Gaussian 09 GINC-KIMIK2035 CBGUSER 000291864 EM64L-G09RevD.01 10-Apr-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 230.01709999999986 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,5,4,7,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:27BrONCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s1s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5627.inp" -scrdir="/scratch/" chk=000291864.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291864 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 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 7 27 4 5 6 7 14 15 8 16 17 9 10 18 19 20 21 11 22 12 23 13 24 13 25 26 1.9608 1.4319 0.9763 1.488 1.4857 1.4269 1.543 1.1101 1.1146 1.5306 1.1181 1.1146 1.4129 1.4143 1.1076 1.1022 1.1027 1.106 1.3946 1.0879 1.3938 1.0877 1.3977 1.0904 1.3983 1.0903 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 3 7 7 14 3 3 3 8 8 16 3 3 9 2 2 2 4 4 18 1 1 1 5 5 20 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 5 6 6 7 14 15 14 15 15 8 16 17 16 17 17 9 10 10 4 18 19 18 19 19 5 20 21 20 21 21 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 110.8822 114.0055 118.4244 118.2925 107.8858 111.3196 112.6979 109.9714 109.4814 105.4705 112.7452 108.4016 108.3841 110.4741 110.9086 105.6393 120.7952 120.032 118.9876 108.9856 103.2953 110.4763 112.1155 112.3138 109.2889 110.0743 107.2184 107.3143 112.4449 111.8363 107.7076 120.0031 120.957 119.0383 120.0342 120.718 119.2367 120.8845 119.3382 119.7773 120.8429 119.3957 119.7614 119.2461 120.3852 120.3685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 10 10 3 3 9 9 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 18 19 7 14 15 7 14 15 8 16 17 8 16 17 9 10 9 10 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 72.8002 -167.8331 -51.0535 118.0331 -2.7113 -120.9804 -95.7636 143.492 25.2229 77.0939 -160.2774 -46.0754 -69.1571 53.4716 167.6736 16.7219 -168.2744 161.477 -23.5193 175.96 62.2364 -61.2822 -62.4557 -176.1792 60.3022 52.9864 -60.7372 175.7443 -179.1466 -59.6778 61.658 59.3932 178.8621 -59.8022 -57.3942 62.0746 -176.5896 174.711 -4.8217 -0.3441 -179.8768 -174.7172 4.0593 0.3765 179.153 0.2904 -179.7587 179.8319 -0.2171 -0.3554 179.6871 -179.15 0.8925 -0.2604 179.8924 179.7888 -0.0584 0.2932 -179.8596 -179.7495 0.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 5565 NPrTT= 27561 LenC2= 5315 LenP2D= 18142. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 7.69D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00326 0.00335 0.00593 0.00825 0.01174 0.01906 0.01941 0.01998 0.02096 0.02115 0.02132 0.02140 0.02145 0.02512 0.02540 0.04403 0.04710 0.04804 0.04961 0.05409 0.05566 0.05647 0.05936 0.08892 0.09497 0.11887 0.12709 0.12932 0.14036 0.14275 0.15945 0.15976 0.15999 0.16000 0.16042 0.16103 0.16137 0.17170 0.21037 0.21750 0.22001 0.22019 0.22240 0.22925 0.24083 0.25019 0.26096 0.28377 0.29407 0.31881 0.32162 0.32305 0.32649 0.32805 0.33068 0.33305 0.33382 0.33476 0.34608 0.34774 0.34817 0.34931 0.35226 0.35318 0.40084 0.40435 0.41259 0.43451 0.44615 0.45318 0.46112 0.46718 0.51889 0.52682 RFO step: Lambda=-2.17616264D-07. 1 2 3 0.00188446 0.00000133 0.00000000 0.00000095 0.00000003 0.00000003 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 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 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 3.84893 2.77640 1.87152 2.78312 2.77889 2.67460 2.93117 2.09365 2.08840 2.91290 2.08702 2.08722 2.70117 2.70172 2.08115 2.09886 2.07997 2.07809 2.66378 2.06710 2.66381 2.06806 2.67073 2.07154 2.67075 2.07157 2.06844 1.91246 2.04776 2.11759 2.11755 1.97134 1.89380 1.93544 1.90483 1.89974 1.85488 1.92609 1.93874 1.90811 1.92373 1.90747 1.85828 2.11390 2.11630 2.05299 1.94375 1.82954 1.94963 1.92635 1.92230 1.88963 1.92370 1.83688 1.83995 1.96193 1.96525 1.92780 2.10862 2.10751 2.06702 2.10902 2.10944 2.06472 2.11468 2.07403 2.09446 2.11413 2.07436 2.09467 2.06690 2.10828 2.10800 1.21487 -2.98516 -0.94272 1.65743 -0.45692 -2.48793 -1.45850 2.71033 0.67933 1.68125 -2.46289 -0.41722 -1.48600 0.65304 2.69872 0.03625 -3.10405 -3.07866 0.06423 3.06615 1.04156 -1.04400 -1.10895 -3.13354 1.06409 0.90849 -1.11609 3.08153 3.12879 -1.11121 1.07970 0.98097 3.02415 -1.06812 -1.05554 0.98764 -3.10464 -3.13821 0.01237 0.00213 -3.13048 -3.13846 0.00732 0.00438 -3.13302 -0.00560 -3.14059 3.12722 -0.00778 -0.00764 3.14061 3.12986 -0.00507 0.00243 -3.13904 3.13735 -0.00412 0.00415 -3.13756 3.13901 -0.00270 -0.00001 -0.00011 -0.00003 0.00010 0.00001 0.00003 0.00005 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00008 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 -0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00008 -0.00001 -0.00008 0.00008 -0.00008 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -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 0.00003 0.00003 0.00003 0.00000 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00007 -0.00009 -0.00007 -0.00009 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00007 -0.00006 -0.00008 -0.00004 -0.00006 -0.00008 -0.00004 -0.00006 -0.00007 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00034 -0.00034 0.00001 0.00019 0.00000 -0.00002 0.00014 0.00003 -0.00002 0.00015 0.00000 0.00000 0.00013 0.00005 -0.00003 0.00006 0.00003 0.00001 -0.00007 -0.00008 -0.00007 -0.00004 -0.00010 -0.00003 -0.00012 -0.00003 -0.00004 -0.00031 -0.00017 0.00007 0.00011 -0.00020 0.00023 0.00009 -0.00025 0.00014 -0.00001 0.00014 -0.00010 0.00016 0.00002 -0.00020 -0.00003 0.00008 0.00008 -0.00016 0.00043 -0.00061 -0.00009 0.00019 0.00004 0.00000 0.00014 0.00000 -0.00007 -0.00003 -0.00001 -0.00003 0.00005 0.00003 -0.00009 0.00006 0.00000 -0.00007 0.00001 0.00005 -0.00005 0.00002 0.00005 -0.00007 0.00002 0.00000 -0.00002 -0.00210 -0.00201 -0.00241 -0.00109 -0.00081 -0.00098 -0.00149 -0.00121 -0.00138 -0.00194 -0.00189 -0.00189 -0.00154 -0.00149 -0.00148 0.00246 0.00221 0.00205 0.00180 0.00111 0.00148 0.00133 0.00110 0.00147 0.00132 0.00103 0.00140 0.00125 0.00027 0.00034 0.00027 0.00028 0.00035 0.00029 0.00042 0.00049 0.00043 -0.00020 0.00016 0.00004 0.00040 0.00020 0.00043 -0.00005 0.00019 -0.00004 0.00000 -0.00039 -0.00035 0.00005 0.00009 -0.00018 -0.00014 0.00004 -0.00006 0.00000 -0.00010 -0.00005 0.00005 -0.00008 0.00002 -0.00031 -0.00033 0.00001 0.00020 -0.00001 -0.00002 0.00014 0.00003 -0.00002 0.00015 0.00000 0.00000 0.00014 0.00005 -0.00004 0.00006 0.00002 0.00000 -0.00008 -0.00009 -0.00007 -0.00004 -0.00011 -0.00003 -0.00012 -0.00003 -0.00004 -0.00030 -0.00016 0.00010 0.00008 -0.00019 0.00023 0.00011 -0.00027 0.00014 -0.00002 0.00014 -0.00010 0.00017 0.00002 -0.00021 -0.00003 0.00011 0.00005 -0.00017 0.00043 -0.00061 -0.00010 0.00020 0.00005 0.00000 0.00013 -0.00001 -0.00009 -0.00003 0.00000 -0.00001 0.00006 0.00004 -0.00010 0.00007 0.00000 -0.00007 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00006 0.00001 0.00001 -0.00002 -0.00207 -0.00198 -0.00238 -0.00109 -0.00079 -0.00096 -0.00149 -0.00118 -0.00136 -0.00197 -0.00192 -0.00191 -0.00158 -0.00152 -0.00151 0.00239 0.00212 0.00198 0.00171 0.00108 0.00145 0.00129 0.00106 0.00143 0.00127 0.00097 0.00134 0.00118 0.00021 0.00026 0.00023 0.00022 0.00028 0.00024 0.00037 0.00042 0.00039 -0.00021 0.00015 0.00005 0.00040 0.00020 0.00043 -0.00006 0.00017 -0.00004 0.00000 -0.00039 -0.00035 0.00005 0.00009 -0.00017 -0.00013 0.00004 -0.00006 0.00000 -0.00010 -0.00004 0.00005 -0.00008 0.00002 3.84862 2.77608 1.87152 2.78332 2.77888 2.67458 2.93131 2.09368 2.08838 2.91305 2.08702 2.08723 2.70131 2.70177 2.08111 2.09892 2.07999 2.07810 2.66371 2.06701 2.66374 2.06802 2.67062 2.07151 2.67063 2.07154 2.06840 1.91216 2.04760 2.11768 2.11762 1.97115 1.89403 1.93555 1.90456 1.89988 1.85487 1.92623 1.93864 1.90827 1.92374 1.90726 1.85826 2.11401 2.11636 2.05282 1.94418 1.82892 1.94953 1.92655 1.92235 1.88963 1.92383 1.83687 1.83986 1.96191 1.96525 1.92779 2.10868 2.10755 2.06692 2.10909 2.10944 2.06464 2.11469 2.07408 2.09440 2.11415 2.07441 2.09461 2.06691 2.10829 2.10798 1.21279 -2.98714 -0.94510 1.65634 -0.45771 -2.48889 -1.45999 2.70915 0.67797 1.67928 -2.46481 -0.41912 -1.48758 0.65152 2.69721 0.03864 -3.10192 -3.07668 0.06595 3.06722 1.04301 -1.04271 -1.10790 -3.13211 1.06536 0.90946 -1.11475 3.08272 3.12900 -1.11095 1.07993 0.98119 3.02443 -1.06788 -1.05517 0.98806 -3.10425 -3.13842 0.01251 0.00218 -3.13007 -3.13826 0.00776 0.00433 -3.13284 -0.00564 -3.14060 3.12683 -0.00812 -0.00759 3.14070 3.12969 -0.00521 0.00247 -3.13910 3.13735 -0.00422 0.00411 -3.13750 3.13893 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000028 0.005763 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.849841e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 7 27 4 5 6 7 14 15 8 16 17 9 10 18 19 20 21 11 22 12 23 13 24 13 25 26 2.0368 1.4692 0.9904 1.4728 1.4705 1.4153 1.5511 1.1079 1.1051 1.5414 1.1044 1.1045 1.4294 1.4297 1.1013 1.1107 1.1007 1.0997 1.4096 1.0939 1.4096 1.0944 1.4133 1.0962 1.4133 1.0962 1.0946 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 5 3 3 3 7 7 14 3 3 3 8 8 16 3 3 9 2 2 2 4 4 18 1 1 1 5 5 20 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 5 6 6 7 14 15 14 15 15 8 16 17 16 17 17 9 10 10 4 18 19 18 19 19 5 20 21 20 21 21 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 109.576 117.3281 121.3287 121.3265 112.9493 108.5065 110.8928 109.1388 108.847 106.277 110.3567 111.0817 109.3264 110.2214 109.2898 106.4719 121.1174 121.2551 117.6274 111.3688 104.8247 111.7055 110.3718 110.1398 108.2676 110.2199 105.2457 105.4212 112.4104 112.6005 110.455 120.8153 120.7513 118.4315 120.8381 120.862 118.2995 121.162 118.8334 120.0035 121.1307 118.8522 120.016 118.4248 120.7956 120.7796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 27 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 10 10 3 3 9 9 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 18 19 7 14 15 7 14 15 8 16 17 8 16 17 9 10 9 10 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 69.6068 -171.0369 -54.0138 94.9639 -26.1797 -142.5477 -83.5659 155.2905 38.9225 96.3285 -141.1133 -23.9047 -85.1416 37.4165 154.6251 2.0769 -177.8488 -176.3941 3.6802 175.6773 59.6771 -59.8167 -63.5384 -179.5386 60.9677 52.0528 -63.9474 176.5588 179.2666 -63.6678 61.8621 56.2055 173.2711 -61.199 -60.4782 56.5875 -177.8826 -179.8061 0.7085 0.1222 -179.3632 -179.8206 0.4196 0.2512 -179.5086 -0.3208 -179.9427 179.1763 -0.4456 -0.4379 179.9435 179.3279 -0.2907 0.1394 -179.8539 179.757 -0.2363 0.2379 -179.7688 179.8521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.01709999999986 AuxInfo=1/0/N:13,11,12,9,10,8,5,4,7,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:27BrONCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s1s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.085356 0.000000 4.246421 3.707366 0.000000 4.925274 2.422582 1.488029 0.000000 2.871833 4.710438 1.485656 2.494021 0.000000 4.940773 4.530486 1.426919 2.504338 2.500567 0.000000 6.157686 1.431892 2.450624 1.543041 3.529533 3.328199 0.000000 1.960767 5.525867 2.511602 3.190684 1.530569 3.145183 4.567618 0.000000 6.195026 4.367394 2.469152 2.883543 3.787227 1.412892 3.436263 4.298646 0.000000 4.832078 5.893353 2.461007 3.799050 2.886640 1.414339 4.615094 3.365653 2.435869 0.000000 7.135451 5.617543 3.738864 4.276903 4.922838 2.431402 4.744296 5.314329 1.394585 2.795832 0.000000 6.002537 6.859775 3.733311 4.934352 4.275528 2.432363 5.648225 4.600084 2.796841 1.393803 2.412166 0.000000 7.064083 6.756060 4.242763 5.138734 5.131463 2.818684 5.714659 5.450336 2.428938 2.428202 1.397749 1.398261 0.000000 4.446070 2.705194 2.155863 1.110118 2.517473 3.367445 2.187113 2.956925 3.904185 4.517059 5.282755 5.745881 6.075386 0.000000 5.451899 2.625192 2.176339 1.114572 3.270916 2.653961 2.184118 3.591759 2.568401 4.010838 3.877706 4.943042 4.902032 1.770513 0.000000 3.042492 5.531756 2.122718 3.414851 1.118057 2.728037 4.225584 2.188570 4.126934 2.601670 5.067248 3.938480 5.005172 3.583200 4.194118 0.000000 3.029249 4.464417 2.119937 2.633981 1.114639 3.407649 3.399393 2.191518 4.584655 3.924290 5.817736 5.317643 6.133968 2.328969 3.600311 1.778873 0.000000 6.839793 2.001610 2.747082 2.212349 4.058603 3.169166 1.107567 5.144771 2.959249 4.425264 4.102732 5.248704 5.129427 3.122428 2.557307 4.578731 4.140542 0.000000 6.063601 2.090335 2.739863 2.210758 3.479666 3.806680 1.102247 4.724831 4.196291 4.908985 5.477948 6.035516 6.288278 2.559903 3.118494 4.029162 3.086333 1.802275 0.000000 2.518064 5.125830 2.808304 2.948482 2.201678 3.548232 4.420010 1.102714 4.447268 4.085582 5.549889 5.267353 5.907819 2.479047 3.160606 3.123859 2.578462 5.109150 4.716824 0.000000 2.521670 6.086957 2.815645 3.674001 2.196666 2.913619 5.088248 1.106049 3.991838 2.844293 4.775951 3.878557 4.739890 3.691850 3.843441 2.551962 3.122024 5.476666 5.379629 1.783609 0.000000 6.619978 3.539266 2.720348 2.536926 4.151343 2.182012 2.886115 4.677173 1.087913 3.431312 2.145062 3.884522 3.405265 3.569477 1.994974 4.694851 4.760246 2.393897 3.829334 4.596184 4.547832 0.000000 4.126642 6.355522 2.701924 4.161782 2.547128 2.180634 5.019639 3.021962 3.429327 1.087721 3.883309 2.146340 3.405972 4.682169 4.571672 1.923898 3.548898 4.997451 5.114191 3.954857 2.592045 4.344975 0.000000 8.118031 5.877169 4.615243 4.901641 5.887993 3.416405 5.215817 6.250995 2.150341 3.886230 1.090399 3.401547 2.157893 5.921359 4.342571 6.106102 6.728259 4.470450 6.044463 6.367059 5.726225 2.456910 4.973688 0.000000 6.273282 7.886401 4.607383 5.901924 4.903924 3.417701 6.630635 5.142568 3.887115 2.150155 3.401241 1.090275 2.158080 6.646711 5.968731 4.376117 5.944541 6.253262 6.927403 5.923898 4.351775 4.974777 2.460259 4.303454 0.000000 7.997894 7.717489 5.328414 6.197086 6.189425 3.904641 6.723803 6.448496 3.412239 3.411439 2.160680 2.160965 1.085957 7.141609 5.900402 6.006420 7.203368 6.067579 7.309680 6.909572 5.665276 4.297482 4.298745 2.488581 2.488496 0.000000 6.909923 0.976347 4.059382 2.716806 4.800742 5.083638 2.000053 5.530725 5.100071 6.410496 6.409574 7.484194 7.496547 2.589999 3.038624 5.689296 4.364792 2.838305 2.324557 5.038530 6.228462 4.327263 6.750301 6.730484 8.481699 8.493003 0.000000 0.6412036 0.3020635 0.2138659 -9.94657 -9.94135 -9.90159 -9.90123 -9.89876 -9.89799 -9.89213 -0.94727 -0.87588 -0.77792 -0.76749 -0.70013 -0.68790 -0.67514 -0.63730 -0.58809 -0.57665 -0.54682 -0.52156 -0.48980 -0.46855 -0.44951 -0.43617 -0.42462 -0.40827 -0.40212 -0.38904 -0.38496 -0.37562 -0.37360 -0.35042 -0.34338 -0.33492 -0.32686 -0.31334 -0.29865 -0.27883 -0.26215 -0.25045 -0.24789 -0.22780 -0.22686 -0.17423 -0.04689 -0.03404 -0.02088 0.02588 0.03013 0.03276 0.04892 0.08355 0.08962 0.09314 0.10387 0.11220 0.11727 0.12273 0.12587 0.13869 0.14091 0.14400 0.15186 0.15406 0.16438 0.17461 0.18217 0.19563 0.20660 0.21968 0.22267 0.23799 0.24114 0.25577 0.26193 0.26813 0.28563 0.29654 0.30705 0.32360 0.32430 0.33543 0.34594 0.35321 0.36706 0.37298 0.37991 0.38133 0.39472 0.39635 0.41264 0.41672 0.42128 0.43190 0.43970 0.44477 0.45557 0.46443 0.46827 0.46986 0.49545 0.51214 0.51938 0.54392 0.56883 0.62266 0.63430 0.64723 0.65234 0.66105 0.67396 0.70233 0.73561 0.79550 0.82176 0.84356 0.87581 0.88609 0.90744 0.94609 0.95113 0.95416 0.97921 0.98139 1.01533 1.03000 1.03473 1.06585 1.07695 1.10402 1.11420 1.14994 1.16907 1.17914 1.21641 1.25830 1.30959 1.33007 1.44016 1.50861 1.56272 1.64729 6.60366 22.29840 22.48214 22.49237 22.56343 22.56737 22.59192 22.62245 22.64900 22.69943 22.79794 31.55875 41.47981 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76357 -14.02908 -9.95473 -9.95215 -9.94885 -9.94657 -9.94135 -9.90159 -9.90123 -9.89876 -9.89799 -9.89213 -0.94727 -0.87588 -0.77792 -0.76749 -0.70013 -0.68790 -0.67514 -0.63730 -0.58809 -0.57665 -0.54682 -0.52156 -0.48980 -0.46855 -0.44951 -0.43617 -0.42462 -0.40827 -0.40212 -0.38904 -0.38496 -0.37562 -0.37360 -0.35042 -0.34338 -0.33492 -0.32686 -0.31334 -0.29865 -0.27883 -0.26215 -0.25045 -0.24789 -0.22780 -0.22686 -0.17423 -0.04689 -0.03404 -0.02088 0.02588 0.03013 0.03276 0.04892 0.08355 0.08962 0.09314 0.10387 0.11220 0.11727 0.12273 0.12587 0.13869 0.14091 0.14400 0.15186 0.15406 0.16438 0.17461 0.18217 0.19563 0.20660 0.21968 0.22267 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1S|2S|27 H 1S|2S 1.21229 0.77088 1.20350 1.11258 1.34994 0.40158 0.32461 0.54373 0.02493 0.02524 0.02408 1.13229 0.85956 0.94398 0.88974 1.04191 1.15305 1.26786 0.24067 0.41623 0.47751 1.15925 0.83098 0.81624 0.77510 0.92656 0.95513 1.16837 0.03127 0.12216 0.37863 1.17435 0.81416 0.73563 0.65528 0.91271 0.82654 0.89186 0.19877 0.05675 0.16640 1.17436 0.81419 0.73407 0.64561 0.89362 0.83483 0.89563 0.18966 0.11445 0.11287 1.17440 0.81407 0.76834 0.30395 0.82967 0.92553 0.82090 -0.10224 -0.10982 0.11864 1.17442 0.81420 0.74948 0.59192 0.93770 0.77479 0.87545 0.25929 0.05820 0.11081 1.17441 0.81415 0.72729 0.80172 0.88399 0.80476 0.92446 0.24980 0.15591 0.16146 1.17428 0.81409 0.74760 0.51954 0.92254 0.90714 0.82414 0.03807 0.17899 0.24450 1.17428 0.81410 0.74749 0.51151 0.93034 0.89967 0.82378 0.07094 0.14371 0.24735 1.17439 0.81408 0.75520 0.52522 0.92662 0.90676 0.78545 0.04845 0.09260 0.21855 1.17439 0.81409 0.75525 0.52226 0.92293 0.91050 0.78564 0.01287 0.13877 0.21164 1.17434 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3.806722 0.000000 5.151664 2.495044 1.472764 0.000000 2.948671 4.692478 1.470525 2.513959 0.000000 5.101353 4.591746 1.415337 2.517902 2.515910 0.000000 6.172745 1.469210 2.521197 1.551109 3.412756 3.321198 0.000000 2.036767 5.731461 2.472953 3.378607 1.541439 3.282689 4.625836 0.000000 6.474725 4.445535 2.477376 2.920349 3.829077 1.429398 3.447979 4.567425 0.000000 4.925966 5.956401 2.479305 3.833094 2.922955 1.429686 4.608934 3.427816 2.445913 0.000000 7.448080 5.695027 3.765480 4.329781 4.984043 2.468712 4.757029 5.613451 1.409613 2.815038 0.000000 6.161628 6.929494 3.766995 4.986912 4.332142 2.469256 5.647661 4.742162 2.815687 1.409628 2.428241 0.000000 7.334366 6.839187 4.288577 5.207785 5.207685 2.873240 5.730029 5.706740 2.458892 2.458537 1.413289 1.413301 0.000000 4.720512 2.773483 2.105312 1.107911 2.568005 3.380602 2.181799 3.141716 3.950910 4.554484 5.351208 5.808742 6.159974 0.000000 5.871077 2.678877 2.133359 1.105132 3.372811 2.712900 2.175951 3.953962 2.655204 4.096542 3.989653 5.058839 5.036770 1.770630 0.000000 3.070063 5.381669 2.133187 3.368113 1.104403 2.706190 3.988579 2.184625 4.086514 2.653110 5.048216 3.985446 5.028868 3.588442 4.229976 0.000000 3.096701 4.322476 2.111268 2.572130 1.104511 3.382286 3.179343 2.172748 4.554027 3.953712 5.807601 5.352730 6.159940 2.316775 3.593954 1.769577 0.000000 6.791694 2.049249 2.790180 2.192739 3.882632 3.111371 1.101297 5.166753 2.921228 4.358004 4.063772 5.183711 5.083612 3.098718 2.542083 4.254313 3.874087 0.000000 5.834173 2.144567 2.791694 2.196785 3.226925 3.740504 1.110670 4.586648 4.164585 4.827776 5.440357 5.957179 6.236526 2.529554 3.099194 3.644914 2.738166 1.792559 0.000000 2.557128 5.491708 2.793806 3.242977 2.209331 3.760643 4.616886 1.100672 4.850356 4.191391 5.987424 5.474261 6.271420 2.736099 3.669169 3.113288 2.522672 5.298782 4.703057 0.000000 2.559079 6.358924 2.782057 3.888683 2.210923 3.111904 5.205491 1.099678 4.357710 2.931769 5.189023 4.078843 5.095131 3.870032 4.261879 2.567806 3.107522 5.571924 5.295804 1.807418 0.000000 6.943862 3.634329 2.733701 2.578764 4.198306 2.199694 2.922098 4.985722 1.093863 3.449773 2.156800 3.909026 3.434977 3.622181 2.067564 4.642483 4.719283 2.397514 3.842128 5.067910 4.948675 0.000000 4.072583 6.434249 2.738817 4.206473 2.586742 2.201556 5.034290 2.917853 3.450919 1.094370 3.908855 2.155779 3.434261 4.723032 4.655949 2.073914 3.628410 4.954261 5.052365 3.867950 2.414416 4.377872 0.000000 8.475916 5.945853 4.638288 4.948921 5.949141 3.452335 5.226315 6.589532 2.163126 3.911164 1.096212 3.427072 2.179103 5.987648 4.444256 6.074143 6.704302 4.440296 6.015395 6.867330 6.189753 2.459086 5.005059 0.000000 6.365259 7.952047 4.640375 5.952931 4.952997 3.452960 6.625761 5.222017 3.911828 2.163358 3.427169 1.096228 2.179263 6.706291 6.086073 4.442568 5.989581 6.185268 6.836862 6.051069 4.459887 5.005241 2.457442 4.342019 0.000000 8.289426 7.804135 5.383147 6.275393 6.275611 3.967810 6.744073 6.723900 3.451666 3.451312 2.186199 2.186041 1.094570 7.238069 6.047497 6.039647 7.237777 6.028586 7.261191 7.298531 6.041805 4.335142 4.334055 2.521866 2.521829 0.000000 7.061909 0.990364 4.124182 2.759863 4.773439 5.126408 2.028411 5.691459 5.166598 6.460706 6.482858 7.546654 7.576767 2.629412 3.054659 5.550576 4.224843 2.881824 2.386642 5.330476 6.440543 4.408547 6.813399 6.798649 8.539299 8.579545 0.000000 0.6435433 0.2830690 0.2023855 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= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5565 NPrTT= 27561 LenC2= 5302 LenP2D= 18033. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 8.09D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -531.869567093177 -531.924780060186 -0.055212967010 -532.074939944786 -0.150159884600 -532.084211817101 -0.009271872314 -532.092747032720 -0.008535215619 -532.093948031644 -0.001200998925 -532.093963635278 -0.000015603634 -532.093968439767 -0.000004804489 -532.093968575128 -0.000000135360 -532.093968605592 -0.000000030464 -532.093968608473 -0.000000002881 -532.093968608699 -0.000000000226 -532.093968608699 0.000000000000 -532.093968609 13 5.209245180386e+02 -2.744718548428e+03 9.358637563873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049835. IVT= 96355 IEndB= 96355 NGot= 939524096 MDV= 858522182 LenX= 858522182 LenY= 858496460 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.01137208e-01 1.39821540e-01 4.53500858e-02 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 35 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011897889 -0.015542235 -0.001846071 0.000537422 0.026551281 0.010129632 0.008435582 -0.010554515 0.020347161 -0.008410763 0.000388943 -0.010097386 -0.002992909 0.004336801 -0.019682133 0.015668575 0.003943175 -0.007756603 -0.006226775 -0.000378236 0.003614360 -0.014609254 0.010900702 0.009401485 0.003442695 0.005009882 0.001883818 0.002746622 -0.002871671 -0.001766897 -0.006279764 0.006508285 0.004944328 -0.004117011 -0.009183722 -0.002923841 -0.011084059 -0.000960951 0.000587796 -0.001263048 -0.001603808 -0.004008925 0.001838812 -0.000954039 -0.004989248 0.006250532 0.003017431 0.006847721 -0.004930162 -0.002301120 0.003588180 0.001966917 -0.007739807 -0.001133990 -0.000778302 -0.006875423 -0.004440762 0.002092233 0.000256186 -0.001601187 0.002551183 -0.000003125 -0.002766928 0.000659290 0.003334191 0.000328489 0.000829799 -0.003249436 -0.001311938 -0.001925551 0.002917358 0.001627918 -0.001281996 -0.003531604 -0.001328028 -0.006108228 -0.000764269 0.000232000 0.011090271 -0.000650272 0.002121047 0.026551281 0.007144413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.104116766469 -532.104153428587 -0.000036662118 -532.104153032322 0.000000396265 -532.104153653353 -0.000000621031 -532.104153690173 -0.000000036820 -532.104153696316 -0.000000006143 -532.104153696732 -0.000000000416 -532.104153696790 -0.000000000058 -532.104153696795 -0.000000000005 -532.104153697 9 5.205370159712e+02 -2.726768526312e+03 9.270460409542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049835. IVT= 96355 IEndB= 96355 NGot= 939524096 MDV= 858522182 LenX= 858522182 LenY= 858496460 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= 12720 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.772757 -14.035035 -9.959130 -9.956197 -9.954956 -9.953330 -9.947389 -9.905178 -9.904798 -9.902562 -9.901653 -9.895723 -0.938696 -0.881180 -0.770585 -0.756678 -0.704096 -0.690009 -0.671732 -0.639514 -0.591193 -0.579529 -0.545130 -0.522083 -0.490504 -0.466851 -0.454923 -0.436730 -0.428727 -0.410678 -0.403729 -0.387868 -0.386376 -0.372393 -0.369390 -0.347452 -0.343941 -0.338239 -0.326515 -0.314737 -0.298754 -0.288999 -0.264091 -0.248459 -0.246671 -0.233668 -0.224460 -0.173453 -0.061334 -0.036688 -0.021001 0.019925 0.031129 0.032703 0.043193 0.077748 0.087783 0.090346 0.100852 0.110431 0.115831 0.117014 0.123536 0.131110 0.136728 0.141255 0.144369 0.156340 0.166485 0.170197 0.182166 0.190085 0.200473 0.211222 0.218142 0.234521 0.242559 0.248737 0.257957 0.264537 0.282763 0.290029 0.302864 0.312404 0.314793 0.329593 0.333868 0.350617 0.366211 0.367728 0.374312 0.378230 0.391380 0.393468 0.408360 0.414647 0.419217 0.421695 0.436632 0.443105 0.445993 0.450230 0.465593 0.467440 0.489544 0.508532 0.510247 0.545430 0.553732 0.619590 0.623105 0.630174 0.651195 0.664931 0.673831 0.698116 0.722615 0.779325 0.817435 0.842328 0.876051 0.887162 0.906330 0.935794 0.943779 0.950516 0.983407 0.995098 1.009094 1.021518 1.033894 1.085461 1.091600 1.097356 1.102829 1.142302 1.158530 1.174284 1.209191 1.223612 1.309350 1.322064 1.442934 1.497523 1.543124 1.627091 6.343125 22.292249 22.476109 22.485625 22.559885 22.562930 22.579956 22.616913 22.639847 22.689315 22.779694 31.545970 41.463406 29.119148 22.047195 15.958137 15.958018 15.959690 15.957624 15.957768 15.955873 15.955861 15.954818 15.954816 15.956097 2.537346 1.804473 1.427621 0.967142 1.376309 1.497580 1.604216 1.603637 1.453411 1.470471 1.436893 1.453023 1.057840 1.478743 1.295428 1.092979 1.300111 1.229765 1.231668 1.421279 1.287850 1.213170 1.253054 1.145510 1.216143 1.137140 1.096806 1.409145 1.427190 1.889597 1.376838 0.799732 0.726983 2.097489 1.136547 1.580334 1.341566 1.361893 1.548670 1.442573 0.453754 0.386206 0.713416 1.330549 0.906007 1.184269 1.285600 1.476996 1.469994 1.299194 1.331806 1.610024 1.277207 1.183174 1.483331 1.125632 1.276985 1.260193 1.330501 1.415255 1.340730 1.312760 1.185232 1.341563 1.418700 1.286320 1.175842 1.331095 1.568766 1.712517 1.593826 1.327514 1.767518 1.551961 1.653434 1.425544 1.890035 1.727942 2.024155 1.944177 1.719050 1.922771 1.891758 1.768329 1.442592 2.057661 2.034799 1.875743 1.825434 1.781906 1.342586 1.373134 1.834589 1.639184 2.117028 1.733137 2.210252 2.740549 2.440066 2.498610 2.278662 1.909519 2.051543 2.441611 2.944917 2.632409 2.609761 2.928800 2.836064 2.888156 2.889490 2.884856 2.941347 3.018386 2.787845 2.911469 2.902894 2.997103 2.760135 2.898811 2.651536 2.604863 2.622524 2.592631 2.672160 2.649238 2.625663 2.763911 2.809765 2.740882 2.976975 2.920748 4.150735 4.603152 3.044929 57.408911 57.407961 57.405564 57.406322 57.404486 57.381581 57.385504 57.391085 57.397514 57.381427 80.070137 105.852109 5.205370159712D+02 PT1497S 2018-04-10T17:01:25.000+02:00 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 Br O N C C C C C C C C C C H H H H H H H H H H H H H H 0.006657 -0.422802 -0.163689 -0.432453 -0.409280 0.456549 -0.346268 -0.697963 -0.370896 -0.363166 -0.247331 -0.248341 -0.264434 0.219899 0.240625 0.245774 0.249765 0.244813 0.204697 0.286670 0.312042 0.243545 0.230104 0.227591 0.227822 0.232812 0.337259 0.00000 -9.95333 -9.94739 -9.90518 -9.90480 -9.90256 -9.90165 -9.89572 -0.93870 -0.88118 -0.77058 -0.75668 -0.70410 -0.69001 -0.67173 -0.63951 -0.59119 -0.57953 -0.54513 -0.52208 -0.49050 -0.46685 -0.45492 -0.43673 -0.42873 -0.41068 -0.40373 -0.38787 -0.38638 -0.37239 -0.36939 -0.34745 -0.34394 -0.33824 -0.32652 -0.31474 -0.29875 -0.28900 -0.26409 -0.24846 -0.24667 -0.23367 -0.22446 -0.17345 -0.06133 -0.03669 -0.02100 0.01993 0.03113 0.03270 0.04319 0.07775 0.08778 0.09035 0.10085 0.11043 0.11583 0.11701 0.12354 0.13111 0.13673 0.14125 0.14437 0.15634 0.16649 0.17020 0.18217 0.19008 0.20047 0.21122 0.21814 0.23452 0.24256 0.24874 0.25796 0.26454 0.28276 0.29003 0.30286 0.31240 0.31479 0.32959 0.33387 0.35062 0.36621 0.36773 0.37431 0.37823 0.39138 0.39347 0.40836 0.41465 0.41922 0.42169 0.43663 0.44311 0.44599 0.45023 0.46559 0.46744 0.48954 0.50853 0.51025 0.54543 0.55373 0.61959 0.62311 0.63017 0.65119 0.66493 0.67383 0.69812 0.72261 0.77932 0.81744 0.84233 0.87605 0.88716 0.90633 0.93579 0.94378 0.95052 0.98341 0.99510 1.00909 1.02152 1.03389 1.08546 1.09160 1.09736 1.10283 1.14230 1.15853 1.17428 1.20919 1.22361 1.30935 1.32206 1.44293 1.49752 1.54312 1.62709 6.34312 22.29225 22.47611 22.48563 22.55989 22.56293 22.57996 22.61691 22.63985 22.68931 22.77969 31.54597 41.46341 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77276 -14.03504 -9.95913 -9.95620 -9.95496 -9.95333 -9.94739 -9.90518 -9.90480 -9.90256 -9.90165 -9.89572 -0.93870 -0.88118 -0.77058 -0.75668 -0.70410 -0.69001 -0.67173 -0.63951 -0.59119 -0.57953 -0.54513 -0.52208 -0.49050 -0.46685 -0.45492 -0.43673 -0.42873 -0.41068 -0.40373 -0.38787 -0.38638 -0.37239 -0.36939 -0.34745 -0.34394 -0.33824 -0.32652 -0.31474 -0.29875 -0.28900 -0.26409 -0.24846 -0.24667 -0.23367 -0.22446 -0.17345 -0.06133 -0.03669 -0.02100 0.01993 0.03113 0.03270 0.04319 0.07775 0.08778 0.09035 0.10085 0.11043 0.11583 0.11701 0.12354 0.13111 0.13673 0.14125 0.14437 0.15634 0.16649 0.17020 0.18217 0.19008 0.20047 0.21122 0.21814 0.23452 0.24256 0.24874 0.25796 0.26454 0.28276 0.29003 0.30286 0.31240 0.31479 0.32959 0.33387 0.35062 0.36621 0.36773 0.37431 0.37823 0.39138 0.39347 0.40836 0.41465 0.41922 0.42169 0.43663 0.44311 0.44599 0.45023 0.46559 0.46744 0.48954 0.50853 0.51025 0.54543 0.55373 0.61959 0.62311 0.63017 0.65119 0.66493 0.67383 0.69812 0.72261 0.77932 0.81744 0.84233 0.87605 0.88716 0.90633 0.93579 0.94378 0.95052 0.98341 0.99510 1.00909 1.02152 1.03389 1.08546 1.09160 1.09736 1.10283 1.14230 1.15853 1.17428 1.20919 1.22361 1.30935 1.32206 1.44293 1.49752 1.54312 1.62709 6.34312 22.29225 22.47611 22.48563 22.55989 22.56293 22.57996 22.61691 22.63985 22.68931 22.77969 31.54597 41.46341 -0.00001 -0.00003 -0.00004 -0.00015 -0.00004 -0.00007 -0.00004 -0.00005 -0.00005 -0.00007 -0.00012 -0.00004 0.00047 0.01668 -0.14679 0.41048 0.25195 0.21505 0.07811 -0.19161 0.12859 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0.02295 0.03019 0.20819 -0.05001 0.14348 -0.01858 0.14795 -0.50204 0.03029 0.27568 -0.06517 0.00119 -0.08406 0.10639 -0.03697 -0.28530 -0.01944 -0.01419 -0.00955 0.00284 0.00206 -0.00731 0.02401 0.02086 0.00556 -0.00002 0.00788 -0.00366 -0.03209 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.21358 0.76828 1.20496 1.14068 1.30743 0.42380 0.37502 0.52176 0.02723 0.02690 0.02458 1.13237 0.85948 0.94857 0.90664 1.04371 1.09600 1.29163 0.25387 0.39704 0.49974 1.15909 0.83120 0.80447 0.73130 0.93694 0.96793 1.18688 0.04010 0.13508 0.37580 1.17433 0.81421 0.73541 0.64335 0.91765 0.81422 0.90458 0.20653 0.07175 0.15938 1.17432 0.81421 0.73493 0.64157 0.89345 0.84486 0.90007 0.16604 0.08673 0.13537 1.17442 0.81413 0.76755 0.30211 0.82354 0.93012 0.81107 -0.09474 -0.13501 0.15579 1.17444 0.81424 0.74627 0.60074 0.93725 0.75315 0.88589 0.24507 0.05394 0.11221 1.17452 0.81409 0.73440 0.79717 0.87079 0.79444 0.90543 0.25568 0.15527 0.16738 1.17431 0.81413 0.74666 0.52863 0.91469 0.90455 0.81718 0.03820 0.16204 0.26191 1.17431 0.81413 0.74628 0.52794 0.92361 0.89425 0.81899 0.06239 0.13498 0.26178 1.17443 0.81411 0.75516 0.53587 0.92040 0.91060 0.76941 0.04543 0.08772 0.22581 1.17443 0.81411 0.75515 0.53530 0.91577 0.91460 0.77010 0.00740 0.12501 0.22770 1.17438 0.81421 0.75078 0.52640 0.93260 0.88791 0.79630 0.14866 0.01104 0.22367 0.51604 0.26856 0.51277 0.24196 0.51253 0.23300 0.51435 0.23900 0.51635 0.23585 0.51422 0.29046 0.51068 0.20782 0.51052 0.18093 0.51787 0.24662 0.51840 0.25182 0.51650 0.26048 0.51654 0.26051 0.51579 0.25548 0.49061 0.17251 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 Br O N C C C C C C C C C C H H H H H H H H H H H H H H -0.034218 -0.429058 -0.168778 -0.441408 -0.391556 0.451021 -0.323196 -0.669165 -0.362308 -0.358669 -0.238946 -0.239570 -0.265961 0.215397 0.245265 0.254472 0.246644 0.247799 0.195313 0.281494 0.308548 0.235517 0.229784 0.223014 0.222950 0.228736 0.336879 0.00000 3.79996998e-01 2.86096630e-01 1.47284518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9659 0.7272 0.3744 1.2656 -82.2921 -102.1112 -89.7041 9.3528 0.9325 2.6489 9.0770 -10.7420 1.6650 9.3528 0.9325 2.6489 -113.3953 70.0368 0.7170 -69.1661 77.9634 2.8184 -23.6641 32.9041 -1.0129 -2.1049 -2646.5753 -2787.7864 -223.5111 487.5858 -12.1512 356.4149 25.8957 -10.2811 -18.2330 -857.5124 -523.8214 -444.9680 37.3024 -1.5677 103.4644 0 -532.1041537 5.859E-9 3.697E-5 6.7485512,-7.9864486,1.2378973,6.9536151,0.6933094,1.9694177 C01 [X(C10H14Br1N1O1)] 0.379997 0.2860966 0.1472845 @ -0.000010831 -0.000002801 0.000017228 -0.000046663 -0.000020371 -0.000106814 -0.000046431 -0.000067296 -0.000086216 0.000020682 -0.000044455 0.000101181 -0.000041973 0.000075383 -0.000012367 0.000113298 -0.000015161 0.000031132 0.000071316 -0.000000010 0.000052689 0.000014485 -0.000011345 0.000039386 -0.000101773 0.000039093 0.000008697 -0.000069593 -0.000000638 -0.000015178 0.000021465 -0.000018269 -0.000015528 0.000007077 0.000030290 0.000012991 0.000024739 0.000007870 -0.000014321 0.000013582 0.000040742 0.000013615 0.000023531 0.000014139 -0.000009294 0.000002355 -0.000018395 -0.000016568 0.000006515 -0.000028746 0.000002138 0.000027382 0.000069738 0.000029549 0.000006037 0.000019272 -0.000015280 0.000015973 -0.000013533 -0.000004526 0.000009621 -0.000014384 -0.000009508 -0.000035312 -0.000021125 -0.000023363 -0.000018636 0.000001378 0.000008387 0.000004399 -0.000007773 -0.000005924 -0.000001273 0.000015663 0.000002394 0.000020021 0.000003565 -0.000002396 -0.000029993 -0.000032832 0.000017895 230.01709999999986 AuxInfo=1/0/N:13,11,12,9,10,8,5,4,7,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:27BrONCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s1s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000291864 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.01709999999986 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,5,4,7,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:27BrONCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s1s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6224.inp" -scrdir="/scratch/" chk=000291864-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 000291864 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 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000159 0.000056 0.036703 0.008996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.715847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.0812733276 159 363 159 48 48 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 27 27 27 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 0 230.01709999999986 AuxInfo=1/0/N:13,11,12,9,10,8,5,4,7,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:27BrONCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s1s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.260421 0.000000 4.292308 3.806723 0.000000 5.151663 2.495045 1.472764 0.000000 2.948671 4.692479 1.470525 2.513959 0.000000 5.101352 4.591746 1.415337 2.517902 2.515910 0.000000 6.172745 1.469210 2.521197 1.551110 3.412757 3.321198 0.000000 2.036767 5.731462 2.472953 3.378607 1.541439 3.282688 4.625836 0.000000 6.474724 4.445535 2.477375 2.920349 3.829077 1.429398 3.447979 4.567425 0.000000 4.925965 5.956401 2.479305 3.833094 2.922955 1.429686 4.608934 3.427815 2.445913 0.000000 7.448080 5.695027 3.765480 4.329781 4.984043 2.468713 4.757029 5.613451 1.409613 2.815039 0.000000 6.161628 6.929494 3.766995 4.986912 4.332142 2.469256 5.647661 4.742162 2.815686 1.409628 2.428241 0.000000 7.334366 6.839187 4.288577 5.207785 5.207686 2.873241 5.730029 5.706740 2.458892 2.458537 1.413289 1.413302 0.000000 4.720511 2.773483 2.105313 1.107911 2.568006 3.380602 2.181800 3.141717 3.950911 4.554485 5.351209 5.808742 6.159974 0.000000 5.871077 2.678877 2.133359 1.105133 3.372812 2.712900 2.175951 3.953962 2.655204 4.096542 3.989653 5.058839 5.036770 1.770630 0.000000 3.070063 5.381669 2.133187 3.368113 1.104403 2.706189 3.988578 2.184625 4.086513 2.653109 5.048216 3.985446 5.028868 3.588443 4.229976 0.000000 3.096700 4.322477 2.111268 2.572130 1.104511 3.382286 3.179344 2.172748 4.554027 3.953712 5.807602 5.352731 6.159941 2.316776 3.593955 1.769577 0.000000 6.791694 2.049249 2.790180 2.192740 3.882633 3.111371 1.101297 5.166754 2.921228 4.358005 4.063772 5.183712 5.083612 3.098719 2.542083 4.254313 3.874088 0.000000 5.834173 2.144567 2.791694 2.196786 3.226926 3.740504 1.110670 4.586649 4.164585 4.827776 5.440358 5.957180 6.236527 2.529554 3.099195 3.644914 2.738167 1.792560 0.000000 2.557128 5.491708 2.793805 3.242976 2.209331 3.760643 4.616886 1.100672 4.850356 4.191391 5.987424 5.474260 6.271420 2.736099 3.669169 3.113288 2.522672 5.298782 4.703057 0.000000 2.559080 6.358925 2.782058 3.888683 2.210924 3.111904 5.205491 1.099679 4.357710 2.931769 5.189023 4.078842 5.095131 3.870032 4.261879 2.567807 3.107523 5.571925 5.295805 1.807419 0.000000 6.943862 3.634329 2.733701 2.578765 4.198307 2.199694 2.922098 4.985722 1.093863 3.449773 2.156800 3.909026 3.434977 3.622182 2.067564 4.642482 4.719284 2.397514 3.842128 5.067909 4.948675 0.000000 4.072583 6.434250 2.738817 4.206474 2.586742 2.201556 5.034290 2.917853 3.450919 1.094370 3.908856 2.155779 3.434261 4.723033 4.655950 2.073914 3.628410 4.954262 5.052366 3.867951 2.414416 4.377872 0.000000 8.475916 5.945853 4.638288 4.948922 5.949142 3.452336 5.226316 6.589532 2.163127 3.911164 1.096212 3.427072 2.179103 5.987648 4.444256 6.074142 6.704303 4.440296 6.015396 6.867330 6.189753 2.459086 5.005059 0.000000 6.365259 7.952047 4.640375 5.952931 4.952997 3.452960 6.625761 5.222017 3.911828 2.163358 3.427170 1.096228 2.179263 6.706291 6.086074 4.442568 5.989581 6.185268 6.836862 6.051069 4.459887 5.005241 2.457442 4.342019 0.000000 8.289426 7.804135 5.383147 6.275394 6.275611 3.967811 6.744073 6.723901 3.451666 3.451312 2.186199 2.186041 1.094570 7.238070 6.047497 6.039647 7.237778 6.028586 7.261191 7.298532 6.041805 4.335142 4.334056 2.521865 2.521830 0.000000 7.061909 0.990364 4.124181 2.759863 4.773439 5.126408 2.028411 5.691459 5.166598 6.460706 6.482857 7.546654 7.576767 2.629412 3.054659 5.550576 4.224844 2.881823 2.386641 5.330476 6.440543 4.408547 6.813400 6.798649 8.539299 8.579545 0.000000 C10H14BrNO 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 0 230.01709999999986 AuxInfo=1/0/N:13,11,12,9,10,8,5,4,7,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:27BrONCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s1s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6435433 0.2830690 0.2023855 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= 5565 NPrTT= 27561 LenC2= 5302 LenP2D= 18033. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 8.09D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -531.889145596609 -531.935916022463 -0.046770425854 -532.082976338660 -0.147060316197 -532.093535305064 -0.010558966404 -532.102652997014 -0.009117691950 -532.104126278413 -0.001473281400 -532.104142184212 -0.000015905798 -532.104148158143 -0.000005973931 -532.104148384437 -0.000000226294 -532.104148405887 -0.000000021450 -532.104148410838 -0.000000004951 -532.104148411168 -0.000000000330 -532.104148411198 -0.000000000030 -532.104148411201 -0.000000000003 -532.104148411 14 5.205370352111e+02 -2.726768435223e+03 9.270459782729e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050099. IVT= 96619 IEndB= 96619 NGot= 939524096 MDV= 858521918 LenX= 858521918 LenY= 858496196 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523663 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82961582. 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 6.34D-15 1.19D-09 XBig12= 3.48D+02 9.01D+00. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.34D-15 1.19D-09 XBig12= 6.02D+01 1.94D+00. 81 vectors produced by pass 2 Test12= 6.34D-15 1.19D-09 XBig12= 2.90D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 6.34D-15 1.19D-09 XBig12= 5.43D-05 6.06D-04. 46 vectors produced by pass 4 Test12= 6.34D-15 1.19D-09 XBig12= 1.19D-08 1.69D-05. 3 vectors produced by pass 5 Test12= 6.34D-15 1.19D-09 XBig12= 1.49D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 6.34D-15 1.19D-09 XBig12= 3.97D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.796 14.840 149.030 -14.315 9.231 77.482 325.209 23.361 261.400 -41.122 27.578 126.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278.500S 2018-04-10T17:06:52.000+02:00 -18.77275 -14.03503 -9.95914 -9.95620 -9.95495 -9.95332 -9.94739 -9.90518 -9.90480 -9.90256 -9.90165 -9.89572 -0.93869 -0.88118 -0.77059 -0.75668 -0.70410 -0.69001 -0.67173 -0.63951 -0.59120 -0.57953 -0.54513 -0.52208 -0.49050 -0.46685 -0.45492 -0.43673 -0.42873 -0.41068 -0.40373 -0.38787 -0.38638 -0.37239 -0.36939 -0.34746 -0.34394 -0.33824 -0.32651 -0.31474 -0.29875 -0.28900 -0.26409 -0.24846 -0.24668 -0.23366 -0.22446 -0.17345 -0.06134 -0.03668 -0.02100 0.01993 0.03113 0.03271 0.04319 0.07776 0.08779 0.09036 0.10089 0.11045 0.11583 0.11702 0.12353 0.13111 0.13673 0.14125 0.14437 0.15634 0.16649 0.17021 0.18219 0.19009 0.20048 0.21123 0.21817 0.23456 0.24257 0.24875 0.25798 0.26455 0.28277 0.29003 0.30288 0.31241 0.31483 0.32961 0.33385 0.35059 0.36623 0.36774 0.37434 0.37825 0.39140 0.39347 0.40839 0.41469 0.41924 0.42173 0.43668 0.44311 0.44602 0.45022 0.46560 0.46740 0.48954 0.50860 0.51024 0.54547 0.55377 0.61960 0.62313 0.63018 0.65122 0.66493 0.67386 0.69813 0.72263 0.77933 0.81744 0.84233 0.87604 0.88716 0.90634 0.93579 0.94378 0.95052 0.98341 0.99513 1.00911 1.02152 1.03390 1.08553 1.09162 1.09737 1.10283 1.14232 1.15853 1.17429 1.20920 1.22363 1.30942 1.32209 1.44293 1.49756 1.54317 1.62709 6.34311 22.29225 22.47611 22.48562 22.55989 22.56294 22.57995 22.61691 22.63985 22.68932 22.77970 31.54597 41.46341 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 Br O N C C C C C C C C C C H H H H H H H H H H H H H H -0.034221 -0.429073 -0.168985 -0.441310 -0.391532 0.451181 -0.323211 -0.669183 -0.362474 -0.358524 -0.238895 -0.239588 -0.265972 0.215381 0.245262 0.254441 0.246658 0.247797 0.195331 0.281501 0.308554 0.235549 0.229737 0.223010 0.222957 0.228742 0.336868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O N C C C C C C C C C C -0.034221 -0.092205 -0.168985 0.019333 0.109566 0.451181 0.119917 -0.079128 -0.126924 -0.128787 -0.015886 -0.016631 -0.037230 0.00000 7.17605403e-02 4.73246482e-01 1.37619596e-01 1.90796277e+02 1.48399316e+01 1.49030169e+02 -1.43152505e+01 9.23103359e+00 7.74821294e+01 0.0001 0.0004 0.0005 2.5305 5.4798 6.3282 31.3435 49.0646 53.5342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3164 49.0572 53.5280 65.9856 112.7013 135.8140 175.1623 190.7400 217.4483 272.7948 299.9757 315.6478 362.9410 389.5465 420.7664 506.5691 517.3749 563.3502 614.3604 630.8324 695.5017 743.7132 754.2433 768.0025 807.3166 815.2517 873.7886 948.3393 958.6031 961.7522 976.4295 978.4927 990.0355 1023.4187 1028.8843 1034.0070 1061.9987 1095.0392 1121.2076 1174.5263 1180.4378 1206.0422 1224.7290 1225.3851 1276.1034 1288.6219 1304.8900 1334.6293 1344.6683 1351.1359 1379.2469 1380.9043 1390.9714 1448.6124 1454.3343 1473.2162 1483.1050 1495.5931 1503.6900 1580.2444 1618.9190 2968.6074 2988.3418 3012.2519 3050.2934 3061.0452 3068.3582 3097.6499 3124.8909 3131.0906 3148.0491 3151.9599 3158.6044 3170.8860 3563.9584 6.8758 4.8013 5.6877 4.0496 2.1823 2.3880 6.7457 4.0957 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