Gaussian 09 GINC-KIMIK2070 CBGUSER 000258735 EM64L-G09RevD.01 21-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 341.9644999999998 0 1 AuxInfo=1/0/N:15,10,17,12,13,11,9,8,16,14,6,5,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrNC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s3;s6;s7;s8;s1s9s13;s8;s2s11;s12s16;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5350.inp" -scrdir="/scratch/" chk=000258735.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 000258735 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 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 15 16 17 14 16 4 7 10 5 8 6 9 7 11 12 13 15 14 18 19 20 21 16 22 17 23 14 24 25 26 27 17 28 1.9142 1.9113 1.4168 1.4082 1.4666 1.4397 1.4152 1.4471 1.3997 1.439 1.3984 1.4071 1.3949 1.4917 1.3868 1.0894 1.1056 1.1056 1.1046 1.3901 1.0904 1.3885 1.0856 1.4077 1.092 1.099 1.1002 1.099 1.4107 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 5 4 4 6 5 5 7 3 3 6 4 4 13 5 5 14 3 3 3 19 19 20 6 6 16 7 7 17 8 8 14 1 1 9 8 8 8 25 25 26 2 2 11 12 12 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 7 10 10 5 8 8 6 9 9 7 11 11 6 12 12 13 15 15 14 18 18 19 20 21 20 21 21 16 22 22 17 23 23 14 24 24 9 13 13 25 26 27 26 27 27 11 17 17 16 28 28 108.8624 126.4061 124.7315 108.0644 131.2216 120.714 107.4635 120.7543 131.7822 106.9185 133.1132 119.9683 108.6911 130.0771 121.2318 117.3137 122.5875 120.0988 117.3811 120.35 122.269 110.8768 110.8802 110.8323 108.7234 107.7025 107.7038 117.719 120.3264 121.9545 117.8483 121.1794 120.9723 121.1826 119.4593 119.3581 119.0018 118.3439 122.6543 111.5153 112.2197 111.5145 106.4923 108.3161 106.4928 118.9913 118.3674 122.6413 120.5912 119.685 119.7238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 4 4 10 10 4 4 4 7 7 7 3 3 8 8 3 3 5 5 4 4 9 9 4 4 6 6 5 5 11 11 5 5 7 7 3 3 6 6 4 4 15 15 4 4 4 13 13 13 5 5 18 18 6 6 22 22 7 7 23 23 8 8 24 24 2 2 11 11 3 3 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 4 4 4 4 7 7 7 7 10 10 10 10 10 10 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 17 17 17 17 5 8 5 8 6 12 6 12 19 20 21 19 20 21 6 9 6 9 13 15 13 15 7 11 7 11 14 18 14 18 3 12 3 12 16 22 16 22 17 23 17 23 14 24 14 24 25 26 27 25 26 27 1 13 1 13 2 17 2 17 16 28 16 28 1 9 1 9 12 28 12 28 -0.0068 179.999 -179.975 0.0308 0.0069 -179.9981 179.9758 -0.0292 -60.4306 60.4462 -179.9903 119.6059 -119.5173 0.0463 0.004 -179.9958 179.999 -0.0009 179.995 -0.0055 0.0014 -179.9992 0.0002 -179.9991 180.0 0.0007 -0.0002 179.9999 180.0 0.0001 -0.0043 -179.9998 179.9951 -0.0004 -179.9998 -0.0008 0.001 180.0 -179.9949 0.006 -0.0004 -179.9996 -0.0009 179.9985 179.9997 -0.0009 60.5953 179.9795 -60.6363 -119.4053 -0.0211 119.3631 -179.9992 0.0008 0.0006 -179.9994 179.9989 -0.0007 -0.0001 -179.9997 0.0007 -179.999 179.9998 0.0002 179.9998 -0.0002 0.0004 -179.9996 -179.9998 -0.0001 -0.0001 179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 7503 NPrTT= 37488 LenC2= 7086 LenP2D= 23919. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 3.42D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00810 0.00875 0.01225 0.01512 0.01603 0.01627 0.01710 0.01758 0.01766 0.01780 0.02029 0.02036 0.02064 0.02073 0.02095 0.02125 0.02130 0.02138 0.02159 0.02172 0.02189 0.07056 0.07233 0.07348 0.07505 0.13189 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16046 0.16083 0.17634 0.18327 0.21531 0.22482 0.23518 0.23541 0.24424 0.24808 0.24998 0.25000 0.25000 0.25000 0.25081 0.30440 0.33075 0.33085 0.33177 0.33310 0.33628 0.33780 0.33788 0.34531 0.34605 0.34740 0.34859 0.35307 0.36149 0.36167 0.36930 0.38193 0.41666 0.41941 0.42309 0.42696 0.42885 0.43586 0.44556 0.46268 0.46461 0.47090 0.48192 0.50600 RFO step: Lambda=-1.46580658D-06. 1 2 0.00051643 0.00000011 0.00000007 0.00000002 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 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 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 3.71652 3.71636 2.67926 2.66236 2.77125 2.72258 2.69349 2.74446 2.67218 2.71300 2.67241 2.67056 2.67468 2.87506 2.64656 2.06629 2.08540 2.08542 2.07922 2.65413 2.06686 2.66553 2.06796 2.67932 2.06864 2.08852 2.08393 2.08852 2.68288 2.06693 1.89705 2.22249 2.16365 1.88752 2.28111 2.11455 1.87381 2.11516 2.29422 1.86376 2.31907 2.10035 1.90263 2.26700 2.11355 2.03285 2.17942 2.07091 2.04486 2.11790 2.12043 1.94562 1.94563 1.90299 1.90295 1.88223 1.88226 2.05515 2.11646 2.11158 2.06485 2.13729 2.08104 2.12640 2.07401 2.08278 2.08290 2.06774 2.13255 1.95885 1.92074 1.95885 1.87048 1.88006 1.87049 2.07837 2.06903 2.13579 2.09668 2.09393 2.09258 -0.00002 3.14157 -3.14124 0.00035 0.00004 -3.14157 3.14128 -0.00033 -1.06529 1.06569 -3.14137 2.07673 -2.07548 0.00065 0.00000 3.14158 3.14159 -0.00002 -3.14156 0.00005 0.00004 -3.14153 0.00002 -3.14158 -3.14156 0.00002 -0.00002 3.14159 3.14156 -0.00002 -0.00004 3.14157 3.14156 -0.00002 -3.14157 0.00002 0.00001 -3.14159 -3.14156 0.00003 0.00001 -3.14158 -0.00003 3.14159 3.14154 -0.00002 1.06015 3.14155 -1.06023 -2.08142 -0.00002 2.08139 -3.14158 0.00003 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14158 0.00000 -0.00001 3.14157 -3.14159 0.00000 0.00000 3.14159 0.00030 0.00031 0.00000 0.00010 0.00007 0.00008 -0.00026 0.00006 0.00004 0.00008 0.00009 -0.00018 0.00035 0.00014 0.00006 -0.00010 0.00003 0.00003 0.00000 0.00012 -0.00012 0.00032 -0.00008 -0.00005 -0.00013 -0.00007 -0.00013 -0.00007 -0.00016 -0.00008 -0.00003 -0.00010 0.00013 0.00004 -0.00016 0.00012 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00007 -0.00002 0.00009 0.00003 0.00005 -0.00008 0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00003 0.00003 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00006 -0.00003 0.00006 -0.00003 0.00001 0.00007 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00006 -0.00007 0.00004 -0.00002 -0.00002 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00004 0.00004 0.00008 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00005 0.00003 -0.00001 0.00001 0.00010 0.00001 0.00003 0.00003 0.00003 0.00008 0.00002 -0.00002 -0.00010 0.00013 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00026 0.00024 0.00008 -0.00011 0.00002 -0.00001 -0.00001 0.00007 -0.00005 0.00000 0.00000 0.00011 -0.00011 0.00000 0.00001 -0.00013 0.00012 0.00007 -0.00003 -0.00004 0.00007 0.00008 -0.00014 0.00002 0.00015 0.00002 -0.00008 -0.00005 -0.00008 0.00009 0.00006 -0.00015 0.00009 -0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 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 -0.00002 -0.00001 0.00001 -0.00002 -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 0.00148 0.00164 0.00009 0.00019 0.00018 0.00012 -0.00055 0.00022 0.00001 0.00011 0.00009 -0.00058 0.00077 0.00047 0.00003 -0.00034 0.00006 0.00006 0.00004 0.00015 -0.00039 0.00070 -0.00022 -0.00034 -0.00036 -0.00028 -0.00043 -0.00028 -0.00053 -0.00028 -0.00006 -0.00016 0.00022 0.00006 -0.00058 0.00051 -0.00002 -0.00023 0.00026 -0.00003 -0.00008 0.00011 0.00005 0.00000 -0.00005 -0.00034 0.00059 -0.00025 -0.00012 0.00061 -0.00049 0.00008 0.00008 0.00016 -0.00004 -0.00015 -0.00015 -0.00016 0.00047 -0.00032 0.00005 0.00022 -0.00027 -0.00012 0.00037 -0.00025 -0.00030 0.00000 0.00030 -0.00005 0.00009 -0.00004 0.00008 -0.00016 0.00008 -0.00021 0.00010 0.00011 -0.00007 -0.00007 0.00014 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00001 0.00008 0.00004 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 -0.00004 0.00009 0.00023 -0.00003 0.00011 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00154 0.00167 0.00005 0.00021 0.00019 0.00014 -0.00057 0.00019 0.00004 0.00015 0.00013 -0.00051 0.00077 0.00046 0.00007 -0.00032 0.00007 0.00007 0.00002 0.00020 -0.00036 0.00069 -0.00021 -0.00024 -0.00036 -0.00025 -0.00041 -0.00025 -0.00045 -0.00026 -0.00008 -0.00026 0.00034 0.00010 -0.00059 0.00049 -0.00003 -0.00024 0.00027 -0.00005 -0.00005 0.00010 0.00006 0.00004 -0.00010 -0.00032 0.00032 0.00000 -0.00004 0.00050 -0.00047 0.00007 0.00007 0.00023 -0.00009 -0.00015 -0.00015 -0.00005 0.00036 -0.00031 0.00006 0.00009 -0.00015 -0.00005 0.00034 -0.00029 -0.00023 0.00008 0.00015 -0.00002 0.00023 -0.00001 0.00001 -0.00022 0.00001 -0.00011 0.00015 -0.00004 0.00002 -0.00008 0.00006 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00005 0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00009 0.00024 -0.00005 0.00010 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.71806 3.71802 2.67930 2.66257 2.77143 2.72272 2.69292 2.74466 2.67222 2.71315 2.67254 2.67006 2.67545 2.87553 2.64663 2.06597 2.08547 2.08550 2.07924 2.65433 2.06649 2.66622 2.06775 2.67909 2.06828 2.08827 2.08352 2.08827 2.68242 2.06667 1.89697 2.22223 2.16399 1.88762 2.28052 2.11504 1.87378 2.11492 2.29449 1.86372 2.31902 2.10045 1.90269 2.26704 2.11345 2.03253 2.17975 2.07091 2.04483 2.11840 2.11996 1.94570 1.94571 1.90321 1.90286 1.88209 1.88211 2.05511 2.11682 2.11126 2.06492 2.13738 2.08089 2.12635 2.07434 2.08249 2.08266 2.06782 2.13270 1.95883 1.92098 1.95884 1.87049 1.87985 1.87050 2.07826 2.06918 2.13575 2.09670 2.09384 2.09264 -0.00003 3.14158 -3.14130 0.00032 0.00004 -3.14156 3.14132 -0.00029 -1.06524 1.06573 -3.14133 2.07673 -2.07549 0.00064 0.00001 3.14159 3.14159 -0.00002 -3.14158 0.00005 0.00004 -3.14152 0.00001 -3.14159 -3.14157 0.00002 -0.00001 3.14159 3.14156 -0.00002 -0.00003 3.14157 3.14157 -0.00002 -3.14158 0.00001 0.00001 -3.14159 -3.14157 0.00003 0.00001 -3.14158 -0.00003 3.14159 3.14153 -0.00004 1.06008 -3.14155 -1.05998 -2.08147 0.00008 2.08165 -3.14158 0.00002 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 -0.00002 3.14157 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000074 0.001977 0.000516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.345778e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 15 16 17 14 16 4 7 10 5 8 6 9 7 11 12 13 15 14 18 19 20 21 16 22 17 23 14 24 25 26 27 17 28 1.9667 1.9666 1.4178 1.4089 1.4665 1.4407 1.4253 1.4523 1.4141 1.4357 1.4142 1.4132 1.4154 1.5214 1.4005 1.0934 1.1035 1.1036 1.1003 1.4045 1.0937 1.4105 1.0943 1.4178 1.0947 1.1052 1.1028 1.1052 1.4197 1.0938 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 4 4 7 3 3 5 4 4 6 5 5 7 3 3 6 4 4 13 5 5 14 3 3 3 19 19 20 6 6 16 7 7 17 8 8 14 1 1 9 8 8 8 25 25 26 2 2 11 12 12 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 7 10 10 5 8 8 6 9 9 7 11 11 6 12 12 13 15 15 14 18 18 19 20 21 20 21 21 16 22 22 17 23 23 14 24 24 9 13 13 25 26 27 26 27 27 11 17 17 16 28 28 108.6929 127.3391 123.9679 108.147 130.6981 121.1549 107.3613 121.1895 131.4492 106.7859 132.873 120.3411 109.0128 129.8897 121.0974 116.4739 124.8717 118.6544 117.1619 121.3465 121.4915 111.4761 111.4766 109.033 109.031 107.8441 107.8458 117.7516 121.264 120.9844 118.3074 122.458 119.2346 121.834 118.8318 119.3343 119.3412 118.473 122.1859 112.2339 110.0506 112.2341 107.1706 107.7198 107.1712 119.0819 118.5465 122.3716 120.1308 119.9731 119.8961 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 7 7 10 10 4 4 10 10 4 4 4 7 7 7 3 3 8 8 3 3 5 5 4 4 9 9 4 4 6 6 5 5 11 11 5 5 7 7 3 3 6 6 4 4 15 15 4 4 4 13 13 13 5 5 18 18 6 6 22 22 7 7 23 23 8 8 24 24 2 2 11 3 3 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 4 4 4 4 7 7 7 7 10 10 10 10 10 10 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 17 17 17 5 8 5 8 6 12 6 12 19 20 21 19 20 21 6 9 6 9 13 15 13 15 7 11 7 11 14 18 14 18 3 12 3 12 16 22 16 22 17 23 17 23 14 24 14 24 25 26 27 25 26 27 1 13 1 13 2 17 2 17 16 28 16 28 1 9 1 9 12 28 12 -0.0013 179.999 -179.9801 0.0203 0.0022 -179.9986 179.9818 -0.019 -61.0367 61.0596 -179.9873 118.9876 -118.9161 0.037 -0.0001 179.9994 179.9997 -0.0009 -179.9982 0.0031 0.0022 -179.9966 0.0014 -179.9992 -179.998 0.0014 -0.001 179.9997 179.9984 -0.001 -0.0022 179.9985 179.9983 -0.0009 -179.9988 0.0009 0.0005 -179.9998 -179.9983 0.0017 0.0008 -179.9992 -0.0017 179.9998 179.9971 -0.0014 60.742 -180.0027 -60.7465 -119.2567 -0.0014 119.2548 -179.9993 0.0014 0.0 -179.9992 179.9998 0.0001 0.0001 -179.9996 -0.0002 179.9999 179.9998 -0.0002 -179.9993 -0.0001 -0.0008 179.9984 180.0 0.0 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.9644999999998 AuxInfo=1/0/N:15,10,17,12,13,11,9,8,16,14,6,5,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrNC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s3;s6;s7;s8;s1s9s13;s8;s2s11;s12s16;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.671383 0.000000 6.079935 6.063204 0.000000 4.687313 6.471677 1.416839 0.000000 4.154750 5.466079 2.311968 1.439697 0.000000 5.454309 4.155648 2.313558 2.327516 1.447117 0.000000 6.464777 4.674758 1.408195 2.297938 2.318816 1.439009 0.000000 4.185331 7.827612 2.579318 1.415207 2.481296 3.672646 3.689456 0.000000 2.856760 6.091023 3.637946 2.468356 1.399695 2.598559 3.700031 2.878296 0.000000 7.202887 7.146898 1.466634 2.573914 3.737817 3.730089 2.547031 3.221961 4.996382 0.000000 6.088463 2.856737 3.630586 3.710664 2.610741 1.398443 2.456997 5.013530 3.335568 4.969240 0.000000 7.814461 4.174981 2.552363 3.678211 3.661006 2.480044 1.407144 5.039001 4.998565 3.152350 2.867179 0.000000 2.864267 8.236640 3.774571 2.400080 2.790625 4.212427 4.641756 1.394941 2.451784 4.596124 5.381639 6.044529 0.000000 1.914154 7.473138 4.167113 2.773682 2.380685 3.787945 4.632661 2.441474 1.386764 5.304981 4.689749 6.014963 1.407671 0.000000 5.352007 8.986800 3.158080 2.549915 3.866400 4.869306 4.513525 1.491724 4.369638 3.097664 6.259023 5.702541 2.501635 3.804218 0.000000 7.473737 1.911316 4.152950 4.640389 3.799423 2.386713 2.763886 6.029315 4.692096 5.255155 1.390087 2.431365 6.587319 6.019077 7.118827 0.000000 8.237453 2.864473 3.753623 4.643155 4.219042 2.801886 2.394444 6.054470 5.382649 4.526500 2.457177 1.388499 6.878294 6.586402 6.899434 1.410669 0.000000 2.992726 5.678721 4.476140 3.457952 2.164942 2.917689 4.245667 3.967724 1.089430 5.898396 3.182832 5.397316 3.446498 2.173285 5.459044 4.570498 5.510067 0.000000 7.304799 7.825495 2.128127 2.915987 4.170007 4.334718 3.267819 3.257257 5.317969 1.105560 5.599436 3.901675 4.614203 5.461564 2.862608 5.943995 5.248037 6.267271 0.000000 7.304956 7.824726 2.128166 2.916133 4.169844 4.334283 3.267363 3.257806 5.317881 1.105558 5.598863 3.901052 4.614626 5.461717 2.863656 5.943298 5.247319 6.267062 1.797001 0.000000 8.151088 6.897546 2.126859 3.465945 4.415568 4.053939 2.664698 4.287753 5.763108 1.104626 5.098935 2.730729 5.640113 6.238723 4.190920 5.085383 4.104797 6.567212 1.784699 1.784713 0.000000 5.683195 2.988330 4.477781 4.266217 2.940297 2.164378 3.450200 5.421150 3.192791 5.885755 1.090409 3.957584 5.516919 4.576866 6.787051 2.173881 3.450700 2.690472 6.467582 6.467039 6.114027 0.000000 8.629368 5.021875 2.879648 4.212381 4.494359 3.469195 2.177234 5.458958 5.876916 2.941754 3.952787 1.085610 6.611985 6.772132 5.857827 3.421161 2.158225 6.373963 3.663573 3.662988 2.176262 5.043190 0.000000 2.944493 9.319956 4.706573 3.397052 3.882117 5.303695 5.678810 2.153305 3.425610 5.334799 6.467183 7.072135 1.092025 2.163642 2.701541 7.679339 7.951104 4.330642 5.232348 5.232910 6.419757 6.562957 7.578596 0.000000 6.033789 9.085507 3.180632 2.886137 4.240753 5.075467 4.542276 2.153066 4.889190 2.849743 6.456868 5.609927 3.231762 4.451909 1.099046 7.202649 6.858964 5.959663 2.241303 2.868938 3.869114 7.066385 5.649468 3.461748 0.000000 5.253548 9.938144 4.234562 3.466577 4.643881 5.788525 5.562081 2.162650 4.876086 4.176205 7.154416 6.785409 2.614131 4.020508 1.100233 8.098921 7.955320 5.944156 3.858369 3.859569 5.258244 7.583336 6.958030 2.344262 1.762093 0.000000 6.033461 9.085882 3.181190 2.886388 4.240919 5.075782 4.542747 2.153056 4.889173 2.850177 6.457178 5.610473 3.231508 4.451719 1.099046 7.203051 6.859462 5.959648 2.868132 2.242671 3.869795 7.066611 5.650079 3.461328 1.781851 1.762098 0.000000 9.321879 2.952821 4.681000 5.677043 5.310071 3.893667 3.391249 7.078947 6.469245 5.250836 3.433819 2.150098 7.949885 7.678603 7.838770 2.170433 1.092211 6.558618 5.958949 5.958185 4.641011 4.337838 2.488142 9.016432 7.739893 8.913404 7.740422 0.000000 0.4146023 0.1285151 0.0982283 -9.95272 -9.93062 -9.92102 -9.92092 -9.92070 -9.92017 -9.91925 -9.91601 -9.91504 -9.90657 -0.91790 -0.80703 -0.80620 -0.76157 -0.75812 -0.73490 -0.70031 -0.69250 -0.66633 -0.65309 -0.62191 -0.59022 -0.55283 -0.54297 -0.52789 -0.48674 -0.47915 -0.45062 -0.43589 -0.43233 -0.41689 -0.41446 -0.40985 -0.39354 -0.39093 -0.38777 -0.37576 -0.37511 -0.35641 -0.34153 -0.34066 -0.33079 -0.31743 -0.31687 -0.31671 -0.27619 -0.26906 -0.25236 -0.25150 -0.24835 -0.22591 -0.20542 -0.18319 -0.07102 -0.04302 -0.02995 -0.02820 -0.02582 -0.00808 0.03690 0.04680 0.04995 0.05018 0.05603 0.06057 0.06316 0.06954 0.08202 0.09002 0.09741 0.11008 0.11458 0.12216 0.12970 0.14376 0.14671 0.15068 0.15902 0.17356 0.18007 0.18233 0.18734 0.20596 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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 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 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 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 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|28 H 1S|2S 1.21224 0.79133 1.21486 1.10103 1.35841 0.40056 0.30419 0.55624 0.02448 0.01728 0.02162 1.21218 0.79140 1.11738 1.19800 1.35915 0.31621 0.38548 0.55589 0.01976 0.02057 0.02150 1.15911 0.83110 0.81414 0.72920 0.95953 0.95954 1.17781 0.11705 0.06713 0.42458 1.17430 0.81379 0.75434 0.37139 0.90156 0.86173 0.83368 -0.03882 0.07445 0.21231 1.17426 0.81376 0.74996 0.42108 0.91107 0.91600 0.81607 -0.12086 -0.14638 0.22942 1.17425 0.81377 0.74947 0.42407 0.91970 0.90672 0.81895 -0.10228 -0.12576 0.22818 1.17432 0.81384 0.76052 0.32370 0.87566 0.89780 0.82111 -0.07209 -0.04012 0.20595 1.17430 0.81394 0.75377 0.33791 0.90571 0.91736 0.79509 -0.25624 -0.11480 0.21541 1.17429 0.81396 0.74800 0.54608 0.91206 0.95032 0.78817 0.06448 0.16176 0.21539 1.17422 0.81436 0.73217 0.71839 0.96939 0.76898 0.95950 0.19660 0.09053 0.20853 1.17430 0.81395 0.74921 0.54231 0.90880 0.95562 0.78056 -0.01328 0.19828 0.21374 1.17428 0.81408 0.74680 0.51527 0.90887 0.94408 0.80164 0.02761 0.17378 0.25643 1.17434 0.81396 0.75080 0.55630 0.94514 0.90068 0.79038 0.20080 0.03231 0.23313 1.17443 0.81395 0.74276 0.67258 0.88883 0.83546 0.84395 0.00727 -0.01221 0.27969 1.17414 0.81426 0.72277 0.73195 0.93019 0.89561 0.92703 0.24987 0.16485 0.21386 1.17442 0.81398 0.74164 0.67658 0.84639 0.87376 0.84843 -0.00923 0.01800 0.28184 1.17436 0.81406 0.75384 0.52371 0.95059 0.89948 0.77772 0.12603 -0.07385 0.22368 0.51433 0.22536 0.51178 0.25041 0.51177 0.25040 0.51117 0.25175 0.51405 0.22689 0.51879 0.24469 0.51437 0.23453 0.51267 0.25910 0.51220 0.24033 0.51266 0.25907 0.51353 0.23987 0.9268 5.5803 -0.0005 5.6568 -124.8622 -106.0077 -123.0716 2.6075 0.0000 -0.0015 -6.8817 11.9728 -5.0911 2.6075 0.0000 -0.0015 44.4651 162.2032 0.0185 -4.6351 99.8314 0.0089 8.9860 47.2041 0.0041 -0.0022 -6229.4115 -2501.9107 -160.7638 3.1679 0.0955 28.2607 -0.0144 0.0953 -0.0232 -1474.8023 -1124.6800 -477.2744 0.0005 0.0306 16.9849 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 0 341.9644999999998 AuxInfo=1/0/N:15,10,17,12,13,11,9,8,16,14,6,5,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrNC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s3;s6;s7;s8;s1s9s13;s8;s2s11;s12s16;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.791884 0.000000 6.159554 6.149547 0.000000 4.765599 6.555675 1.417801 0.000000 4.230168 5.546220 2.314791 1.440727 0.000000 5.532266 4.235057 2.316001 2.331011 1.452308 0.000000 6.540261 4.759729 1.408859 2.296827 2.318316 1.435655 0.000000 4.267889 7.923433 2.584028 1.425332 2.496408 3.689257 3.696764 0.000000 2.920380 6.162518 3.657070 2.487033 1.414057 2.612968 3.712520 2.910443 0.000000 7.294698 7.217728 1.466482 2.585132 3.744563 3.727100 2.538542 3.237813 5.023188 0.000000 6.163893 2.919810 3.649941 3.729055 2.627518 1.414180 2.472284 5.044898 3.350608 4.979709 0.000000 7.895302 4.254123 2.556508 3.682720 3.666736 2.480735 1.413202 5.050406 5.015697 3.137303 2.879954 0.000000 2.921802 8.325509 3.790720 2.415270 2.801865 4.229216 4.655015 1.415379 2.467199 4.628980 5.408190 6.063804 0.000000 1.966698 7.559079 4.194013 2.799537 2.401890 3.813032 4.655075 2.475994 1.400499 5.344343 4.718715 6.043141 1.417837 0.000000 5.427636 9.136818 3.224359 2.612652 3.924425 4.936494 4.579918 1.521418 4.429977 3.176858 6.340732 5.772595 2.526502 3.849424 0.000000 7.564337 1.966612 4.184226 4.671688 3.829425 2.412936 2.793392 6.072435 4.722519 5.270871 1.404503 2.452691 6.629041 6.063742 7.216084 0.000000 8.334469 2.924317 3.782782 4.672391 4.247108 2.823618 2.424310 6.093033 5.416450 4.535381 2.474558 1.410538 6.920527 6.634023 6.995253 1.419718 0.000000 3.037761 5.754169 4.505869 3.484289 2.191764 2.948301 4.272097 4.003859 1.093432 5.932347 3.209989 5.428559 3.461636 2.181023 5.523083 4.611725 5.555523 0.000000 7.417589 7.897502 2.133862 2.942694 4.191619 4.341189 3.262829 3.291466 5.363200 1.103546 5.617348 3.882983 4.668920 5.521655 2.953007 5.961948 5.253712 6.317816 0.000000 7.417700 7.896830 2.133878 2.942846 4.191486 4.340820 3.262443 3.291959 5.363117 1.103559 5.616851 3.882433 4.669275 5.521771 2.953979 5.961338 5.253079 6.317626 1.797185 0.000000 8.215432 6.917905 2.100850 3.450791 4.386115 4.006820 2.615617 4.289187 5.753792 1.100276 5.060903 2.670966 5.653946 6.250098 4.269944 5.050611 4.065569 6.562497 1.781167 1.781197 0.000000 5.765939 3.025978 4.507173 4.298320 2.972742 2.191258 3.471877 5.468831 3.220255 5.907808 1.093733 3.973625 5.557533 4.617954 6.879095 2.179568 3.464968 2.728197 6.500256 6.499785 6.085275 0.000000 8.732631 5.089908 2.908295 4.240786 4.520358 3.486083 2.203321 5.492286 5.915091 2.946994 3.973977 1.094319 6.655678 6.823265 5.949952 3.439161 2.166767 6.422791 3.657381 3.656855 2.140782 5.067538 0.000000 2.993657 9.411694 4.722215 3.412345 3.896210 5.322853 5.692867 2.167016 3.445070 5.368567 6.496893 7.091975 1.094676 2.174698 2.699166 7.723716 7.995011 4.348766 5.288790 5.289269 6.440136 6.607754 7.622626 0.000000 6.124232 9.268413 3.276308 2.971887 4.324697 5.172294 4.640082 2.192866 4.972593 2.954717 6.569750 5.710834 3.269067 4.514888 1.105195 7.331693 6.985964 6.049185 2.362658 2.965832 3.979225 7.187975 5.769908 3.466995 0.000000 5.255904 10.051681 4.287156 3.497359 4.658359 5.819861 5.607683 2.163620 4.880352 4.270471 7.196350 6.843010 2.586437 4.004004 1.102767 8.164489 8.031352 5.947222 3.976594 3.977530 5.357943 7.629132 7.049720 2.287900 1.776839 0.000000 6.124243 9.268483 3.276334 2.971919 4.324749 5.172352 4.640114 2.192871 4.972642 2.954461 6.569819 5.710855 3.269060 4.514908 1.105198 7.331753 6.986003 6.049242 2.964367 2.363325 3.979198 7.188055 5.769905 3.466967 1.785063 1.776849 0.000000 9.420703 3.007398 4.709762 5.706269 5.339391 3.917151 3.421302 7.116683 6.504972 5.257390 3.455038 2.174283 7.992855 7.727765 7.933709 2.181721 1.093772 6.606850 5.958576 5.957901 4.604348 4.354518 2.491442 9.060821 7.865504 8.993092 7.865537 0.000000 0.4037419 0.1253775 0.0957859 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= 191 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 7503 NPrTT= 37488 LenC2= 7077 LenP2D= 23831. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 3.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -620.557408788332 -620.614756985917 -0.057348197585 -620.761153469759 -0.146396483843 -620.752382544291 0.008770925469 -620.804380684428 -0.051998140137 -620.804913213177 -0.000532528750 -620.805025114020 -0.000111900843 -620.805037596034 -0.000012482014 -620.805037970138 -0.000000374104 -620.805038133996 -0.000000163858 -620.805038145639 -0.000000011643 -620.805038146507 -0.000000000868 -620.805038146570 -0.000000000063 -620.805038146561 0.000000000009 -620.805038147 14 6.004901250599e+02 -3.538993252886e+03 1.263468906434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739252. IVT= 133842 IEndB= 133842 NGot= 402653184 MDV= 223621273 LenX= 223621273 LenY= 223583196 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.64624640e-01 2.19546902e+00 -2.05738471e-04 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 35 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012231572 -0.015703644 -0.000000691 -0.016016410 -0.013147176 0.000000275 -0.000332894 0.002423979 -0.000013883 -0.008532041 -0.005758870 0.000008339 -0.004274243 0.010193502 -0.000000826 0.005899071 0.011373320 0.000000319 0.008179425 -0.003404818 0.000007266 -0.008037084 0.004967955 0.000000312 -0.007456151 -0.006203209 0.000000171 0.000220981 0.002921386 0.000011043 0.005443073 -0.008267990 -0.000001656 0.013965540 0.008314812 -0.000002437 0.007163318 -0.004506136 -0.000001691 0.001324057 0.001265408 -0.000000657 0.009822559 0.011316369 0.000004495 -0.000432612 0.004020383 0.000000293 -0.014319890 -0.001624962 -0.000000217 0.000705440 -0.003321345 -0.000000043 -0.001453188 0.000546635 -0.001103015 -0.001442383 0.000545938 0.001094434 0.001257471 -0.003651120 0.000000253 -0.001569796 -0.002603569 0.000000359 -0.003201962 0.005301008 0.000000574 0.001431055 0.000643353 0.000000950 -0.000419471 0.003534151 0.002054093 0.001679089 -0.002465846 -0.000000618 -0.000424068 0.003538739 -0.002057779 -0.001410459 -0.000248253 0.000000335 0.016016410 0.005464707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.810451889369 -620.810476505818 -0.000024616449 -620.810471024736 0.000005481082 -620.810478351732 -0.000007326996 -620.810478633399 -0.000000281666 -620.810478642525 -0.000000009126 -620.810478644747 -0.000000002222 -620.810478644916 -0.000000000169 -620.810478644945 -0.000000000029 -620.810478644936 0.000000000008 -620.810478645 10 5.999700394885e+02 -3.521106663467e+03 1.254804005923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739252. IVT= 133842 IEndB= 133842 NGot= 402653184 MDV= 223621273 LenX= 223621273 LenY= 223583196 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 28 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 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 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 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 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|28 H 1S|2S 1.21367 0.78584 1.20786 1.09467 1.35857 0.40835 0.31519 0.56250 0.02455 0.01723 0.02252 1.21367 0.78542 1.11087 1.19114 1.35900 0.32742 0.39449 0.56265 0.01976 0.02086 0.02244 1.15911 0.83110 0.81421 0.72972 0.95814 0.96010 1.17756 0.12012 0.06939 0.42344 1.17432 0.81380 0.75437 0.38175 0.89719 0.86101 0.83132 -0.04910 0.06690 0.21279 1.17427 0.81379 0.74866 0.43846 0.90638 0.91090 0.81675 -0.12236 -0.14130 0.23160 1.17426 0.81379 0.74831 0.43934 0.91422 0.90460 0.81822 -0.10419 -0.12626 0.22946 1.17433 0.81385 0.76042 0.32558 0.87393 0.89846 0.82098 -0.07647 -0.04352 0.20625 1.17435 0.81397 0.75094 0.38339 0.89649 0.90361 0.79087 -0.24043 -0.10367 0.21720 1.17432 0.81399 0.74830 0.56138 0.90411 0.94601 0.78294 0.06363 0.15692 0.21972 1.17421 0.81436 0.73276 0.71685 0.97258 0.76680 0.96165 0.19114 0.08831 0.21104 1.17434 0.81397 0.74931 0.55774 0.89889 0.95213 0.77659 -0.01179 0.19442 0.21881 1.17431 0.81411 0.74562 0.53175 0.90201 0.93583 0.79899 0.02316 0.17292 0.26091 1.17437 0.81399 0.75176 0.56364 0.94174 0.89216 0.78432 0.19372 0.01586 0.23997 1.17450 0.81397 0.74337 0.67821 0.87456 0.81855 0.83819 0.01491 0.00000 0.27611 1.17418 0.81429 0.72233 0.73708 0.92161 0.88657 0.92451 0.23900 0.17101 0.21863 1.17450 0.81399 0.74299 0.67962 0.82922 0.85932 0.84105 0.00434 0.02039 0.27810 1.17439 0.81409 0.75413 0.53815 0.94602 0.89190 0.77295 0.12305 -0.06556 0.22936 0.51199 0.22952 0.51196 0.24910 0.51195 0.24910 0.51323 0.24937 0.51201 0.23084 0.51499 0.25353 0.51314 0.24041 0.50975 0.26226 0.51130 0.24447 0.50975 0.26225 0.51229 0.24128 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 Br Br N C C C C C C C C C C C C C C H H H H H H H H H H H -0.010953 -0.007721 -0.242887 0.055651 0.222850 0.188244 0.246194 0.413276 -0.371313 -0.629691 -0.324416 -0.359609 -0.371531 -0.232368 -0.809216 -0.243535 -0.178467 0.258485 0.238943 0.238941 0.237405 0.257143 0.231476 0.246442 0.227995 0.244231 0.227999 0.246432 0.00000 3.72038160e-01 2.26094962e+00 -1.43013260e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9456 5.7468 -0.0004 5.8240 -125.5793 -106.1052 -123.6401 2.5666 0.0006 -0.0015 -7.1378 12.3363 -5.1985 2.5666 0.0006 -0.0015 47.7495 167.7493 0.0199 -4.2683 104.6811 0.0084 9.4794 49.0232 0.0045 -0.0011 -6389.1471 -2560.4518 -162.2215 -3.0598 0.1059 27.5632 -0.0119 0.1088 -0.0132 -1510.6652 -1154.9242 -488.7984 0.0008 0.0360 16.2744 0 -620.8104786 5.607E-9 1.328E-4 -5.3067712,9.1717636,-3.8649924,1.9081696,0.0004381,-0.0011316 C01 [X(C14H11Br2N1)] 0.3720382 2.2609496 -0.000143 @ 0.000167126 -0.000245886 -0.000000087 -0.000227289 -0.000215113 0.000000053 0.000013011 0.000065860 -0.000002423 0.000320084 -0.000066038 -0.000001183 -0.000070161 -0.000066261 0.000001056 -0.000015175 -0.000002287 -0.000000151 -0.000197468 0.000090184 0.000000922 -0.000493222 0.000270558 -0.000000502 -0.000100759 -0.000052724 -0.000000017 0.000030168 -0.000023271 0.000001124 0.000139660 -0.000161410 -0.000000161 0.000355607 0.000195069 -0.000000255 0.000216217 -0.000272930 0.000001540 -0.000031929 0.000246527 0.000000275 0.000137285 0.000114842 -0.000001688 -0.000009270 0.000333732 -0.000000035 -0.000205669 -0.000347203 -0.000000009 0.000099952 0.000070313 -0.000000008 0.000008788 0.000028955 0.000020029 0.000007873 0.000028925 -0.000019672 0.000013858 0.000032112 -0.000000161 -0.000055194 0.000108246 0.000000048 0.000028572 -0.000075980 -0.000000019 -0.000119212 -0.000058903 -0.000000173 0.000018289 -0.000018153 -0.000070671 -0.000124238 0.000067512 -0.000000814 0.000017751 -0.000017898 0.000072975 0.000075345 -0.000028779 0.000000008 341.9644999999998 AuxInfo=1/0/N:15,10,17,12,13,11,9,8,16,14,6,5,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrNC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s3;s6;s7;s8;s1s9s13;s8;s2s11;s12s16;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000258735 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11Br2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.9644999999998 0 1 AuxInfo=1/0/N:15,10,17,12,13,11,9,8,16,14,6,5,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrNC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s3;s6;s7;s8;s1s9s13;s8;s2s11;s12s16;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6782.inp" -scrdir="/scratch/" chk=000258735-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 000258735 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 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000498 0.000140 0.003171 0.000906 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.978866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.5221166460 194 442 194 58 58 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 28 28 28 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 0 341.9644999999998 AuxInfo=1/0/N:15,10,17,12,13,11,9,8,16,14,6,5,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrNC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s3;s6;s7;s8;s1s9s13;s8;s2s11;s12s16;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.791884 0.000000 6.159555 6.149547 0.000000 4.765600 6.555675 1.417801 0.000000 4.230169 5.546220 2.314791 1.440727 0.000000 5.532266 4.235057 2.316001 2.331011 1.452308 0.000000 6.540262 4.759730 1.408859 2.296827 2.318316 1.435656 0.000000 4.267890 7.923433 2.584028 1.425332 2.496408 3.689257 3.696763 0.000000 2.920380 6.162519 3.657071 2.487034 1.414058 2.612968 3.712520 2.910443 0.000000 7.294698 7.217728 1.466482 2.585131 3.744563 3.727100 2.538542 3.237813 5.023188 0.000000 6.163894 2.919809 3.649942 3.729055 2.627518 1.414180 2.472284 5.044898 3.350608 4.979709 0.000000 7.895302 4.254123 2.556507 3.682719 3.666735 2.480735 1.413201 5.050406 5.015697 3.137303 2.879954 0.000000 2.921802 8.325509 3.790721 2.415270 2.801866 4.229216 4.655015 1.415379 2.467199 4.628981 5.408191 6.063804 0.000000 1.966698 7.559079 4.194014 2.799538 2.401891 3.813032 4.655075 2.475994 1.400499 5.344343 4.718716 6.043141 1.417837 0.000000 5.427637 9.136819 3.224360 2.612653 3.924425 4.936495 4.579918 1.521418 4.429978 3.176859 6.340733 5.772595 2.526503 3.849425 0.000000 7.564337 1.966612 4.184226 4.671688 3.829425 2.412936 2.793393 6.072435 4.722520 5.270871 1.404503 2.452692 6.629041 6.063742 7.216084 0.000000 8.334469 2.924317 3.782782 4.672391 4.247108 2.823618 2.424310 6.093033 5.416450 4.535381 2.474558 1.410538 6.920527 6.634023 6.995254 1.419718 0.000000 3.037760 5.754169 4.505869 3.484290 2.191765 2.948301 4.272098 4.003859 1.093432 5.932347 3.209990 5.428560 3.461636 2.181023 5.523083 4.611726 5.555523 0.000000 7.417590 7.897502 2.133862 2.942694 4.191619 4.341189 3.262829 3.291466 5.363200 1.103546 5.617348 3.882983 4.668920 5.521655 2.953007 5.961948 5.253712 6.317816 0.000000 7.417701 7.896829 2.133877 2.942845 4.191485 4.340820 3.262443 3.291959 5.363117 1.103558 5.616851 3.882432 4.669275 5.521771 2.953979 5.961338 5.253078 6.317626 1.797184 0.000000 8.215433 6.917906 2.100850 3.450791 4.386115 4.006821 2.615617 4.289187 5.753793 1.100276 5.060903 2.670966 5.653946 6.250099 4.269944 5.050611 4.065570 6.562498 1.781167 1.781196 0.000000 5.765939 3.025978 4.507173 4.298320 2.972741 2.191257 3.471877 5.468830 3.220255 5.907808 1.093733 3.973625 5.557533 4.617954 6.879095 2.179568 3.464967 2.728197 6.500255 6.499784 6.085276 0.000000 8.732631 5.089909 2.908294 4.240785 4.520357 3.486083 2.203320 5.492286 5.915091 2.946994 3.973977 1.094319 6.655678 6.823265 5.949952 3.439161 2.166767 6.422791 3.657380 3.656855 2.140782 5.067538 0.000000 2.993657 9.411693 4.722215 3.412345 3.896210 5.322853 5.692866 2.167016 3.445069 5.368566 6.496893 7.091975 1.094676 2.174697 2.699166 7.723716 7.995010 4.348766 5.288789 5.289269 6.440136 6.607754 7.622625 0.000000 6.124233 9.268413 3.276308 2.971887 4.324697 5.172295 4.640082 2.192866 4.972593 2.954717 6.569750 5.710833 3.269067 4.514888 1.105195 7.331693 6.985964 6.049184 2.362658 2.965832 3.979225 7.187975 5.769907 3.466994 0.000000 5.255905 10.051681 4.287156 3.497359 4.658360 5.819861 5.607683 2.163620 4.880352 4.270471 7.196351 6.843009 2.586437 4.004004 1.102766 8.164489 8.031352 5.947223 3.976594 3.977529 5.357943 7.629132 7.049720 2.287900 1.776839 0.000000 6.124243 9.268482 3.276333 2.971918 4.324749 5.172352 4.640114 2.192871 4.972641 2.954461 6.569819 5.710854 3.269060 4.514908 1.105198 7.331752 6.986002 6.049242 2.964367 2.363325 3.979198 7.188054 5.769905 3.466967 1.785063 1.776848 0.000000 9.420704 3.007399 4.709761 5.706269 5.339391 3.917151 3.421302 7.116682 6.504972 5.257389 3.455038 2.174283 7.992855 7.727765 7.933709 2.181721 1.093772 6.606850 5.958576 5.957901 4.604348 4.354518 2.491442 9.060820 7.865504 8.993092 7.865536 0.000000 C14H11Br2N 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 0 341.9644999999998 AuxInfo=1/0/N:15,10,17,12,13,11,9,8,16,14,6,5,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrNC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s5;s3;s6;s7;s8;s1s9s13;s8;s2s11;s12s16;s9;s10;s10;s10;s11;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4037418 0.1253775 0.0957859 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= 7503 NPrTT= 37488 LenC2= 7077 LenP2D= 23831. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 3.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -620.580267951890 -620.632138189662 -0.051870237772 -620.769744881807 -0.137606692145 -620.761238518483 0.008506363323 -620.809679290382 -0.048440771899 -620.810386122205 -0.000706831823 -620.810481665438 -0.000095543232 -620.810496678505 -0.000015013067 -620.810497098453 -0.000000419948 -620.810497382370 -0.000000283917 -620.810497395990 -0.000000013620 -620.810497396815 -0.000000000825 -620.810497396817 -0.000000000002 -620.810497396829 -0.000000000012 -620.810497397 14 5.999699628745e+02 -3.521106313892e+03 1.254803736975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739568. IVT= 134158 IEndB= 134158 NGot= 402653184 MDV= 223620957 LenX= 223620957 LenY= 223582880 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652706 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613980. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 9.07D-15 1.15D-09 XBig12= 7.43D+02 1.79D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.07D-15 1.15D-09 XBig12= 1.46D+02 2.18D+00. 84 vectors produced by pass 2 Test12= 9.07D-15 1.15D-09 XBig12= 1.17D+00 1.46D-01. 84 vectors produced by pass 3 Test12= 9.07D-15 1.15D-09 XBig12= 1.26D-03 3.74D-03. 67 vectors produced by pass 4 Test12= 9.07D-15 1.15D-09 XBig12= 2.44D-07 4.44D-05. 14 vectors produced by pass 5 Test12= 9.07D-15 1.15D-09 XBig12= 2.01D-11 5.23D-07. 2 vectors produced by pass 6 Test12= 9.07D-15 1.15D-09 XBig12= 3.57D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.200 -1.152 223.121 -0.009 -0.002 75.300 558.698 4.737 438.039 -0.015 -0.001 116.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1805.800S 2018-02-21T21:09:49.000+01:00 -14.06291 -9.96063 -9.95929 -9.95788 -9.95765 -9.95489 -9.93694 -9.92600 -9.92571 -9.92544 -9.92515 -9.92458 -9.92164 -9.91996 -9.91159 -0.91926 -0.80121 -0.79964 -0.75693 -0.75082 -0.73061 -0.69917 -0.69086 -0.66743 -0.65140 -0.62321 -0.59023 -0.55276 -0.54203 -0.52816 -0.48613 -0.47914 -0.44704 -0.43576 -0.43160 -0.41651 -0.41103 -0.40954 -0.39408 -0.38847 -0.38674 -0.37488 -0.37450 -0.35688 -0.34099 -0.33708 -0.33193 -0.31918 -0.31824 -0.31400 -0.27423 -0.26833 -0.25256 -0.25193 -0.24819 -0.22667 -0.20739 -0.18614 -0.07531 -0.04650 -0.04549 -0.04365 -0.02840 -0.01320 0.03744 0.04653 0.05018 0.05038 0.05618 0.05892 0.06171 0.06699 0.07843 0.08760 0.09665 0.10753 0.11034 0.11681 0.12868 0.13868 0.14593 0.14851 0.15618 0.16976 0.17660 0.17841 0.18372 0.20275 0.20451 0.20907 0.22350 0.22567 0.24290 0.24949 0.26357 0.26622 0.27098 0.27674 0.28827 0.29499 0.30085 0.30401 0.31689 0.32728 0.33886 0.34659 0.35429 0.35467 0.35696 0.36207 0.36484 0.36714 0.37273 0.38377 0.38602 0.39789 0.40333 0.40393 0.41293 0.42267 0.42369 0.42947 0.43570 0.44523 0.45088 0.45729 0.45951 0.46183 0.47025 0.48695 0.49966 0.52374 0.52814 0.53908 0.55427 0.56575 0.59714 0.60477 0.62563 0.63967 0.65167 0.67222 0.68309 0.68479 0.72814 0.74181 0.75686 0.77176 0.83480 0.85875 0.88586 0.91897 0.92725 0.93693 0.95611 0.97025 0.98146 0.99029 1.00067 1.01532 1.05049 1.07371 1.08096 1.10235 1.13300 1.15116 1.16690 1.17243 1.19573 1.21369 1.24485 1.26848 1.33524 1.33873 1.38511 1.41336 1.53486 7.46355 7.86784 22.25640 22.43864 22.50161 22.54318 22.56532 22.56794 22.61605 22.62767 22.65777 22.68466 22.70446 22.72925 22.77168 22.81089 31.53301 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 Br Br N C C C C C C C C C C C C C C H H H H H H H H H H H -0.010968 -0.007748 -0.242930 0.055702 0.222838 0.188252 0.246169 0.413292 -0.371358 -0.629633 -0.324366 -0.359577 -0.371512 -0.232365 -0.809267 -0.243552 -0.178465 0.258492 0.238922 0.238921 0.237384 0.257142 0.231477 0.246445 0.228011 0.244244 0.228016 0.246435 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 Br Br N C C C C C C C C C C C C C C -0.010968 -0.007748 -0.242930 0.055702 0.222838 0.188252 0.246169 0.413292 -0.112866 0.085594 -0.067224 -0.128101 -0.125067 -0.232365 -0.108996 -0.243552 0.067970 0.00000 -2.80838988e-01 2.27413585e+00 1.43483604e-04 3.16199638e+02 -1.15205250e+00 2.23120917e+02 -9.10877265e-03 -2.12544447e-03 7.52998188e+01 -111.7129 -5.9259 -0.0006 -0.0002 0.0004 0.7167 2.9762 46.9784 64.5833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -111.7014 46.9771 64.5831 72.6560 81.5388 163.7218 175.2207 179.2839 203.6106 213.3504 228.9885 238.6905 269.7195 327.2445 328.9329 351.7612 378.3443 431.6979 471.7210 511.2530 526.6154 571.3523 577.7994 594.9581 620.3245 635.8811 675.3203 732.4862 764.3663 797.6056 799.6032 830.2562 867.9851 881.1112 890.3511 909.7287 937.0081 995.6929 1038.2205 1038.5906 1056.1251 1093.8773 1109.4477 1113.0060 1141.1304 1152.1518 1231.5830 1253.4378 1276.8970 1303.7062 1335.7020 1374.0859 1390.4113 1401.2350 1405.9914 1432.1512 1443.7846 1457.5101 1467.2341 1476.7727 1486.7967 1486.8348 1503.6234 1573.1863 1584.8622 1592.5147 1624.4235 2983.0671 2998.5837 3062.7900 3082.0838 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