Gaussian 09 GINC-KIMIK2065 CBGUSER 000256736 EM64L-G09RevD.01 23-Feb-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 376.00059999999974 0 1 AuxInfo=1/0/N:19,20,17,15,16,13,18,12,11,9,6,8,5,7,4,3,14,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;s5;s6;s3s6;s1s4s8;s4;s7s11;s5;s2s7;s6;s8;s13;s14s17;s15;s16s19;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2630.inp" -scrdir="/scratch/" chk=000256736.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 000256736 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 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 3 4 4 5 5 6 6 6 7 7 8 8 9 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 10 14 4 5 9 10 11 7 13 8 9 15 12 14 10 16 21 12 22 23 17 24 18 19 25 20 26 18 27 28 20 29 30 1.9193 1.9157 1.4401 1.4679 1.3894 1.3937 1.4548 1.4177 1.4151 1.4272 1.4134 1.4385 1.452 1.4149 1.4178 1.4388 1.0936 1.3517 1.0934 1.0932 1.3855 1.0925 1.386 1.3665 1.0893 1.3678 1.0917 1.4071 1.0899 1.0916 1.4308 1.0893 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 10 3 3 7 8 8 9 5 5 12 6 6 10 3 3 6 1 1 4 4 4 12 7 7 11 5 5 17 2 2 7 6 6 19 8 8 20 13 13 18 14 14 17 15 15 20 16 16 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 9 9 10 11 11 7 13 13 9 15 15 12 14 14 10 16 16 6 21 21 4 8 8 12 22 22 11 23 23 17 24 24 7 18 18 19 25 25 20 26 26 18 27 27 17 28 28 20 29 29 19 30 30 119.5139 119.2522 121.2339 118.8351 118.0848 123.0801 119.8698 120.906 119.2242 119.783 119.4778 120.7392 118.9272 118.3516 122.7212 117.8271 118.2028 123.9701 121.7006 119.985 118.3144 119.3382 118.0598 122.602 121.9681 118.3601 119.6718 121.6361 118.319 120.0448 121.0357 119.3605 119.6037 120.7744 117.2483 121.9773 120.6051 118.3112 121.0837 120.882 119.371 119.747 120.2045 120.4374 119.3581 119.2067 121.2515 119.5418 120.1062 121.2478 118.646 120.7261 120.8177 118.4562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 10 10 3 3 13 13 3 3 7 7 9 9 15 15 8 8 15 15 8 8 9 9 5 5 14 14 5 5 12 12 6 6 16 16 6 6 10 10 4 4 22 22 5 5 24 24 2 2 7 7 6 6 25 25 8 8 26 26 13 13 27 27 15 15 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 10 11 10 11 7 13 7 13 6 21 6 21 1 8 1 8 12 22 12 22 12 14 12 14 17 24 17 24 10 16 10 16 3 21 3 21 19 25 19 25 11 23 11 23 2 18 2 18 1 4 1 4 20 26 20 26 7 23 7 23 18 27 18 27 17 28 17 28 20 29 20 29 19 30 19 30 14 28 14 28 16 30 16 30 -179.9939 0.009 0.0041 -179.993 -0.0066 179.9931 179.9955 -0.0049 0.0085 -179.9928 -179.9936 0.0052 179.979 -0.0191 -0.024 179.9779 -0.0048 179.993 179.9982 -0.004 -0.0002 179.9994 -179.9999 -0.0002 -180.0 -0.0016 -0.0003 179.9981 -0.0077 179.9881 179.9928 -0.0113 -0.0065 179.9947 179.9928 -0.0059 0.0074 -179.9912 -179.992 0.0094 0.0046 -179.9946 -179.995 0.0058 -179.9991 0.0009 0.0005 -179.9995 -179.9773 0.0208 0.0271 -179.9748 0.0072 -179.9907 -179.9972 0.0049 -0.0021 179.9971 -179.9999 -0.0006 0.0002 -179.9998 -179.9982 0.0019 179.999 -0.0016 -0.001 179.9984 0.0009 179.9988 179.9994 -0.0027 0.0009 -180.0 179.9989 -0.002 0.0005 -179.999 -179.9996 0.001 -0.0051 179.9958 179.9969 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 48625 LenC2= 8717 LenP2D= 28996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.16D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01481 0.01537 0.01652 0.01688 0.01693 0.01705 0.01736 0.01756 0.01819 0.01916 0.01929 0.01978 0.01994 0.02024 0.02028 0.02037 0.02057 0.02057 0.02079 0.02086 0.02096 0.02126 0.02145 0.02178 0.02196 0.02267 0.02303 0.12640 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16214 0.17217 0.17524 0.21615 0.22008 0.22117 0.22510 0.22635 0.23549 0.24448 0.24589 0.24803 0.24971 0.25000 0.25008 0.25213 0.28191 0.34251 0.34425 0.34442 0.34459 0.34572 0.34628 0.34658 0.34819 0.34833 0.34891 0.34902 0.35575 0.36732 0.37850 0.38480 0.38733 0.38842 0.40263 0.40680 0.41320 0.41702 0.42823 0.43863 0.44598 0.46567 0.46659 0.48162 0.49079 0.49543 0.50623 0.52832 RFO step: Lambda=-6.02442364D-07. 1 2 0.00041548 0.00000012 0.00000011 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.73630 3.72648 2.76040 2.78752 2.65929 2.68101 2.73638 2.73032 2.69362 2.75407 2.68025 2.71834 2.73460 2.70275 2.69398 2.71793 2.06706 2.60267 2.06517 2.06654 2.64805 2.06489 2.64338 2.62964 2.07177 2.63264 2.06631 2.68326 2.06880 2.06557 2.71044 2.06934 2.06972 2.08517 2.06987 2.12814 2.06954 2.06636 2.14728 2.08457 2.12668 2.07193 2.09482 2.07754 2.11082 2.07784 2.06129 2.14406 2.04069 2.06499 2.17751 2.13747 2.10260 2.04311 2.07276 2.05645 2.15398 2.12736 2.06817 2.08766 2.12507 2.06675 2.09137 2.11855 2.09965 2.06498 2.10423 2.03955 2.13941 2.11408 2.06643 2.10267 2.11172 2.07638 2.09509 2.10424 2.09779 2.08115 2.07094 2.10661 2.10563 2.09112 2.10221 2.08986 2.10691 2.09045 2.08583 -3.14159 0.00001 0.00001 -3.14158 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 0.00001 0.00001 0.00016 0.00003 -0.00028 -0.00002 0.00003 0.00006 0.00004 0.00004 0.00004 0.00008 -0.00008 0.00010 0.00009 -0.00001 -0.00008 0.00006 0.00003 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00008 0.00001 0.00000 -0.00004 -0.00005 0.00009 0.00009 0.00005 -0.00015 -0.00003 0.00007 -0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00006 -0.00006 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00001 -0.00024 0.00023 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00051 -0.00038 -0.00010 0.00003 0.00009 -0.00012 -0.00008 -0.00013 0.00010 -0.00020 0.00012 0.00006 0.00003 -0.00001 0.00012 0.00004 -0.00002 -0.00001 0.00007 0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00005 0.00010 0.00002 0.00003 -0.00012 -0.00007 0.00020 0.00021 0.00023 -0.00044 -0.00006 0.00006 0.00000 0.00011 0.00002 -0.00013 0.00017 0.00011 -0.00028 0.00001 0.00007 -0.00009 -0.00011 0.00020 -0.00009 -0.00028 0.00043 -0.00015 -0.00011 -0.00014 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-0.00012 -0.00001 0.00006 -0.00006 0.00000 0.00009 -0.00009 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.73626 3.72645 2.76039 2.78782 2.65932 2.68054 2.73640 2.73032 2.69371 2.75408 2.68036 2.71845 2.73483 2.70262 2.69418 2.71813 2.06707 2.60254 2.06531 2.06661 2.64811 2.06491 2.64344 2.62960 2.07177 2.63260 2.06631 2.68334 2.06878 2.06561 2.71065 2.06937 2.06972 2.08508 2.06977 2.12834 2.06980 2.06648 2.14690 2.08454 2.12679 2.07186 2.09480 2.07768 2.11071 2.07784 2.06149 2.14386 2.04070 2.06486 2.17763 2.13744 2.10256 2.04318 2.07218 2.05714 2.15386 2.12732 2.06804 2.08783 2.12511 2.06671 2.09136 2.11852 2.09957 2.06510 2.10416 2.03977 2.13925 2.11403 2.06641 2.10274 2.11177 2.07644 2.09497 2.10422 2.09776 2.08121 2.07103 2.10664 2.10551 2.09112 2.10227 2.08980 2.10691 2.09054 2.08573 -3.14159 0.00001 0.00001 -3.14158 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00001 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000046 0.003561 0.000415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.936158e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 10 14 4 5 9 10 11 7 13 8 9 15 12 14 10 16 21 12 22 23 17 24 18 19 25 20 26 18 27 28 20 29 30 1.9772 1.972 1.4607 1.4751 1.4072 1.4187 1.448 1.4448 1.4254 1.4574 1.4183 1.4385 1.4471 1.4302 1.4256 1.4383 1.0938 1.3773 1.0928 1.0936 1.4013 1.0927 1.3988 1.3915 1.0963 1.3931 1.0934 1.4199 1.0948 1.0931 1.4343 1.095 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 10 3 3 7 8 8 9 5 5 12 6 6 10 3 3 6 1 1 4 4 4 12 7 7 11 5 5 17 2 2 7 6 6 19 8 8 20 13 13 18 14 14 17 15 15 20 16 16 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 9 9 10 11 11 7 13 13 9 15 15 12 14 14 10 16 16 6 21 21 4 8 8 12 22 22 11 23 23 17 24 24 7 18 18 19 25 25 20 26 26 18 27 27 17 28 28 20 29 29 19 30 30 119.4712 118.5951 121.9337 118.576 118.3938 123.0302 119.4371 121.8498 118.7131 120.0244 119.0345 120.9411 119.0516 118.103 122.8454 116.9227 118.3155 124.7619 122.4681 120.4702 117.0617 118.7604 117.8259 123.4138 121.8886 118.4974 119.614 121.7577 118.4158 119.8265 121.3841 120.3009 118.3149 120.5632 116.8576 122.5792 121.128 118.3979 120.4741 120.9925 118.9676 120.0399 120.5643 120.1948 119.2409 118.6563 120.6999 120.6438 119.8126 120.4475 119.7399 120.717 119.774 119.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 10 10 3 3 13 13 3 3 7 7 9 9 15 15 8 8 15 15 8 8 9 9 5 5 14 14 5 5 12 12 6 6 16 16 6 6 10 10 4 4 22 22 5 5 24 24 2 2 7 7 6 6 25 25 8 8 26 26 13 13 27 27 15 15 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 10 11 10 11 7 13 7 13 6 21 6 21 1 8 1 8 12 22 12 22 12 14 12 14 17 24 17 24 10 16 10 16 3 21 3 21 19 25 19 25 11 23 11 23 2 18 2 18 1 4 1 4 20 26 20 26 7 23 7 23 18 27 18 27 17 28 17 28 20 29 20 29 19 30 19 30 14 28 14 28 16 30 16 -179.9996 0.0005 0.0004 -179.9994 -0.0006 179.9993 179.9994 -0.0007 -0.0002 179.9999 179.9998 -0.0001 179.9998 -0.0002 -0.0004 179.9996 -0.0001 179.9998 -179.9999 0.0 0.0001 -180.0 -179.9998 0.0001 -179.9999 0.0 0.0 179.9999 0.0003 -179.9997 -179.9998 0.0002 -0.0001 179.9998 180.0 -0.0001 -0.0001 179.9999 179.9998 -0.0002 0.0003 -179.9997 -179.9995 0.0004 179.9998 -0.0002 -0.0004 179.9997 179.9999 -0.0001 -0.0001 179.9999 -0.0001 179.9999 179.9998 -0.0002 -0.0004 179.9997 179.9997 -0.0002 -0.0001 179.9999 -180.0 0.0 -179.9998 0.0003 0.0001 -179.9998 0.0 -180.0 180.0 0.0 0.0 -179.9999 -180.0 0.0001 0.0 179.9999 -179.9999 0.0 0.0001 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.00059999999974 AuxInfo=1/0/N:19,20,17,15,16,13,18,12,11,9,6,8,5,7,4,3,14,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;s5;s6;s3s6;s1s4s8;s4;s7s11;s5;s2s7;s6;s8;s13;s14s17;s15;s16s19;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.675470 0.000000 4.217270 5.401056 0.000000 2.871830 5.544608 1.440139 0.000000 5.378951 4.217457 1.467902 2.512286 0.000000 4.202204 7.847842 2.447836 2.836333 3.796188 0.000000 5.496771 2.906051 2.497498 2.883526 1.417709 4.945330 0.000000 2.872973 7.964667 2.852978 2.466160 4.320814 1.427210 5.167071 0.000000 4.710532 6.665296 1.389370 2.441276 2.490007 1.413410 3.771104 2.457365 0.000000 1.919304 6.896952 2.439767 1.393707 3.779075 2.436447 4.277043 1.417808 2.791246 0.000000 3.160933 4.553627 2.482550 1.454787 2.848167 4.290373 2.448326 3.812707 3.753734 2.504424 0.000000 4.505245 3.208095 2.851107 2.454720 2.471774 5.110459 1.452015 4.920878 4.240228 3.734750 1.351678 0.000000 6.675386 4.695296 2.508172 3.810818 1.415060 4.328543 2.443605 5.199383 2.915273 4.947512 4.262897 3.765673 0.000000 6.867027 1.915650 3.781102 4.298232 2.432454 6.201736 1.414863 6.544472 4.922327 5.691580 3.747178 2.516188 2.780491 0.000000 5.344399 9.132744 3.759846 4.274852 4.968356 1.438521 6.229648 2.475247 2.479023 3.755475 5.728828 6.516435 5.200688 7.400808 0.000000 3.164397 9.341172 4.290685 3.800135 5.758577 2.459250 6.583859 1.438782 3.757028 2.521889 5.026312 6.231213 6.594748 7.971335 2.815089 0.000000 7.815147 4.158484 3.781539 4.950282 2.437996 5.714088 2.822018 6.553488 4.300797 6.190520 5.099292 4.273781 1.385546 2.409181 6.554648 7.961749 0.000000 7.905796 2.832289 4.290915 5.155722 2.823014 6.535213 2.449440 7.143789 5.149590 6.513030 4.897707 3.788628 2.421022 1.385976 7.554464 8.581575 1.407109 0.000000 5.473252 10.284696 4.884262 5.106357 6.198053 2.436859 7.381664 2.837320 3.725232 4.253841 6.539873 7.490542 6.538009 8.620744 1.366507 2.432655 7.902431 8.860947 0.000000 4.526935 10.375634 5.097534 4.907464 6.532438 2.816572 7.532356 2.441546 4.229979 3.758175 6.235221 7.362131 7.145041 8.871728 2.424031 1.367794 8.530583 9.320556 1.430783 0.000000 5.803972 6.904603 2.155224 3.438612 2.714592 2.158687 4.123504 3.438223 1.093588 3.884734 4.635567 4.892296 2.564143 5.044810 2.681384 4.616667 3.886878 4.970815 4.042942 4.846526 0.000000 2.654118 5.114022 3.466869 2.196176 3.941591 4.926775 3.438986 4.157154 4.630773 2.742595 1.093426 2.117991 5.356266 4.632060 6.346762 5.154726 6.164904 5.867913 6.984796 6.462753 5.588691 0.000000 5.065660 2.703483 3.944289 3.446662 3.451145 6.178348 2.193061 5.894440 5.333446 4.623720 2.121756 1.093220 4.632799 2.744906 7.593704 7.144844 4.900726 4.126628 8.534576 8.331334 5.968491 2.440310 0.000000 6.918075 5.787612 2.722090 4.153340 2.170718 3.907276 3.431995 5.012400 2.565707 5.065981 4.906682 4.639927 1.092527 3.873004 4.520461 6.318666 2.146842 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4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21252 0.79283 1.34500 0.97700 1.35238 0.49419 0.20543 0.54540 0.01886 0.00855 0.01973 1.21275 0.79154 1.13801 1.18049 1.35535 0.33174 0.36454 0.54824 0.01594 0.01811 0.01970 1.17429 0.81365 0.74921 0.46167 0.92282 0.92002 0.78398 -0.10691 -0.23743 0.21620 1.17428 0.81375 0.75111 0.43173 0.92217 0.92001 0.79160 -0.19748 -0.44105 0.18595 1.17430 0.81369 0.75199 0.45832 0.91248 0.92869 0.78040 -0.11107 -0.11709 0.21564 1.17431 0.81372 0.75340 0.44063 0.93555 0.91443 0.77493 -0.10945 -0.37270 0.20448 1.17429 0.81375 0.75273 0.43826 0.91016 0.93041 0.79220 -0.35703 -0.20596 0.18933 1.17429 0.81375 0.75295 0.42674 0.92901 0.91229 0.79117 -0.07923 -0.43636 0.18862 1.17428 0.81381 0.74494 0.59899 0.92752 0.94648 0.76955 0.29273 0.22832 0.24615 1.17441 0.81368 0.72861 0.84229 0.94769 0.77862 0.83670 0.40377 -0.01765 0.30382 1.17434 0.81389 0.75183 0.55355 0.93090 0.94343 0.75694 0.19994 0.13839 0.23910 1.17434 0.81390 0.75163 0.55253 0.95831 0.91653 0.75650 0.22979 0.08261 0.23937 1.17432 0.81397 0.75057 0.53690 0.94254 0.92859 0.76710 0.09353 0.11331 0.23924 1.17443 0.81378 0.73871 0.74576 0.86176 0.87248 0.82822 -0.00607 0.13574 0.28729 1.17434 0.81396 0.75391 0.53769 0.93441 0.93435 0.76232 0.11026 0.19074 0.24491 1.17434 0.81394 0.75431 0.52945 0.90992 0.96208 0.75845 0.05299 0.18935 0.23890 1.17437 0.81406 0.75369 0.52617 0.92549 0.94160 0.75817 -0.00565 0.14327 0.24003 1.17435 0.81403 0.75481 0.52360 0.95402 0.90722 0.77060 0.15838 -0.05586 0.21651 1.17438 0.81409 0.75415 0.52995 0.94410 0.92553 0.75354 0.05989 0.05361 0.23914 1.17438 0.81409 0.75577 0.52779 0.95187 0.91750 0.75172 0.14627 -0.02908 0.24043 0.51955 0.25291 0.51176 0.23873 0.51176 0.24348 0.52060 0.25503 0.51938 0.22634 0.51311 0.23492 0.51720 0.24268 0.51384 0.23399 0.51854 0.24447 0.51819 0.24429 -1.2608 2.8231 0.0002 3.0918 -123.3884 -120.1355 -140.9908 1.3458 -0.0031 -0.0052 4.7832 8.0361 -12.8193 1.3458 -0.0031 -0.0052 -166.1711 145.3307 0.0027 -18.1684 78.1478 0.0148 -26.8544 39.8717 -0.0029 -0.0022 -7821.7803 -2332.2244 -169.9473 76.4699 -0.2213 4.7095 -0.0083 -0.1046 0.0402 -1646.2729 -1537.1944 -485.4094 -0.0348 -0.0276 4.4112 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 0 376.00059999999974 AuxInfo=1/0/N:19,20,17,15,16,13,18,12,11,9,6,8,5,7,4,3,14,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;s5;s6;s3s6;s1s4s8;s4;s7s11;s5;s2s7;s6;s8;s13;s14s17;s15;s16s19;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.772802 0.000000 4.302763 5.485711 0.000000 2.936198 5.616627 1.460739 0.000000 5.466346 4.304636 1.475092 2.535714 0.000000 4.282592 7.960654 2.476876 2.869059 3.832870 0.000000 5.569496 2.966901 2.521565 2.903871 1.444824 4.998332 0.000000 2.927947 8.080515 2.903964 2.504522 4.378925 1.457389 5.230820 0.000000 4.790059 6.777237 1.407237 2.466124 2.520347 1.418328 3.820616 2.490827 0.000000 1.977164 6.991624 2.475701 1.418728 3.822326 2.457183 4.322403 1.425591 2.812895 0.000000 3.201717 4.622891 2.498444 1.448030 2.875063 4.316550 2.467579 3.838947 3.776989 2.519755 0.000000 4.569156 3.253760 2.872553 2.469974 2.492419 5.156025 1.447090 4.974474 4.279152 3.776285 1.377275 0.000000 6.782712 4.774467 2.535100 3.852451 1.425403 4.389877 2.469437 5.282877 2.971655 5.010193 4.299782 3.787883 0.000000 6.952481 1.971970 3.816936 4.333939 2.465748 6.268812 1.430235 6.624099 4.985666 5.752294 3.783985 2.526801 2.803370 0.000000 5.420527 9.249931 3.788046 4.307537 5.005317 1.438483 6.285041 2.495628 2.485739 3.773661 5.754999 6.562225 5.265390 7.471001 0.000000 3.218880 9.456004 4.340748 3.841775 5.815837 2.486175 6.647793 1.438265 3.786733 2.537525 5.057280 6.288242 6.677083 8.050867 2.837755 0.000000 7.927586 4.225662 3.821604 5.000438 2.464909 5.791124 2.850168 6.650027 4.372855 6.264265 5.144379 4.297085 1.401289 2.424428 6.637702 8.057693 0.000000 8.014295 2.887511 4.340686 5.209629 2.865645 6.619716 2.481290 7.244189 5.230014 6.591781 4.948829 3.813703 2.450175 1.398815 7.643796 8.681410 1.419922 0.000000 5.557213 10.425410 4.941236 5.163914 6.262963 2.464793 7.462802 2.866371 3.759279 4.289898 6.589200 7.562597 6.629225 8.716962 1.391544 2.457512 8.011321 8.976327 0.000000 4.605995 10.512786 5.159612 4.968121 6.601535 2.848285 7.614120 2.464331 4.266612 3.795633 6.287020 7.437995 7.238096 8.968443 2.445035 1.393132 8.639368 9.435800 1.434303 0.000000 5.883319 7.042019 2.176679 3.468906 2.759508 2.149371 4.192828 3.463583 1.093843 3.906217 4.670542 4.944921 2.642673 5.130885 2.668246 4.634525 3.984581 5.076239 4.055732 4.863583 0.000000 2.675002 5.170839 3.484147 2.191151 3.967893 4.950923 3.454196 4.175146 4.651849 2.752311 1.092842 2.139799 5.392483 4.664453 6.370384 5.180461 6.207710 5.914830 7.030025 6.511223 5.619401 0.000000 5.114007 2.733885 3.966113 3.458306 3.474763 6.222435 2.189992 5.942750 5.372693 4.660053 2.142665 1.093567 4.655877 2.753665 7.638259 7.196841 4.923088 4.148569 8.604139 8.403717 6.023819 2.461222 0.000000 7.058244 5.866141 2.772448 4.221937 2.190303 3.998719 3.466995 5.127964 2.650081 5.156974 4.962575 4.677786 1.092692 3.895665 4.615469 6.433869 2.147118 3.427908 6.005872 6.793903 1.954499 6.042438 5.621289 0.000000 6.402929 9.392589 4.106096 4.926162 5.088090 2.184320 6.472312 3.482176 2.700924 4.639203 6.344865 6.973150 5.043268 7.517885 1.096334 3.934062 6.340289 7.487537 2.164659 3.445619 2.417008 7.079132 8.065834 4.216680 0.000000 2.716250 9.765708 4.994020 4.202902 6.449319 3.476629 7.100291 2.188048 4.672013 2.788924 5.201985 6.526744 7.447832 8.527606 3.931170 1.093444 8.796579 9.291369 3.449141 2.159070 5.599512 5.092452 7.328157 7.315054 5.027490 0.000000 8.911997 5.062193 4.702506 5.975862 3.455093 6.417666 3.944924 7.420456 5.021208 7.175632 6.214550 5.391846 2.169152 3.414325 7.084114 8.790071 1.094763 2.175628 8.475108 9.242581 4.424476 7.285867 6.001202 2.470224 6.627557 9.597538 0.000000 9.036682 2.963290 5.433736 6.274450 3.958698 7.697867 3.469545 8.337173 6.299917 7.666909 5.916938 4.696062 3.441460 2.170868 8.688009 9.774451 2.189316 1.093053 10.033463 10.521288 6.084127 6.830537 4.847856 4.327445 8.479108 10.378907 2.511868 0.000000 6.609261 11.392945 5.912237 6.232412 7.166962 3.459609 8.426049 3.961301 4.646636 5.384934 7.665705 8.603647 7.389271 9.632225 2.163306 3.442005 8.739527 9.791946 1.095046 2.194222 4.755479 8.123796 9.656917 6.658332 2.502461 4.343718 9.101690 10.825197 0.000000 5.170130 11.534901 6.232475 5.948128 7.683299 3.943494 8.662109 3.455095 5.361821 4.690109 7.208299 8.412663 8.333234 10.030979 3.431244 2.157724 9.734516 10.524454 2.191879 1.095248 5.938970 7.327517 9.343920 7.877440 4.344475 2.484394 10.331178 11.611268 2.516992 0.000000 0.4098680 0.1115944 0.0877129 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= 219 219 219 220 220 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 48625 LenC2= 8696 LenP2D= 28841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.25D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -717.501232319736 -717.580621943104 -0.079389623368 -717.719591948474 -0.138970005370 -717.704966836527 0.014625111947 -717.746982407221 -0.042015570694 -717.749312666353 -0.002330259132 -717.749456731693 -0.000144065339 -717.749505364302 -0.000048632610 -717.749507707238 -0.000002342935 -717.749508168631 -0.000000461393 -717.749508205925 -0.000000037294 -717.749508211407 -0.000000005482 -717.749508211617 -0.000000000210 -717.749508211652 -0.000000000035 -717.749508211653 -0.000000000002 -717.749508211636 0.000000000017 -717.749508212 16 6.971128723044e+02 -4.231788252819e+03 1.528662365094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 402653184 MDV= 96116178 LenX= 96116178 LenY= 96066453 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.96048544e-01 1.11068533e+00 8.02490547e-05 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 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005029532 -0.018701503 0.000000720 0.014326219 -0.013104833 0.000003635 0.009757239 0.001342459 0.000000483 0.016457428 -0.008269772 0.000001181 -0.009747915 0.006231511 -0.000001726 0.003738632 0.016859141 -0.000001262 0.000078375 -0.015042646 0.000001146 -0.011185581 -0.011742860 0.000004054 -0.006014366 0.008804554 -0.000005641 -0.008224355 0.004915550 0.000010171 -0.023318365 -0.005970736 -0.000006516 0.022310942 0.006039587 0.000002690 -0.010397642 0.004060808 -0.000002464 -0.001940285 0.002109282 0.000000778 0.017635793 0.001846870 -0.000005397 0.010452626 -0.015224787 -0.000005908 0.003850997 0.008720636 -0.000001004 0.010617875 0.007262227 0.000000170 -0.018827049 -0.001223394 0.000003714 -0.013295746 0.012832219 0.000000166 -0.003105695 -0.000159247 0.000002155 -0.000388267 0.000419051 -0.000001206 0.000307004 0.000010218 -0.000000358 0.002670817 0.001444173 0.000000957 0.001366521 0.004264583 0.000002345 0.000625032 -0.001235651 -0.000002678 0.000972094 0.003063086 -0.000000921 0.001634872 -0.001200679 -0.000000607 -0.002010362 0.003772551 -0.000001144 -0.003317307 -0.002122401 0.000002467 0.023318365 0.007645136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.756774751306 -717.756780842461 -0.000006091155 -717.756779062983 0.000001779478 -717.756781161240 -0.000002098257 -717.756781208570 -0.000000047329 -717.756781213240 -0.000000004670 -717.756781214441 -0.000000001200 -717.756781214481 -0.000000000041 -717.756781214491 -0.000000000009 -717.756781214 9 6.963270083458e+02 -4.203472115499e+03 1.514930620862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 402653184 MDV= 96116178 LenX= 96116178 LenY= 96066453 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.971782 -9.971559 -9.941447 -9.941307 -9.941004 -9.940696 -9.939565 -9.935991 -9.928234 -9.926661 -9.923132 -9.922197 -9.921093 -9.920670 -9.920432 -9.919421 -9.918714 -9.918044 -0.829520 -0.811941 -0.780544 -0.767654 -0.751460 -0.740395 -0.707469 -0.698689 -0.694566 -0.665991 -0.651572 -0.601979 -0.587032 -0.569050 -0.552035 -0.534800 -0.513100 -0.483839 -0.480032 -0.464647 -0.445520 -0.432878 -0.419477 -0.407032 -0.401461 -0.394749 -0.392221 -0.384147 -0.380096 -0.375399 -0.360778 -0.359805 -0.351240 -0.333046 -0.325120 -0.320906 -0.312362 -0.304038 -0.301741 -0.289275 -0.277764 -0.260453 -0.258132 -0.251215 -0.245910 -0.241711 -0.212999 -0.193636 -0.105228 -0.083843 -0.055264 -0.054167 -0.053281 -0.039247 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1.027734 1.068355 1.085421 1.093180 1.128666 1.145814 1.169732 1.177536 1.186339 1.209135 1.235572 1.246779 1.257654 1.295794 1.305205 1.385837 1.445088 1.451099 1.497299 7.882335 8.860597 22.228058 22.414510 22.469924 22.515533 22.559000 22.563848 22.582535 22.606529 22.623107 22.664879 22.685526 22.692139 22.733758 22.752705 22.756909 22.777520 22.783303 22.811301 15.955313 15.955888 15.953223 15.953561 15.953251 15.952968 15.953199 15.952955 15.954381 15.955132 15.953791 15.952038 15.953836 15.955477 15.955741 15.952988 15.953545 15.954037 1.421999 1.377119 1.376146 0.942194 1.099722 1.454458 1.342772 1.541566 1.626395 1.589777 1.627274 1.512497 1.528343 1.472386 1.456317 1.437441 1.500719 1.123243 1.129491 1.522482 1.181676 1.331998 1.373487 1.355828 1.253803 1.384246 1.187939 0.889359 1.343611 1.296789 0.921080 1.303178 1.354095 1.375819 0.967241 1.450485 1.479331 0.918729 1.403331 0.992041 0.941042 0.789305 0.826255 0.930439 1.072179 1.157586 1.186673 1.242293 1.383913 1.412943 1.466434 1.479804 1.461264 1.462593 1.483180 1.532192 0.347978 1.232542 0.372477 0.312359 0.461195 0.345920 0.429529 1.219559 1.140664 1.776943 1.260876 1.160491 1.213425 1.201028 1.898729 1.202207 1.299747 1.357371 1.444434 1.416895 1.453860 1.343071 1.342625 0.969081 1.158262 1.110074 0.937835 1.329920 1.573507 1.309283 1.274969 1.498154 1.274169 1.684954 1.296949 1.912840 1.664289 1.385933 1.379424 1.666479 1.807086 1.363203 1.269635 2.084972 1.337654 1.420480 1.749736 1.814421 1.883082 1.445288 1.594071 1.657650 1.627779 1.484253 2.133577 1.474421 1.834688 1.994316 1.764762 1.472702 2.270279 1.851309 1.488747 2.153661 2.278322 1.955676 2.195939 1.294266 1.280992 1.146993 1.470091 2.051090 2.227836 1.917141 1.465359 1.944483 1.549862 2.071578 2.470562 2.260000 1.922753 1.560267 2.114610 2.309736 1.539610 2.724136 2.802556 2.540105 3.208335 2.515735 2.871547 2.861106 2.146342 2.131730 2.220745 2.239440 2.162330 2.368725 2.274495 2.534026 2.553968 2.921421 2.730048 2.980858 2.866251 2.801486 2.924125 2.931911 2.866532 2.986993 2.852330 2.961568 2.891075 2.728515 2.954344 2.645016 2.826019 2.917932 2.850864 3.245160 2.876302 3.062024 2.740428 3.009188 2.857829 2.878404 2.866507 2.882597 3.485774 3.710639 57.407266 57.407261 57.406921 57.403921 57.396701 57.400067 57.407610 57.409624 57.407127 57.401156 57.401609 57.407063 57.400341 57.394000 57.395576 57.382734 57.392129 57.372575 6.963270083458D+02 PT1615.200S 2018-02-23T18:49:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.028103 0.023595 0.302511 0.647932 0.192636 0.470692 0.561861 0.526772 -0.742776 -0.811939 -0.502311 -0.475520 -0.360062 -0.452100 -0.456879 -0.383723 -0.271198 -0.217676 -0.248389 -0.250754 0.227540 0.249508 0.244763 0.224362 0.254273 0.251968 0.240125 0.252175 0.236993 0.237518 0.00000 -9.94070 -9.93957 -9.93599 -9.92823 -9.92666 -9.92313 -9.92220 -9.92109 -9.92067 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0.39529 0.39970 0.39979 0.40922 0.41392 0.41943 0.42082 0.43264 0.44648 0.44926 0.44971 0.45804 0.46401 0.48306 0.48607 0.49053 0.49688 0.50580 0.52236 0.52767 0.52775 0.54633 0.55835 0.56322 0.56862 0.58157 0.59669 0.60366 0.60467 0.62719 0.63203 0.65160 0.66457 0.66782 0.69056 0.72659 0.73580 0.76163 0.80276 0.82110 0.85780 0.87583 0.88457 0.90315 0.92798 0.94092 0.95494 0.96316 0.97609 0.99877 1.00566 1.01337 1.02773 1.06836 1.08542 1.09318 1.12867 1.14581 1.16973 1.17754 1.18634 1.20913 1.23557 1.24678 1.25765 1.29579 1.30520 1.38584 1.44509 1.45110 1.49730 7.88234 8.86060 22.22806 22.41451 22.46992 22.51553 22.55900 22.56385 22.58254 22.60653 22.62311 22.66488 22.68553 22.69214 22.73376 22.75270 22.75691 22.77752 22.78330 22.81130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.97178 -9.97156 -9.94145 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0.01933 0.00849 0.02062 1.21423 0.78564 1.13231 1.17273 1.35528 0.34409 0.37410 0.55649 0.01605 0.01818 0.02065 1.17433 0.81369 0.74717 0.49324 0.91471 0.90852 0.78114 -0.11642 -0.23075 0.21936 1.17432 0.81378 0.75065 0.45552 0.91317 0.91322 0.78736 -0.19006 -0.43765 0.19488 1.17435 0.81373 0.75018 0.48821 0.90299 0.91888 0.77775 -0.12837 -0.12017 0.21841 1.17435 0.81375 0.75290 0.45387 0.93120 0.90370 0.77264 -0.11480 -0.37508 0.20705 1.17433 0.81378 0.75216 0.46122 0.89940 0.92637 0.78824 -0.35608 -0.19937 0.19681 1.17433 0.81378 0.75261 0.44778 0.92635 0.90046 0.78708 -0.08697 -0.44151 0.19491 1.17431 0.81383 0.74497 0.60610 0.92095 0.94314 0.76679 0.28542 0.22900 0.24877 1.17449 0.81370 0.73035 0.84454 0.93492 0.75285 0.83088 0.39125 0.00971 0.29675 1.17436 0.81392 0.75174 0.56788 0.92315 0.94398 0.75259 0.20103 0.14086 0.24113 1.17436 0.81393 0.75150 0.56702 0.95027 0.91621 0.75221 0.23430 0.08250 0.24169 1.17434 0.81399 0.75041 0.54928 0.93515 0.92497 0.76389 0.09892 0.11400 0.24239 1.17452 0.81379 0.74034 0.74976 0.84463 0.85431 0.82178 0.00658 0.13984 0.28151 1.17437 0.81398 0.75303 0.55756 0.92587 0.92999 0.75822 0.11141 0.18390 0.24906 1.17437 0.81397 0.75390 0.54711 0.90365 0.95693 0.75501 0.05513 0.19075 0.24137 1.17440 0.81408 0.75397 0.53436 0.91675 0.93601 0.75526 -0.01005 0.14080 0.24380 1.17438 0.81406 0.75555 0.53507 0.95205 0.89895 0.76633 0.15202 -0.04806 0.22149 1.17441 0.81412 0.75416 0.53971 0.93366 0.92214 0.74973 0.06457 0.05161 0.24302 1.17442 0.81411 0.75593 0.53686 0.94543 0.91077 0.74676 0.14342 -0.02705 0.24404 0.51871 0.25053 0.51140 0.23516 0.51118 0.24017 0.51950 0.25329 0.51617 0.23403 0.51188 0.23381 0.51473 0.24817 0.51236 0.23421 0.51551 0.25048 0.51539 0.25012 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 Br Br C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.012308 0.010273 0.295014 0.624805 0.204057 0.480418 0.543146 0.531173 -0.733282 -0.779437 -0.510638 -0.483989 -0.367351 -0.427068 -0.457386 -0.392180 -0.259374 -0.221832 -0.247139 -0.244697 0.230757 0.253435 0.248648 0.227202 0.249795 0.254316 0.237101 0.253430 0.234009 0.234487 0.00000 -5.37129108e-01 1.22690326e+00 -1.57952637e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3652 3.1185 -0.0004 3.4042 -123.5567 -120.2846 -141.8626 1.4701 -0.0007 -0.0028 5.0113 8.2834 -13.2947 1.4701 -0.0007 -0.0028 -174.9624 153.0572 -0.0345 -18.1385 83.8758 -0.0151 -27.6330 41.6069 -0.0145 -0.0027 -8021.1269 -2399.0623 -172.0879 90.0599 0.0370 3.4366 0.1265 0.0766 0.1831 -1687.8475 -1582.9128 -500.0656 0.0156 0.0204 4.7968 0 -717.7567812 8.497E-9 5.138E-5 3.7257865,6.1584723,-9.8842588,1.0929496,-0.0004953,-0.0021026 C01 [X(C18H10Br2)] -0.5371291 1.2269033 -0.000158 @ 0.000123770 -0.000047549 0.000000010 -0.000010439 -0.000014420 -0.000000011 -0.000073650 -0.000001833 0.000000045 -0.000236695 -0.000040973 0.000000020 0.000054602 -0.000011802 0.000000015 -0.000053867 -0.000014900 0.000000015 0.000122770 0.000142506 -0.000000050 0.000078973 0.000033164 -0.000000027 -0.000025148 0.000004321 -0.000000081 0.000202937 -0.000001739 -0.000000078 0.000067638 0.000019375 -0.000000098 -0.000107551 -0.000050195 0.000000049 0.000030057 0.000044621 0.000000058 -0.000033234 -0.000069706 0.000000044 -0.000019554 0.000043953 0.000000041 -0.000064460 0.000030206 -0.000000067 0.000033052 0.000059686 0.000000018 -0.000028893 -0.000006295 0.000000020 0.000033340 0.000059385 -0.000000049 -0.000027110 -0.000113865 0.000000027 0.000000212 -0.000009798 0.000000076 -0.000036557 -0.000052293 0.000000001 0.000025143 -0.000016725 -0.000000102 -0.000010139 -0.000004592 0.000000035 -0.000005000 -0.000006365 -0.000000015 -0.000016428 0.000003812 0.000000016 -0.000016797 0.000002136 0.000000057 0.000009171 0.000022424 0.000000043 -0.000013948 -0.000000881 0.000000030 -0.000002195 -0.000001655 -0.000000045 376.00059999999974 AuxInfo=1/0/N:19,20,17,15,16,13,18,12,11,9,6,8,5,7,4,3,14,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;s5;s6;s3s6;s1s4s8;s4;s7s11;s5;s2s7;s6;s8;s13;s14s17;s15;s16s19;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000256736 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C18H10Br2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.00059999999974 0 1 AuxInfo=1/0/N:19,20,17,15,16,13,18,12,11,9,6,8,5,7,4,3,14,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;s5;s6;s3s6;s1s4s8;s4;s7s11;s5;s2s7;s6;s8;s13;s14s17;s15;s16s19;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3105.inp" -scrdir="/scratch/" chk=000256736-Freq.chk nprocshared=4 mem=3GB #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 000256736 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 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000245 0.000058 0.003360 0.000695 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.674962e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.4577027460 222 510 222 66 66 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 30 30 30 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 0 376.00059999999974 AuxInfo=1/0/N:19,20,17,15,16,13,18,12,11,9,6,8,5,7,4,3,14,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;s5;s6;s3s6;s1s4s8;s4;s7s11;s5;s2s7;s6;s8;s13;s14s17;s15;s16s19;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.772803 0.000000 4.302763 5.485711 0.000000 2.936198 5.616628 1.460739 0.000000 5.466346 4.304637 1.475091 2.535713 0.000000 4.282591 7.960655 2.476876 2.869058 3.832870 0.000000 5.569496 2.966902 2.521564 2.903870 1.444824 4.998332 0.000000 2.927947 8.080515 2.903964 2.504522 4.378925 1.457388 5.230820 0.000000 4.790059 6.777238 1.407237 2.466123 2.520347 1.418328 3.820616 2.490826 0.000000 1.977163 6.991624 2.475701 1.418727 3.822325 2.457184 4.322402 1.425591 2.812896 0.000000 3.201717 4.622891 2.498444 1.448031 2.875063 4.316550 2.467579 3.838947 3.776989 2.519755 0.000000 4.569156 3.253761 2.872552 2.469974 2.492418 5.156025 1.447090 4.974473 4.279152 3.776284 1.377275 0.000000 6.782712 4.774467 2.535100 3.852451 1.425404 4.389878 2.469437 5.282877 2.971656 5.010194 4.299783 3.787883 0.000000 6.952481 1.971971 3.816935 4.333939 2.465748 6.268812 1.430235 6.624099 4.985666 5.752293 3.783985 2.526801 2.803370 0.000000 5.420527 9.249932 3.788046 4.307536 5.005317 1.438483 6.285041 2.495629 2.485739 3.773662 5.755000 6.562224 5.265390 7.471000 0.000000 3.218880 9.456005 4.340748 3.841775 5.815837 2.486175 6.647793 1.438265 3.786733 2.537525 5.057280 6.288242 6.677083 8.050866 2.837755 0.000000 7.927586 4.225662 3.821604 5.000438 2.464909 5.791125 2.850168 6.650027 4.372856 6.264266 5.144380 4.297085 1.401289 2.424428 6.637702 8.057693 0.000000 8.014295 2.887511 4.340686 5.209629 2.865645 6.619716 2.481289 7.244188 5.230014 6.591781 4.948829 3.813703 2.450175 1.398815 7.643795 8.681410 1.419923 0.000000 5.557213 10.425410 4.941237 5.163914 6.262963 2.464793 7.462801 2.866371 3.759279 4.289899 6.589201 7.562596 6.629226 8.716962 1.391545 2.457512 8.011321 8.976327 0.000000 4.605994 10.512786 5.159613 4.968121 6.601535 2.848284 7.614120 2.464331 4.266612 3.795634 6.287020 7.437994 7.238096 8.968443 2.445035 1.393132 8.639368 9.435800 1.434303 0.000000 5.883318 7.042020 2.176679 3.468906 2.759508 2.149371 4.192828 3.463582 1.093844 3.906218 4.670543 4.944920 2.642674 5.130885 2.668246 4.634525 3.984582 5.076239 4.055732 4.863583 0.000000 2.675003 5.170840 3.484146 2.191151 3.967893 4.950922 3.454195 4.175146 4.651849 2.752310 1.092841 2.139799 5.392483 4.664453 6.370384 5.180461 6.207710 5.914829 7.030025 6.511223 5.619401 0.000000 5.114007 2.733885 3.966112 3.458307 3.474763 6.222435 2.189993 5.942750 5.372693 4.660053 2.142664 1.093568 4.655878 2.753665 7.638259 7.196841 4.923088 4.148569 8.604139 8.403717 6.023819 2.461222 0.000000 7.058244 5.866142 2.772448 4.221936 2.190303 3.998719 3.466995 5.127963 2.650081 5.156974 4.962575 4.677785 1.092692 3.895664 4.615469 6.433869 2.147118 3.427907 6.005872 6.793903 1.954499 6.042437 5.621288 0.000000 6.402928 9.392589 4.106096 4.926161 5.088089 2.184320 6.472311 3.482176 2.700924 4.639203 6.344865 6.973148 5.043268 7.517884 1.096333 3.934061 6.340289 7.487537 2.164659 3.445619 2.417008 7.079131 8.065834 4.216680 0.000000 2.716250 9.765709 4.994021 4.202902 6.449320 3.476630 7.100291 2.188049 4.672014 2.788925 5.201986 6.526744 7.447833 8.527606 3.931171 1.093444 8.796580 9.291369 3.449141 2.159070 5.599513 5.092452 7.328157 7.315055 5.027490 0.000000 8.911997 5.062193 4.702506 5.975862 3.455094 6.417667 3.944924 7.420456 5.021209 7.175632 6.214550 5.391846 2.169152 3.414325 7.084114 8.790071 1.094763 2.175628 8.475109 9.242582 4.424476 7.285867 6.001202 2.470224 6.627557 9.597539 0.000000 9.036682 2.963290 5.433736 6.274449 3.958698 7.697868 3.469545 8.337172 6.299917 7.666909 5.916938 4.696061 3.441460 2.170868 8.688009 9.774451 2.189316 1.093053 10.033463 10.521288 6.084127 6.830536 4.847855 4.327444 8.479108 10.378907 2.511867 0.000000 6.609260 11.392946 5.912238 6.232412 7.166962 3.459609 8.426049 3.961301 4.646636 5.384935 7.665706 8.603647 7.389272 9.632225 2.163306 3.442005 8.739527 9.791946 1.095046 2.194223 4.755479 8.123796 9.656917 6.658332 2.502462 4.343719 9.101690 10.825197 0.000000 5.170129 11.534901 6.232476 5.948128 7.683299 3.943493 8.662109 3.455096 5.361821 4.690110 7.208299 8.412662 8.333234 10.030979 3.431244 2.157724 9.734516 10.524454 2.191879 1.095248 5.938970 7.327517 9.343920 7.877440 4.344475 2.484394 10.331178 11.611268 2.516992 0.000000 C18H10Br2 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 0 376.00059999999974 AuxInfo=1/0/N:19,20,17,15,16,13,18,12,11,9,6,8,5,7,4,3,14,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;s5;s6;s3s6;s1s4s8;s4;s7s11;s5;s2s7;s6;s8;s13;s14s17;s15;s16s19;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4098680 0.1115944 0.0877129 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= 48625 LenC2= 8696 LenP2D= 28841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.25D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -717.527938786535 -717.594876774101 -0.066937987566 -717.717432601178 -0.122555827078 -717.342961120146 0.374471481032 -717.708639088428 -0.365677968281 -717.756570251198 -0.047931162770 -717.756652248630 -0.000081997432 -717.756713971560 -0.000061722931 -717.756720431358 -0.000006459798 -717.756722533123 -0.000002101765 -717.756722646723 -0.000000113600 -717.756722661695 -0.000000014972 -717.756722662250 -0.000000000555 -717.756722662454 -0.000000000204 -717.756722662430 0.000000000024 -717.756722662446 -0.000000000016 -717.756722662 16 6.963273613848e+02 -4.203472760285e+03 1.514930973492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082039. IVT= 169486 IEndB= 169486 NGot= 402653184 MDV= 96115818 LenX= 96115818 LenY= 96066093 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652658 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921761. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.11D-14 1.08D-09 XBig12= 1.51D+03 2.17D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.11D-14 1.08D-09 XBig12= 2.10D+02 2.07D+00. 90 vectors produced by pass 2 Test12= 1.11D-14 1.08D-09 XBig12= 2.43D+00 2.51D-01. 90 vectors produced by pass 3 Test12= 1.11D-14 1.08D-09 XBig12= 2.18D-03 5.30D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.08D-09 XBig12= 6.67D-07 7.19D-05. 18 vectors produced by pass 5 Test12= 1.11D-14 1.08D-09 XBig12= 5.17D-11 5.49D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.08D-09 XBig12= 8.77D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.958 12.221 268.738 -0.006 0.029 78.724 875.361 15.114 606.400 -0.015 0.065 118.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2413.800S 2018-02-23T18:59:48.000+01:00 -9.97178 -9.97156 -9.94144 -9.94130 -9.94100 -9.94069 -9.93956 -9.93599 -9.92823 -9.92665 -9.92313 -9.92219 -9.92109 -9.92066 -9.92042 -9.91941 -9.91871 -9.91804 -0.82951 -0.81194 -0.78054 -0.76765 -0.75146 -0.74039 -0.70747 -0.69869 -0.69456 -0.66599 -0.65157 -0.60198 -0.58703 -0.56905 -0.55203 -0.53480 -0.51310 -0.48383 -0.48003 -0.46464 -0.44551 -0.43288 -0.41947 -0.40703 -0.40146 -0.39475 -0.39222 -0.38414 -0.38010 -0.37540 -0.36077 -0.35980 -0.35124 -0.33304 -0.32511 -0.32090 -0.31236 -0.30404 -0.30174 -0.28927 -0.27776 -0.26045 -0.25813 -0.25121 -0.24591 -0.24171 -0.21300 -0.19364 -0.10522 -0.08384 -0.05526 -0.05416 -0.05328 -0.03925 -0.01965 0.00738 0.03099 0.04306 0.04748 0.04962 0.05088 0.05477 0.05812 0.07930 0.09617 0.10029 0.11094 0.12219 0.12593 0.13194 0.14268 0.14283 0.15803 0.16339 0.17896 0.18356 0.18623 0.19569 0.20053 0.20195 0.20848 0.21743 0.21870 0.23006 0.24262 0.25310 0.25769 0.26415 0.27052 0.27212 0.28841 0.29699 0.30071 0.30114 0.31552 0.31642 0.32524 0.33309 0.33405 0.34145 0.34496 0.34509 0.35085 0.35444 0.35641 0.36023 0.36109 0.36886 0.37344 0.37358 0.38024 0.38344 0.38446 0.39532 0.39973 0.39980 0.40924 0.41394 0.41944 0.42083 0.43266 0.44648 0.44927 0.44972 0.45804 0.46402 0.48305 0.48608 0.49053 0.49688 0.50579 0.52236 0.52768 0.52775 0.54634 0.55836 0.56321 0.56862 0.58158 0.59671 0.60365 0.60467 0.62720 0.63203 0.65160 0.66457 0.66782 0.69056 0.72657 0.73581 0.76160 0.80276 0.82109 0.85780 0.87583 0.88455 0.90315 0.92798 0.94093 0.95495 0.96316 0.97610 0.99879 1.00566 1.01336 1.02774 1.06835 1.08544 1.09319 1.12868 1.14582 1.16974 1.17754 1.18635 1.20913 1.23558 1.24679 1.25766 1.29579 1.30521 1.38584 1.44510 1.45110 1.49730 7.88232 8.86060 22.22806 22.41452 22.46993 22.51554 22.55901 22.56385 22.58254 22.60653 22.62311 22.66488 22.68553 22.69214 22.73376 22.75271 22.75691 22.77753 22.78331 22.81131 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 Br Br C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.012305 0.010268 0.294972 0.625071 0.204034 0.480369 0.543074 0.531215 -0.733242 -0.779483 -0.510698 -0.483963 -0.367323 -0.427071 -0.457369 -0.392204 -0.259366 -0.221857 -0.247134 -0.244712 0.230748 0.253429 0.248639 0.227193 0.249791 0.254303 0.237091 0.253434 0.233999 0.234487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br C C C C C C C C C C C C C C C C C C 0.012305 0.010268 0.294972 0.625071 0.204034 0.480369 0.543074 0.531215 -0.502494 -0.779483 -0.257269 -0.235324 -0.140129 -0.427071 -0.207578 -0.137901 -0.022275 0.031577 -0.013136 -0.010224 0.00000 4.98089518e-01 1.24331092e+00 1.57514326e-04 4.38958193e+02 1.22209522e+01 2.68737684e+02 -6.16231774e-03 2.93809905e-02 7.87239165e+01 -3.4991 -0.0007 -0.0006 -0.0004 3.1368 7.7733 30.8965 55.1100 84.7292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8819 55.1065 84.7202 95.7845 123.6569 165.3069 174.8081 182.9542 205.1968 228.9024 278.8202 295.0976 296.2310 341.9928 390.8705 417.6627 467.9832 471.0423 514.3790 518.9148 530.1822 546.9361 573.2833 582.1887 591.8946 632.2641 680.1621 697.8651 759.2849 763.9102 764.8437 772.2804 791.3256 812.0885 833.9334 859.3919 866.8374 870.9735 906.0348 907.5980 935.2005 971.1880 977.1408 985.6169 995.8216 998.7638 1028.2328 1076.1812 1106.8986 1141.6262 1172.2970 1179.0145 1201.8095 1228.3015 1241.4864 1254.4264 1269.9940 1288.5788 1324.3963 1370.0947 1379.5114 1389.4409 1400.6772 1423.0109 1427.1158 1439.9573 1474.3760 1490.6367 1542.2017 1551.7762 1585.5365 1603.9858 1617.2119 1628.9919 3125.0295 3140.2844 3143.5825 3152.0742 3155.0873 3158.3737 3169.5743 3172.8251 3176.7611 3180.0364 8.2604 5.7257 4.4790 24.2162 4.9593 8.3721 4.2523 11.8753 4.8119 13.5054 4.4465 7.4875 4.0886 6.4313 6.5622 3.6149 3.7000 5.5619 3.6555 7.0135 3.3871 7.3943 3.0218 6.8028 4.7247 6.8511 7.2473 2.9145 1.3237 1.6129 6.8356 6.9826 1.9909 5.8157 2.5266 1.7096 4.4509 1.5915 6.7998 1.4257 2.3950 1.4027 1.3560 5.3998 1.3448 1.3460 2.2353 2.1678 2.8321 1.8482 1.2238 1.1646 1.4626 1.5625 1.7492 1.7078 2.4950 2.7222 2.4256 3.1164 4.9848 2.9507 2.2950 5.9262 3.2221 2.7126 2.6804 3.7463 6.2796 7.6597 5.7964 7.0047 6.7091 6.6202 1.0871 1.0893 1.0873 1.0905 1.0866 1.0948 1.0909 1.0986 1.0968 1.0980 0.0046 0.0102 0.0189 0.1309 0.0447 0.1348 0.0766 0.2342 0.1194 0.4169 0.2037 0.3842 0.2114 0.4432 0.5907 0.3715 0.4774 0.7271 0.5698 1.1127 0.5610 1.3032 0.5851 1.3585 0.9753 1.6137 1.9754 0.8363 0.4496 0.5545 2.3560 2.4537 0.7345 2.2597 1.0352 0.7439 1.9705 0.7113 3.2888 0.6920 1.2341 0.7795 0.7629 3.0906 0.7857 0.7911 1.3924 1.4793 2.0445 1.4192 0.9909 0.9538 1.2447 1.3889 1.5885 1.5834 2.3709 2.6631 2.5068 3.4467 5.5892 3.3562 2.6528 7.0704 3.8664 3.3138 3.4330 4.9045 8.7996 10.8673 8.5854 10.6179 10.3383 10.3505 6.2551 6.3292 6.3305 6.3834 6.3732 6.4346 6.4569 6.5161 6.5212 6.5419 0.0009 0.1400 0.2448 0.0311 1.2446 0.4998 0.6769 0.3064 1.3165 3.0079 2.4727 2.0892 5.1156 0.3498 0.4394 2.5078 3.1838 3.9785 1.7254 0.7952 5.4446 1.0016 2.9264 21.5739 0.4405 7.6098 27.8265 0.0552 108.9578 3.3773 33.1460 37.2736 4.7758 3.1988 15.0319 41.3448 36.5665 41.1043 18.7777 0.8982 5.5866 4.3995 2.3977 29.4598 0.0015 0.0043 5.1880 3.3042 41.6363 10.8184 2.2036 2.0508 2.2790 9.8049 35.9675 12.7460 22.7026 14.1118 8.8021 7.0920 11.3509 6.8191 6.9967 17.0003 2.8238 22.0193 8.6448 31.7219 42.5853 12.4097 10.3413 2.9171 7.7872 1.9196 1.2587 8.7397 7.5855 1.3041 4.9505 19.3349 7.8718 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