.700951251532 -0.000000013801 -867.700951264682 -0.000000013150 -867.700951264802 -0.000000000120 -867.700951264812 -0.000000000010 -867.700951264835 -0.000000000024 -867.700951265 9 8.461543608384e+02 -4.735542889447e+03 1.664884078486e+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= 402653184 MDV= 137868096 LenX= 137868096 LenY= 137821859 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 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 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-0.22725 0.53712 0.06825 0.05334 0.21193 0.03634 -0.01221 0.33733 0.18492 0.11998 -0.31646 -0.01016 -0.30793 0.24662 0.40726 -0.01588 -0.09161 -0.08326 -0.04095 -0.15135 0.48046 -0.05913 -0.31767 -0.15389 -0.03928 -0.02662 -0.05017 -0.03119 -0.34029 -0.18556 0.03714 0.08286 0.15744 -0.81784 0.11850 -1.13602 -0.16478 0.14020 0.39292 -0.54098 0.84531 -0.46358 -1.14793 0.58039 0.26400 -0.46595 -0.63984 -1.39078 0.39858 0.62829 -0.08018 0.18753 0.65458 0.21848 0.54420 0.37574 0.22975 -0.69892 0.18935 0.04521 -0.31629 -0.22325 0.08450 0.05453 -0.10530 0.12384 -0.02438 -0.02086 0.03979 -0.08743 0.02822 -0.00713 -0.03698 0.03137 -0.11829 0.00543 0.01228 0.01942 -0.00421 -0.04412 -0.01004 0.01768 0.00351 0.00665 -0.00271 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 O 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 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 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 1.21382 0.76955 1.33727 1.22712 1.08252 0.53692 0.44991 0.30542 0.02810 0.02619 0.02280 1.21605 0.76991 1.26113 1.30408 1.07609 0.45855 0.51001 0.30643 0.02420 0.02204 0.02097 1.13237 0.85942 0.94307 0.90513 0.95466 1.17357 1.28644 0.16839 0.39961 0.45345 1.13239 0.85941 0.94506 0.90401 1.03735 1.02776 1.34314 0.27131 0.25703 0.49308 1.13242 0.85927 0.95299 0.89088 1.14970 1.07310 1.18802 0.33903 0.28698 0.39410 1.13242 0.85926 0.95549 0.88906 1.19334 0.98858 1.22875 0.37611 0.16454 0.44818 1.13253 0.85914 0.97445 0.86825 1.10349 1.21243 1.06166 0.37654 0.35301 0.29301 1.13250 0.85920 0.97057 0.86933 1.04819 1.30466 1.03138 0.24829 0.44876 0.35192 1.17444 0.81418 0.75116 0.60822 0.73296 0.92361 0.92646 0.03152 0.16127 0.13350 1.17444 0.81412 0.75132 0.61135 0.70766 0.95794 0.91504 0.06532 0.20809 0.12008 1.17442 0.81422 0.74903 0.59626 0.82493 0.88836 0.87592 0.10678 0.14503 0.11574 1.17440 0.81418 0.74725 0.61714 0.95639 0.72825 0.90854 0.15161 0.05620 0.13309 1.17446 0.81413 0.75342 0.61856 0.91360 0.69297 0.97060 0.15084 0.04217 0.15304 1.17447 0.81407 0.75671 0.61967 0.96198 0.66934 0.94129 0.18221 0.05598 0.12416 1.17466 0.81404 0.81299 0.19726 0.75522 0.89234 0.78357 0.08382 0.00638 0.11003 1.17465 0.81406 0.81260 0.19739 0.81406 0.87095 0.75124 0.04494 -0.01075 0.14221 1.17435 0.81411 0.72023 0.90018 0.98947 0.82581 0.81361 0.28315 0.11938 0.16345 1.17438 0.81414 0.72506 0.87789 0.92605 0.87846 0.81414 0.23967 0.14622 0.17174 0.51810 0.27178 0.51419 0.27039 0.51151 0.25989 0.51447 0.24795 0.51301 0.25710 0.50950 0.27581 0.51487 0.25598 0.51098 0.24312 0.51314 0.25888 0.50387 0.23796 0.51321 0.23674 0.51017 0.25044 0.49237 0.14685 0.50530 0.18716 0.50332 0.18381 0.50488 0.18874 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 O O O O O O 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 0.000383 0.030545 -0.276092 -0.270545 -0.266492 -0.235738 -0.234514 -0.264799 -0.257320 -0.325366 -0.290682 -0.287041 -0.283790 -0.299880 0.369681 0.388626 -0.803728 -0.767744 0.210120 0.215423 0.228602 0.237576 0.229885 0.214690 0.229157 0.245905 0.227982 0.258166 0.250046 0.239387 0.360778 0.307537 0.312868 0.306376 0.00000 -7.43068771e-01 6.07281150e-02 -4.87125825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8887 0.1544 -1.2382 2.2636 -117.7800 -134.8065 -127.9255 -4.7621 8.2205 -6.0198 9.0573 -7.9691 -1.0882 -4.7621 8.2205 -6.0198 -180.6637 33.2923 -22.2768 -53.1529 51.9031 -8.8748 -30.8294 28.4467 -4.1181 -14.8006 -4381.5928 -4689.2571 -937.2744 761.8836 288.2189 819.8201 -75.9459 242.5605 -47.9048 -1515.7984 -883.4905 -876.6685 -69.9136 115.4395 239.3827 0 -867.7009513 4.315E-9 1.35E-5 6.7339069,-5.9248661,-0.8090408,-3.5405232,6.1117464,-4.4755782 C01 [X(C10H16Br2O6)] -0.7430688 0.0607281 -0.4871258 @ -0.000003787 -0.000001452 0.000004489 -0.000003879 -0.000007053 -0.000003166 -0.000003754 0.000018947 -0.000015298 -0.000014588 -0.000010042 -0.000000200 0.000015704 0.000019421 0.000025670 0.000007773 0.000034569 0.000002300 0.000018300 0.000015556 0.000018662 0.000020355 -0.000001382 0.000003508 -0.000000951 -0.000016716 -0.000000294 0.000036805 -0.000008414 0.000007249 0.000014953 0.000005746 0.000018139 -0.000006082 0.000021173 -0.000002994 0.000009137 -0.000026355 -0.000012386 0.000011886 -0.000043370 0.000006016 -0.000045497 -0.000005622 -0.000049439 -0.000043759 -0.000023323 -0.000006746 -0.000000985 0.000000560 -0.000007731 -0.000004101 0.000001911 0.000003502 0.000001123 0.000002321 0.000001631 0.000002612 0.000002471 0.000001718 -0.000000404 0.000000933 0.000001579 0.000002177 -0.000000672 -0.000001073 0.000001534 0.000003697 0.000007991 0.000002185 0.000004235 -0.000005325 0.000002126 -0.000007993 0.000001481 0.000000410 -0.000002832 -0.000001471 0.000000825 0.000012667 -0.000002738 -0.000001673 0.000006918 0.000003258 -0.000001385 0.000000750 -0.000000779 0.000000730 0.000001241 -0.000000541 -0.000003202 0.000005658 0.000005404 -0.000003597 0.000004737 0.000000259 -0.000005678 -0.000001848 -0.000001134 -0.000005312 -0.000006440 -0.000001539 375.9113999999999 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,1,2,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,13.1,14.1/rA:34BrBrOOOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s5s7;s6s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000229909 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H16Br2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.9113999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,1,2,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,13.1,14.1/rA:34BrBrOOOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s5s7;s6s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9977.inp" -scrdir="/scratch/" chk=000229909-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 000229909 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000062 0.123175 0.029472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.391793e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.8035238455 214 486 214 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 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 0 375.9113999999999 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,1,2,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,13.1,14.1/rA:34BrBrOOOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s5s7;s6s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.012418 0.000000 6.626431 8.921325 0.000000 6.483352 7.236359 3.732378 0.000000 4.100531 7.847982 3.433595 5.572223 0.000000 5.192169 3.595330 6.236981 3.751230 6.202545 0.000000 3.255554 7.269020 3.576018 4.123063 2.339959 4.921204 0.000000 3.841470 3.586858 5.439842 4.513219 4.427174 2.332754 3.875707 0.000000 6.116568 7.668178 1.474116 2.505209 3.705655 4.838557 3.306236 4.312950 0.000000 6.314114 8.024010 2.399059 1.472531 4.620382 4.743377 3.420982 4.844175 1.538959 0.000000 6.348294 9.005791 1.461652 4.936070 2.537387 6.791153 3.629489 5.495699 2.502902 3.685409 0.000000 5.399489 6.010992 4.484283 1.470629 5.371534 2.485051 3.690335 3.458214 3.164470 2.479433 5.407754 0.000000 5.355726 9.017460 2.515264 5.453367 1.497954 6.950521 2.831448 5.475167 3.347024 4.213780 1.541637 5.634994 0.000000 5.748363 4.869321 5.085008 2.423702 5.785512 1.498344 4.553252 2.779083 3.626587 3.482118 5.841640 1.539362 6.243079 0.000000 2.938953 7.006239 3.826417 4.935800 1.396446 5.207533 1.248240 3.613319 3.663256 4.227443 3.420317 4.449572 2.488612 4.970430 0.000000 4.230004 2.905517 6.266178 4.551613 5.517996 1.384359 4.548005 1.255196 5.002461 5.216023 6.523271 3.277275 6.507690 2.455302 4.535846 0.000000 2.007350 6.055367 5.142912 5.810419 2.357310 5.031983 2.488460 3.096552 4.765177 5.391251 4.629155 5.012701 3.777967 5.202598 1.519810 4.023403 0.000000 4.341323 2.025300 7.702768 5.904226 6.561402 2.385364 5.572891 2.461112 6.482083 6.623760 7.875630 4.527751 7.697723 3.783250 5.498232 1.513963 4.669390 0.000000 5.142985 6.789330 2.143156 2.841901 3.009938 4.212363 2.652436 3.317478 1.107142 2.190405 2.607279 2.954348 3.104422 3.250089 2.804414 4.131497 3.734980 5.576965 0.000000 6.924237 7.649830 2.119271 2.731591 4.509672 4.931365 4.332312 4.551489 1.108835 2.190347 3.053883 3.524353 4.183254 3.606370 4.565477 5.198136 5.499648 6.711207 1.805186 0.000000 5.697958 8.213899 2.667334 2.137009 4.260225 4.977700 2.704204 4.948138 2.172785 1.106873 3.758809 2.680526 3.875998 3.949576 3.716282 5.320654 4.972572 6.618954 2.497426 3.098707 0.000000 7.360474 9.011525 2.591846 2.052867 5.401628 5.674282 4.352046 5.900387 2.171206 1.102207 4.034966 3.361657 4.735279 4.324887 5.167236 6.249889 6.413498 7.664522 3.094978 2.538391 1.803244 0.000000 7.341936 10.053594 2.037951 5.751018 3.384069 7.846948 4.608937 6.574940 3.342262 4.428619 1.105151 6.378310 2.157334 6.831609 4.408480 7.610350 5.616785 8.970903 3.643733 3.732895 4.532195 4.543766 0.000000 6.306425 8.381134 2.144750 5.139118 2.587449 6.490227 3.977643 5.006661 2.671102 4.107377 1.109779 5.477037 2.184936 5.615531 3.515489 6.114669 4.429547 7.454868 2.526668 2.942694 4.342741 4.573370 1.794173 0.000000 5.743631 6.260739 5.421101 2.092003 6.256536 2.724928 4.335190 4.177100 4.175303 3.229545 6.399009 1.105289 6.524543 2.180564 5.213986 3.709688 5.710517 4.697372 4.021768 4.544887 3.264709 3.954021 7.350037 6.539127 0.000000 4.390447 5.991022 4.160254 2.142055 4.466532 2.770300 2.640434 3.051191 3.007415 2.518225 4.882417 1.107324 4.851160 2.197348 3.428868 3.104382 4.020646 4.322894 2.539619 3.648990 2.343531 3.558068 5.907720 4.999403 1.800915 0.000000 5.919296 9.828373 3.382570 6.542734 2.045190 7.972798 3.747302 6.355315 4.374020 5.269365 2.188898 6.733298 1.102477 7.310978 3.247409 7.440208 4.345621 8.565369 4.157783 5.129138 4.916166 5.706249 2.332643 2.726897 7.614873 5.927883 0.000000 5.300205 9.313695 2.564329 5.136718 2.137617 6.952413 2.457057 5.751241 3.383106 3.840959 2.181719 5.359416 1.104178 6.219856 2.587467 6.642368 4.053046 7.815942 3.277866 4.373282 3.271355 4.308179 2.725052 3.048452 6.127213 4.551836 1.814457 0.000000 6.807712 5.230314 5.718524 2.688548 6.799227 2.068967 5.573615 3.741293 4.250922 3.974375 6.603218 2.189338 7.152484 1.099917 6.038815 3.264768 6.297698 4.417146 4.088683 4.015768 4.592177 4.613547 7.525240 6.373377 2.508376 3.112080 8.225756 7.113287 0.000000 5.737420 4.904620 4.517537 2.716065 5.194920 2.133146 4.399176 2.413680 3.081307 3.409240 5.124308 2.196179 5.658958 1.102892 4.593006 2.561787 4.827368 4.031799 2.617290 2.915176 3.992277 4.264065 6.099893 4.749638 3.105761 2.552235 6.685854 5.810329 1.812287 0.000000 2.530937 5.087670 5.186773 5.487011 2.894665 4.245084 2.973634 2.104656 4.558151 5.274500 4.780479 4.610382 4.263799 4.497144 2.154208 3.138399 1.103514 3.861136 3.457842 5.115135 5.057952 6.331642 5.819152 4.380408 5.364217 3.763192 4.933547 4.637555 5.564371 4.046275 0.000000 2.557301 6.636099 5.659220 6.791562 2.440056 6.016248 3.318772 3.923037 5.483812 6.260453 4.880593 6.069303 3.919320 6.195823 2.173395 4.918385 1.097223 5.450284 4.485347 6.181170 5.849721 7.234284 5.752457 4.613210 6.798405 5.088150 4.220026 4.362958 7.279990 5.721609 1.819093 0.000000 3.577959 2.552582 7.877616 6.477231 6.256770 3.274684 5.396387 2.680352 6.792920 7.008710 7.885475 5.096755 7.515595 4.555360 5.181996 2.160806 4.133659 1.097885 5.801052 7.142901 6.867712 8.089444 8.978019 7.479009 5.307623 4.664644 8.296117 7.653098 5.321814 4.699453 3.447055 4.803262 0.000000 4.823787 2.554026 8.232435 5.997055 7.303465 2.468809 6.018877 3.320302 6.962502 6.871394 8.550698 4.568160 8.361315 3.952514 6.138746 2.176385 5.431903 1.097138 6.147349 7.211549 6.830497 7.870933 9.650767 8.223063 4.475455 4.488483 9.274327 8.356472 4.432484 4.467542 4.732281 6.282714 1.827802 0.000000 C10H16Br2O6 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 0 375.9113999999999 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,1,2,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,13.1,14.1/rA:34BrBrOOOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s5s7;s6s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2682678 0.1362794 0.1046675 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= 8797 LenP2D= 28023. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 4.11D-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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -867.392207196815 -867.232889926019 0.159317270795 -867.534262225792 -0.301372299773 -867.589200628187 -0.054938402395 -867.694882028109 -0.105681399923 -867.700277569043 -0.005395540933 -867.700619708689 -0.000342139646 -867.700933975794 -0.000314267105 -867.700958821562 -0.000024845768 -867.700960212240 -0.000001390678 -867.700960325259 -0.000000113019 -867.700960332861 -0.000000007602 -867.700960333961 -0.000000001100 -867.700960334024 -0.000000000063 -867.700960334026 -0.000000000001 -867.700960334 15 8.461543493691e+02 -4.735543027507e+03 1.664884193959e+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=269605860. 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. 105 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 1.99D+02 4.66D+00. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 6.80D+01 1.37D+00. 102 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 3.19D-01 5.19D-02. 102 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.39D-04 1.18D-03. 68 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 1.17D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 1.79D-12 1.53D-07. 1 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 4.35D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.202 11.956 141.572 -8.315 1.882 139.087 274.295 8.473 218.841 -18.351 15.382 268.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2660.200S Fri Jan 5 02:15:15 2018 -18.83371 -18.82777 -18.79021 -18.78421 -18.77310 -18.77087 -10.06166 -10.05495 -9.97854 -9.97265 -9.96797 -9.96792 -9.96573 -9.95338 -9.94802 -9.94275 -1.03638 -1.02882 -0.95873 -0.95464 -0.94337 -0.93427 -0.77605 -0.77024 -0.72743 -0.71725 -0.68663 -0.66776 -0.64900 -0.60287 -0.57956 -0.54545 -0.52474 -0.52120 -0.48110 -0.47465 -0.46291 -0.45962 -0.45115 -0.44664 -0.43649 -0.43006 -0.42607 -0.41961 -0.40675 -0.40512 -0.39108 -0.38713 -0.37605 -0.37465 -0.35810 -0.35729 -0.35217 -0.34179 -0.33563 -0.32272 -0.31431 -0.28644 -0.28424 -0.27494 -0.26955 -0.26535 -0.25788 -0.25588 -0.25398 -0.25251 -0.25039 -0.22078 -0.20934 -0.11234 -0.08812 -0.04554 -0.03262 0.00407 0.02935 0.03285 0.03527 0.03794 0.04554 0.04926 0.05706 0.05884 0.08080 0.08450 0.08930 0.09961 0.10372 0.11233 0.11665 0.12265 0.12967 0.13402 0.13510 0.13847 0.14710 0.15004 0.15631 0.15679 0.16670 0.17248 0.18059 0.18860 0.19297 0.19925 0.21071 0.21566 0.21892 0.22793 0.24293 0.25006 0.26148 0.26830 0.27472 0.27489 0.28476 0.28691 0.30464 0.30616 0.31120 0.31543 0.32381 0.33030 0.33457 0.34305 0.35214 0.35890 0.36748 0.38233 0.39052 0.39598 0.40097 0.40938 0.41754 0.42342 0.43088 0.43514 0.44733 0.45249 0.45985 0.47223 0.47728 0.48214 0.49888 0.51501 0.51934 0.54523 0.58123 0.60282 0.66530 0.67562 0.70426 0.71376 0.74413 0.75904 0.77973 0.78881 0.80178 0.81857 0.83019 0.84975 0.86333 0.86810 0.88364 0.90662 0.90821 0.91200 0.94556 0.95733 0.97049 0.98301 1.00774 1.02718 1.03670 1.04252 1.05719 1.06631 1.10073 1.10849 1.11098 1.13708 1.14805 1.14920 1.18777 1.20748 1.23298 1.23712 1.26802 1.30400 1.33279 1.36878 1.63700 1.64841 1.68132 1.69596 1.71144 1.72567 6.15674 6.29966 22.33613 22.34995 22.43707 22.46086 22.48842 22.55809 22.57004 22.57509 22.58978 22.61524 41.47167 41.48419 41.50360 41.50970 41.51811 41.52743 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 O O O O O O 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 0.000339 0.030508 -0.276141 -0.270590 -0.266511 -0.235747 -0.234550 -0.264769 -0.257183 -0.325412 -0.290681 -0.287035 -0.283758 -0.299804 0.369698 0.388527 -0.803596 -0.767700 0.210079 0.215424 0.228639 0.237577 0.229878 0.214685 0.229142 0.245908 0.227956 0.258172 0.250025 0.239391 0.360774 0.307499 0.312883 0.306375 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 O O O O O O C C C C C C C C C C 0.000339 0.030508 -0.276141 -0.270590 -0.266511 -0.235747 -0.234550 -0.264769 0.168319 0.140804 0.153882 0.188015 0.202371 0.189612 0.369698 0.388527 -0.135323 -0.148443 0.00000 -5.04698709e-01 3.17293014e-01 6.61647219e-01 1.92202455e+02 1.19556282e+01 1.41571821e+02 -8.31491376e+00 1.88248836e+00 1.39087373e+02 -4.8489 -1.6574 -0.0008 -0.0004 0.0002 3.7977 9.0481 12.0108 18.3295 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 7.7506 11.7606 18.2121 28.1968 42.2954 50.5237 55.4893 63.8949 69.9773 82.9644 110.0813 130.5750 141.0288 154.6979 175.6472 199.1954 226.5431 276.7784 286.4158 302.1962 313.5357 339.2531 360.9605 386.2906 442.4853 457.9728 478.2211 507.6168 542.0673 638.0403 641.6578 664.7290 722.4026 750.4171 777.3839 800.0588 814.4786 831.5047 876.3072 898.6069 898.9958 904.3318 948.0788 955.8829 1005.9461 1027.9703 1050.5164 1058.1909 1066.6251 1073.4546 1088.7183 1095.6894 1123.5715 1147.1115 1195.3693 1197.3662 1218.8614 1222.7169 1229.8053 1244.5184 1272.4019 1274.4336 1279.8021 1284.1196 1323.6476 1329.3587 1348.6151 1358.4800 1378.5319 1383.7508 1425.4288 1429.9620 1430.9448 1440.5863 1456.9858 1467.7962 1482.5497 1488.3531 1623.7632 1653.1191 2968.2510 2977.1481 2989.7798 3006.6943 3029.5114 3034.6200 3034.9201 3047.2090 3058.6742 3059.6098 3085.6776 3099.2210 3109.9985 3135.0969 3151.5993 3182.1055 7.8901 14.1216 13.4000 6.3363 5.7583 5.9356 7.2653 4.9233 7.1783 5.8051 2.9724 3.8895 3.0962 5.7864 4.6050 3.3362 4.6877 3.3665 3.4197 4.5616 3.3528 3.5964 3.3909 5.1714 2.1976 3.9364 3.7368 7.3126 3.4470 5.9007 4.8799 4.8076 6.7626 3.5746 2.0009 1.1636 1.9012 3.6473 4.0494 1.9414 1.8184 3.2843 6.4745 3.3466 2.8123 3.9640 2.9418 3.7827 3.8344 3.2168 1.4540 2.2235 2.0171 1.7849 1.4132 1.2043 1.3907 1.1172 1.2568 1.8477 1.3403 1.1098 1.1227 1.1052 1.2409 1.2202 1.2424 1.2292 1.2841 1.2966 1.1016 1.0904 1.1172 1.0871 1.0971 1.0783 1.0837 1.0820 9.1524 9.8365 1.0572 1.0618 1.0577 1.0618 1.0592 1.0729 1.0925 1.0605 1.1056 1.0995 1.0557 1.1049 1.1082 1.1088 1.1029 1.1126 0.0003 0.0012 0.0026 0.0030 0.0061 0.0089 0.0132 0.0118 0.0207 0.0235 0.0212 0.0391 0.0363 0.0816 0.0837 0.0780 0.1417 0.1519 0.1653 0.2454 0.1942 0.2439 0.2603 0.4547 0.2535 0.4864 0.5035 1.1102 0.5968 1.4153 1.1838 1.2516 2.0793 1.1860 0.7124 0.4388 0.7431 1.4858 1.8321 0.9236 0.8659 1.5825 3.4288 1.8016 1.6767 2.4680 1.9128 2.4957 2.5702 2.1839 1.0154 1.5728 1.5003 1.3838 1.1897 1.0173 1.2173 0.9841 1.1199 1.6861 1.2785 1.0621 1.0834 1.0737 1.2810 1.2705 1.3313 1.3366 1.4377 1.4627 1.3188 1.3136 1.3478 1.3293 1.3721 1.3688 1.4034 1.4122 14.2177 15.8379 5.4879 5.5451 5.5705 5.6556 5.7277 5.8213 5.9286 5.8019 6.0943 6.0645 5.9223 6.2529 6.3152 6.4209 6.4540 6.6377 0.8856 0.2839 1.4742 1.3318 2.0437 0.2079 1.0311 0.0988 0.2042 0.9363 2.4101 7.0545 0.1899 1.5676 14.1786 6.1464 12.8479 5.5355 21.0174 0.9151 14.6964 15.4234 17.1961 3.6083 7.3010 1.9032 23.6944 25.1327 7.3637 7.2845 16.3793 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