Gaussian 09 GINC-KIMIK2035 CBGUSER 000245125 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.06999999999977 0 1 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6259.inp" -scrdir="/scratch/" chk=000245125.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 000245125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 15 15 16 16 17 18 19 19 19 14 9 18 12 18 26 6 7 11 9 10 8 13 9 15 12 20 14 21 14 16 22 17 23 17 24 25 19 27 28 29 1.9029 1.2011 1.2114 1.4184 1.4237 1.0283 1.4318 1.4756 1.3818 1.5171 1.3726 1.4302 1.3828 1.5021 1.3803 1.4266 1.1008 1.4054 1.0901 1.4051 1.4121 1.0868 1.4121 1.0909 1.3914 1.0908 1.0892 1.5011 1.0988 1.1046 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 6 6 7 5 5 9 5 5 8 7 7 9 2 2 6 6 6 12 5 5 14 4 4 10 7 7 16 1 1 11 8 8 17 13 13 17 15 15 16 3 3 4 18 18 18 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 26 26 7 11 11 9 10 10 8 13 13 9 15 15 6 8 8 12 20 20 14 21 21 10 14 14 16 22 22 11 12 12 17 23 23 17 24 24 16 25 25 4 19 19 27 28 29 28 29 29 125.2557 117.451 117.2933 108.691 120.295 131.0139 108.859 122.2769 128.8641 108.4469 131.0043 120.5489 109.5217 121.0929 129.3854 127.3866 128.132 104.4814 117.9066 121.3269 120.7665 117.577 121.6535 120.7695 122.8249 117.9655 119.2096 118.1347 121.5352 120.3302 119.5688 117.6964 122.7348 118.2305 120.9786 120.7908 121.2809 118.8792 119.8399 120.7121 119.1893 120.0985 122.3914 124.3553 113.2533 112.6965 109.6914 112.6968 106.7043 108.0044 106.7031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 8 8 7 7 15 15 7 7 9 9 6 6 20 20 5 5 21 21 4 4 10 10 7 7 22 22 8 8 23 23 13 13 24 24 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 10 14 10 14 3 19 3 19 9 10 9 10 8 13 8 13 14 21 14 21 2 8 2 8 12 20 12 20 9 15 9 15 16 22 16 22 2 6 2 6 17 23 17 23 4 14 4 14 1 12 1 12 1 11 1 11 17 24 17 24 16 25 16 25 15 25 15 25 27 28 29 27 28 29 -0.0151 179.985 179.9872 -0.0127 0.0087 -179.9916 -179.9936 0.0061 -0.0014 179.9991 179.999 -0.0006 0.0002 -179.9996 179.9998 0.0 -0.0004 179.9996 -179.9999 0.0 179.9974 0.0019 -0.003 -179.9985 0.001 -179.999 -179.9985 0.0015 0.0011 -179.9997 -179.9991 0.0001 -179.9997 0.0008 0.0005 -179.999 -179.9973 -0.0018 0.0036 179.999 -0.0007 179.9993 179.9983 -0.0017 179.9996 -0.0005 -0.0004 179.9995 -179.9988 0.0009 0.0012 -179.9991 -0.0008 179.9994 179.9993 -0.0005 -0.0006 179.9995 179.9989 -0.001 0.0006 -179.9992 -179.9994 0.0008 0.0 179.9998 179.9999 -0.0003 118.7199 -0.0041 -118.7268 -61.2798 179.9962 61.2735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45865 LenC2= 7867 LenP2D= 26046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.90D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00638 0.00751 0.01004 0.01207 0.01378 0.01413 0.01449 0.01452 0.01601 0.01680 0.01724 0.01749 0.01806 0.01964 0.02013 0.02019 0.02069 0.02076 0.02125 0.02131 0.02182 0.02190 0.02203 0.02212 0.07193 0.07492 0.14663 0.15723 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16040 0.18273 0.21675 0.22010 0.22637 0.23027 0.23596 0.24129 0.24507 0.24880 0.25000 0.25000 0.25000 0.25009 0.28569 0.28963 0.30922 0.32080 0.33150 0.33647 0.33811 0.33823 0.34356 0.34714 0.34724 0.34777 0.34913 0.35181 0.36350 0.37493 0.38965 0.39404 0.41164 0.41231 0.43027 0.43112 0.43379 0.45762 0.47290 0.47433 0.48317 0.49068 0.51169 0.58186 0.82589 1.01422 RFO step: Lambda=-1.95478309D-06. 1 2 0.00071523 0.00000067 0.00000059 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D73 D74 3.72831 2.38241 2.38570 2.66875 2.65591 1.93795 2.69327 2.80644 2.65334 2.85340 2.64110 2.69843 2.65626 2.84499 2.65109 2.70344 2.06401 2.66809 2.06621 2.70058 2.68496 2.07026 2.68149 2.06915 2.67694 2.07065 2.06939 2.88624 2.08963 2.07687 2.08963 2.24635 2.00839 2.02844 1.90090 2.08585 2.29644 1.89684 2.14140 2.24495 1.88872 2.29791 2.09655 1.90449 2.12315 2.25555 2.22455 2.22480 1.83383 2.07260 2.12775 2.08284 2.05903 2.13106 2.09310 2.14390 2.08428 2.05500 2.06672 2.12105 2.09541 2.04349 2.08719 2.15250 2.06413 2.09873 2.12032 2.11592 2.08363 2.08363 2.09990 2.09477 2.08852 2.15766 2.14931 1.97622 1.94024 1.89590 1.94024 1.89997 1.88680 1.89997 -0.00010 3.14149 3.14151 -0.00008 0.00007 3.14155 -3.14155 -0.00007 -0.00006 3.14156 3.14156 -0.00001 0.00000 -3.14157 3.14156 0.00000 -0.00001 3.14158 -3.14157 0.00002 3.14140 0.00010 -0.00022 -3.14153 0.00002 3.14157 -3.14154 0.00002 0.00007 -3.14156 -3.14155 0.00002 3.14156 -0.00002 -0.00001 -3.14159 -3.14141 -0.00010 0.00022 3.14152 -0.00001 -3.14158 3.14155 -0.00002 3.14158 -0.00001 0.00003 -3.14157 -3.14157 0.00001 0.00003 -3.14157 -0.00002 3.14159 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14157 -0.00002 0.00001 -3.14159 -3.14159 -0.00001 2.09005 -0.00011 -2.09028 -1.05143 3.14159 1.05142 0.00001 -0.00070 -0.00015 0.00016 -0.00012 -0.00003 0.00021 0.00006 -0.00007 0.00004 -0.00015 0.00020 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0.00005 -0.00001 -0.00004 0.00007 0.00005 -0.00003 0.00000 0.00001 0.00003 -0.00032 0.00019 0.00068 -0.00072 -0.00022 0.00027 3.72841 2.38157 2.38543 2.66923 2.65570 1.93788 2.69381 2.80665 2.65312 2.85355 2.64072 2.69897 2.65616 2.84482 2.65103 2.70383 2.06403 2.66853 2.06608 2.70011 2.68519 2.07019 2.68166 2.06915 2.67675 2.07067 2.06940 2.88572 2.08961 2.07690 2.08962 2.24560 2.00801 2.02957 1.90079 2.08599 2.29640 1.89682 2.14109 2.24527 1.88869 2.29785 2.09665 1.90452 2.12292 2.25574 2.22448 2.22476 1.83395 2.07263 2.12745 2.08310 2.05920 2.13058 2.09341 2.14419 2.08359 2.05540 2.06669 2.12092 2.09557 2.04409 2.08704 2.15205 2.06424 2.09832 2.12062 2.11593 2.08390 2.08336 2.09995 2.09506 2.08818 2.15784 2.14860 1.97675 1.94145 1.89519 1.94147 1.89933 1.88628 1.89933 -0.00011 3.14150 3.14153 -0.00005 -0.00014 -3.14143 3.14141 0.00011 0.00025 -3.14144 -3.14145 0.00005 0.00000 3.14146 -3.14147 -0.00001 -0.00003 -3.14157 3.14143 -0.00011 -3.14088 -0.00039 0.00082 3.14131 -0.00003 -3.14157 3.14145 -0.00010 -0.00025 3.14142 3.14146 -0.00006 -3.14143 0.00011 0.00002 3.14156 3.14088 0.00039 -0.00080 -3.14129 0.00005 3.14159 -3.14144 0.00009 -3.14158 -0.00001 -0.00004 3.14154 -3.14155 0.00000 -0.00001 3.14153 -0.00005 -3.14159 3.14156 0.00002 0.00002 3.14158 -3.14152 0.00004 -0.00002 3.14156 -3.14155 0.00003 -0.00002 3.14159 -3.14158 0.00003 2.08973 0.00007 -2.08960 -1.05216 3.14137 1.05170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000702 0.000090 0.003436 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.714408e-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 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 15 15 16 16 17 18 19 19 19 14 9 18 12 18 26 6 7 11 9 10 8 13 9 15 12 20 14 21 14 16 22 17 23 17 24 25 19 27 28 29 1.9729 1.2607 1.2625 1.4122 1.4054 1.0255 1.4252 1.4851 1.4041 1.51 1.3976 1.428 1.4056 1.5055 1.4029 1.4306 1.0922 1.4119 1.0934 1.4291 1.4208 1.0955 1.419 1.0949 1.4166 1.0957 1.0951 1.5273 1.1058 1.099 1.1058 -DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 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 12 12 18 6 6 7 5 5 9 5 5 8 7 7 9 2 2 6 6 6 12 5 5 14 4 4 10 7 7 16 1 1 11 8 8 17 13 13 17 15 15 16 3 3 4 18 18 18 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 26 26 7 11 11 9 10 10 8 13 13 9 15 15 6 8 8 12 20 20 14 21 21 10 14 14 16 22 22 11 12 12 17 23 23 17 24 24 16 25 25 4 19 19 27 28 29 28 29 29 128.7066 115.0724 116.221 108.9133 119.5102 131.5765 108.6809 122.6932 128.6259 108.2159 131.6605 120.1236 109.1191 121.6477 129.2332 127.4574 127.4717 105.0708 118.751 121.9109 119.3381 117.9735 122.1005 119.926 122.8365 119.4205 117.7431 118.4143 121.5275 120.0583 117.0835 119.5873 123.3291 118.2659 120.2486 121.4854 121.2333 119.3832 119.3835 120.3152 120.0213 119.6635 123.6246 123.1462 113.2292 111.1673 108.6269 111.1676 108.8603 108.1059 108.8604 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 8 8 7 7 15 15 7 7 9 9 6 6 20 20 5 5 21 21 4 4 10 10 7 7 22 22 8 8 23 23 13 13 24 24 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 10 14 10 14 3 19 3 19 9 10 9 10 8 13 8 13 14 21 14 21 2 8 2 8 12 20 12 20 9 15 9 15 16 22 16 22 2 6 2 6 17 23 17 23 4 14 4 14 1 12 1 12 1 11 1 11 17 24 17 24 16 25 16 25 15 25 15 25 27 28 29 27 28 -0.0058 179.9943 179.9955 -0.0044 0.0039 -180.0025 180.0026 -0.0039 -0.0035 -180.0019 -180.0021 -0.0005 -0.0001 180.0013 -180.0017 -0.0003 -0.0003 -180.0008 180.0014 0.0009 -180.0108 0.0056 -0.0126 180.0038 0.001 -180.0011 180.0029 0.0009 0.0037 180.0021 180.0025 0.0009 -180.0021 -0.0013 -0.0005 180.0003 180.0107 -0.0057 0.0125 -180.0039 -0.0005 180.0008 -180.0025 -0.0011 -180.0005 -0.0006 0.0015 180.0014 -179.9987 0.0007 0.0018 180.0011 -0.001 -180.0003 179.9991 -0.0002 -0.0001 180.0003 -180.0009 -0.0005 -0.0001 180.0003 -180.0015 -0.0011 0.0004 180.0001 -180.0 -0.0003 119.7508 -0.0065 -119.7642 -60.2428 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.06999999999977 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.059638 0.000000 5.274906 4.906034 0.000000 2.986125 5.557691 2.311301 0.000000 4.147172 3.559838 5.203708 4.221493 0.000000 4.657083 2.440694 4.100377 3.719784 1.431784 0.000000 5.469629 3.558713 6.443035 5.675996 1.475565 2.362496 0.000000 6.499954 2.434581 6.336080 6.091784 2.357599 2.386951 1.430192 0.000000 6.154935 1.201122 4.971136 5.096928 2.399106 1.517062 2.395327 1.502118 0.000000 4.183296 3.109716 2.773468 2.498147 2.456172 1.372551 3.674425 3.735001 2.607390 0.000000 2.869802 4.815161 5.290865 3.733560 1.381816 2.440390 2.600541 3.713984 3.710872 2.861990 0.000000 2.842686 4.510930 2.894529 1.418385 2.805284 2.398327 4.257641 4.725601 3.862141 1.426600 2.466853 0.000000 6.048866 4.814326 7.757717 6.785208 2.601346 3.719460 1.382817 2.442960 3.706454 4.984799 3.289659 5.381368 0.000000 1.902900 5.168102 4.285334 2.419783 2.383861 2.754735 3.817105 4.685320 4.252997 2.442537 1.405440 1.405114 4.668129 0.000000 7.814223 3.121983 7.573416 7.462072 3.671068 3.745962 2.447331 1.380252 2.606264 5.067904 4.978432 6.103796 2.845855 6.035556 0.000000 7.459691 5.181406 8.805888 8.051013 3.829544 4.705629 2.397476 2.775663 4.260654 6.052048 4.676844 6.634206 1.412132 6.033299 2.436592 0.000000 8.225988 4.507518 8.731068 8.342547 4.240394 4.720234 2.786843 2.396424 3.846087 6.089849 5.360829 6.937142 2.443506 6.603443 1.412061 1.391444 0.000000 4.374126 5.689180 1.211364 1.423707 5.217495 4.381761 6.595353 6.746388 5.524516 3.013725 4.983970 2.523889 7.818840 3.765920 8.064327 8.992641 9.101938 0.000000 4.926070 7.169408 2.402728 2.442906 6.590025 5.853858 8.007955 8.230172 7.025270 4.495333 6.176261 3.804748 9.181502 4.842356 9.557436 10.402610 10.570700 1.501121 0.000000 5.045552 2.966544 2.065567 2.769502 3.459352 2.160228 4.519468 4.281734 2.906777 1.100753 3.962732 2.203049 5.879557 3.446222 5.507860 6.827317 6.678158 2.723038 4.209301 0.000000 2.989753 5.720246 6.323411 4.594882 2.163069 3.441770 2.928108 4.258453 4.561131 3.952074 1.090144 3.450096 3.141909 2.175157 5.373979 4.547859 5.478224 5.922593 7.012489 5.052826 0.000000 5.628498 5.715912 8.109568 6.843823 2.925399 4.258916 2.159984 3.439439 4.554491 5.380575 3.139970 5.498118 1.086847 4.540332 3.932624 2.173802 3.424351 8.009835 9.282495 6.373908 2.638779 0.000000 8.645844 2.983337 7.783743 7.980616 4.511040 4.290808 3.442326 2.155232 2.903665 5.505474 5.868483 6.689134 3.936706 6.807638 1.090852 3.426322 2.181949 8.416751 9.917767 5.746483 6.361308 5.023465 0.000000 8.077316 6.267121 9.824363 8.944968 4.743776 5.731936 3.382653 3.866475 5.350046 7.057077 5.415819 7.538001 2.161472 6.810014 3.423112 1.090837 2.153260 9.952849 11.333171 7.872804 5.096627 2.487864 4.325206 0.000000 9.307033 5.254163 9.701169 9.405930 5.327815 5.750270 3.876007 3.381672 4.754325 7.111613 6.444974 8.006278 3.428220 7.692634 2.163436 2.154658 1.089202 10.125030 11.603707 7.638027 6.525070 4.319875 2.501713 2.480446 0.000000 2.406965 6.502209 3.197468 1.028341 4.746491 4.499111 6.222056 6.812454 5.947949 3.400614 3.976941 2.100972 7.204323 2.572413 8.192495 8.536601 8.965434 2.104068 2.531029 3.785333 4.653424 7.112196 8.789823 9.359256 10.045501 0.000000 4.837684 7.723634 3.131682 2.765928 6.894946 6.277150 8.330962 8.646205 7.508942 4.961688 6.362112 4.128930 9.446068 5.003239 9.986911 10.702871 10.944076 2.175710 1.098835 4.789008 7.120302 9.475024 10.396385 11.598289 11.989461 2.600151 0.000000 6.016164 7.462592 2.557225 3.382955 7.359194 6.468616 8.725349 8.796179 7.489278 5.096567 7.086027 4.647466 9.960424 5.802480 10.076261 11.120902 11.175663 2.142628 1.104574 4.589532 7.977280 10.144007 10.331493 12.090626 12.176815 3.612176 1.767841 0.000000 4.837366 7.723669 3.131725 2.765889 6.894783 6.277075 8.330800 8.646108 7.508901 4.961667 6.361887 4.128827 9.445864 5.003022 9.986821 10.702683 10.943938 2.175718 1.098842 4.789098 7.120033 9.474783 10.396339 11.598076 11.989329 2.600144 1.778008 1.767833 0.000000 0.4919722 0.1789987 0.1313549 -9.97895 -9.97630 -9.93321 -9.93046 -9.92963 -9.92246 -9.92040 -9.91993 -9.91964 -9.91944 -9.91710 -9.91635 -9.91180 -0.99673 -0.99039 -0.88346 -0.82887 -0.80680 -0.78058 -0.73734 -0.71461 -0.69827 -0.69177 -0.66186 -0.61808 -0.59708 -0.56235 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-0.04489 0.06654 0.24026 -0.02043 -0.09354 0.05857 -0.05979 -0.59709 -0.50465 0.32019 0.26536 0.33924 -0.33413 -0.27810 -0.89027 -0.03490 0.67801 0.29255 0.17587 0.28138 0.04153 1.95441 0.98152 0.35536 0.16377 -0.54292 -0.13251 -0.23068 -0.34545 0.22679 0.24918 0.02436 0.34450 0.12820 -0.25828 0.30820 0.04712 -0.07386 -0.13217 -0.08113 -0.19602 -0.03076 -0.10601 -0.02371 -0.01644 -0.00371 0.00798 -0.02347 -0.12534 0.00425 -0.00770 -0.00213 -0.01509 -0.00915 -0.00263 0.00726 0.00271 -0.00835 0.00332 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21286 0.79700 1.22454 1.09495 1.36003 0.39335 0.28139 0.54724 0.01743 0.01173 0.01971 1.13244 0.85919 0.97663 0.83782 1.34564 1.10583 0.95323 0.38230 0.18262 0.32843 1.13242 0.85926 0.97151 0.83946 1.29712 1.11408 1.00801 0.38626 0.23340 0.36743 1.15916 0.83109 0.82203 0.76496 0.95845 0.99397 1.16084 0.13277 0.16901 0.49344 1.17429 0.81371 0.75331 0.43523 0.91540 0.93146 0.78317 -0.09061 -0.23396 0.21662 1.17431 0.81362 0.74786 0.49518 0.93746 0.90668 0.78097 -0.09558 -0.23767 0.23850 1.17432 0.81369 0.75580 0.42851 0.91920 0.93401 0.76686 -0.10741 -0.18121 0.21374 1.17430 0.81370 0.75107 0.45542 0.92986 0.91164 0.78880 -0.03357 -0.23890 0.23398 1.17452 0.81359 0.79169 0.30457 0.93400 0.88799 0.69204 0.42932 0.10967 0.16102 1.17430 0.81385 0.74835 0.62594 0.93630 0.95690 0.74570 0.09161 0.23829 0.20224 1.17429 0.81395 0.74822 0.53743 0.90427 0.96104 0.78391 0.11534 0.14942 0.21364 1.17434 0.81398 0.76187 0.27381 0.82738 0.93946 0.82173 -0.09182 -0.45013 0.18007 1.17432 0.81401 0.74967 0.54649 0.92242 0.95062 0.76854 0.04488 0.19686 0.23765 1.17439 0.81387 0.73305 0.78220 0.89909 0.81531 0.86193 0.27858 -0.04985 0.29635 1.17436 0.81395 0.75430 0.57357 0.93021 0.96249 0.73350 0.06056 0.21110 0.21251 1.17441 0.81408 0.75902 0.51398 0.93236 0.93651 0.74087 0.07702 0.04147 0.23516 1.17438 0.81412 0.75548 0.51642 0.94337 0.91837 0.75987 0.14269 -0.03298 0.24245 1.17452 0.81412 0.79706 0.21795 0.92028 0.84335 0.73465 0.03683 0.07643 0.14774 1.17414 0.81428 0.72446 0.72528 0.87465 0.95260 0.93256 0.15112 0.26328 0.20733 0.49472 0.14951 0.51414 0.22255 0.51961 0.23022 0.51477 0.20562 0.51770 0.24804 0.51786 0.24304 0.48601 0.21275 0.50663 0.24609 0.50297 0.22958 0.50663 0.24609 -0.6083 5.0597 0.0073 5.0962 -83.0247 -126.5575 -121.4545 -4.2987 -0.0088 -0.0058 27.3208 -16.2119 -11.1089 -4.2987 -0.0088 -0.0058 36.2125 -35.7939 -0.2622 57.2428 0.8108 -0.0211 16.8558 -36.7162 0.0143 0.0548 -5498.7176 -2192.2570 -140.6742 127.8063 0.1883 214.9395 -1.4437 0.3884 -1.4749 -1454.7053 -1213.4979 -390.1272 -0.3394 0.1102 76.3212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.06999999999977 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.188624 0.000000 5.472996 5.021198 0.000000 3.134773 5.586750 2.352473 0.000000 4.218213 3.605131 5.352914 4.267035 0.000000 4.741143 2.486932 4.249844 3.747848 1.425214 0.000000 5.537392 3.609707 6.600859 5.729236 1.485106 2.368315 0.000000 6.575698 2.483011 6.483469 6.129721 2.360172 2.393460 1.427950 0.000000 6.229560 1.260717 5.102693 5.109807 2.385322 1.509954 2.390363 1.505505 0.000000 4.279150 3.150438 2.899464 2.496416 2.477166 1.397609 3.707526 3.764864 2.620676 0.000000 2.902140 4.873123 5.422475 3.769453 1.404086 2.444200 2.635258 3.740411 3.714477 2.872105 0.000000 2.952801 4.561135 2.988083 1.412243 2.856076 2.433801 4.317286 4.773956 3.885138 1.430601 2.500598 0.000000 6.121444 4.881441 7.941824 6.870202 2.637526 3.748990 1.405630 2.455505 3.722746 5.042566 3.351231 5.469338 0.000000 1.972939 5.221447 4.401683 2.453462 2.413432 2.768389 3.856652 4.716369 4.261345 2.447922 1.411893 1.429087 4.735161 0.000000 7.912285 3.160962 7.729369 7.519071 3.700494 3.772783 2.471713 1.402896 2.627991 5.115353 5.034021 6.173294 2.869563 6.092900 0.000000 7.541350 5.247281 8.991367 8.137674 3.870891 4.741529 2.428001 2.798397 4.286828 6.114937 4.745445 6.726071 1.420821 6.106540 2.459554 0.000000 8.328316 4.556566 8.905416 8.421881 4.285404 4.757521 2.824320 2.422201 3.872959 6.151004 5.435597 7.026329 2.472384 6.679974 1.418981 1.416575 0.000000 4.491427 5.773093 1.262459 1.405445 5.291973 4.460907 6.681776 6.831527 5.597330 3.068652 5.031684 2.540091 7.929492 3.800194 8.166508 9.109558 9.218175 0.000000 5.003890 7.286760 2.456651 2.449754 6.668116 5.947227 8.100515 8.331629 7.121761 4.567674 6.214625 3.825646 9.293300 4.865887 9.679121 10.525017 10.700973 1.527333 0.000000 5.136852 3.002287 2.177829 2.741571 3.472196 2.181762 4.546987 4.311744 2.928426 1.092224 3.964328 2.184202 5.930602 3.440495 5.552912 6.884861 6.733796 2.772331 4.291778 0.000000 2.968002 5.790808 6.450426 4.628047 2.190573 3.451770 2.976406 4.298525 4.575569 3.965158 1.093392 3.479711 3.219789 2.174682 5.447318 4.635600 5.574404 5.960388 7.031422 5.057336 0.000000 5.694026 5.793591 8.305003 6.945134 2.970866 4.296457 2.187796 3.459472 4.577525 5.447027 3.210409 5.597525 1.095532 4.617852 3.964980 2.185914 3.460538 8.127607 9.394723 6.432447 2.727069 0.000000 8.736949 2.990283 7.907515 8.011530 4.528490 4.302772 3.461506 2.171325 2.915013 5.532535 5.911605 6.736043 3.964395 6.848538 1.094946 3.460167 2.198945 8.496790 10.023688 5.772036 6.425256 5.059862 0.000000 8.163504 6.336630 10.019644 9.046010 4.795451 5.775312 3.421046 3.894086 5.381318 7.128532 5.497379 7.641926 2.178789 6.896660 3.447101 1.095743 2.174976 10.078990 11.462337 7.937438 5.200261 2.507185 4.361841 0.000000 9.413392 5.310163 9.880790 9.490838 5.379013 5.796232 3.919259 3.419392 4.794549 7.180595 6.525250 8.101659 3.458028 7.775047 2.183479 2.177457 1.095074 10.248896 11.743225 7.703183 6.626701 4.354889 2.538781 2.496164 0.000000 2.525580 6.518968 3.229122 1.025521 4.763336 4.501057 6.248430 6.826394 5.939247 3.379138 3.978822 2.067265 7.262357 2.568312 8.228462 8.598254 9.023196 2.073791 2.508004 3.748874 4.651075 7.186062 8.802967 9.436532 10.109089 0.000000 4.860650 7.809117 3.179719 2.750352 6.925705 6.327167 8.375352 8.703043 7.564538 4.995455 6.350203 4.110931 9.507139 4.979615 10.065459 10.775429 11.028477 2.185225 1.105785 4.838981 7.085477 9.534668 10.462929 11.676740 12.083234 2.554075 0.000000 6.090632 7.588240 2.568701 3.370575 7.439743 6.567891 8.823457 8.907392 7.598037 5.170299 7.124854 4.662144 10.077259 5.823024 10.207752 11.250172 11.313786 2.147772 1.099035 4.679884 7.997645 10.259522 10.448779 12.225520 12.325779 3.578349 1.793420 0.000000 4.860510 7.809279 3.179791 2.750351 6.925738 6.327241 8.375404 8.703136 7.564629 4.995540 6.350189 4.110953 9.507178 4.979582 10.065573 10.775495 11.028577 2.185228 1.105785 4.839101 7.085440 9.534678 10.463064 11.676798 12.083347 2.554027 1.790399 1.793421 0.000000 0.4703891 0.1748598 0.1275775 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45865 LenC2= 7832 LenP2D= 25853. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.98D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -794.852483772833 -794.191141033741 0.661342739092 -794.745233585995 -0.554092552254 -795.010482318525 -0.265248732530 -795.161487859294 -0.151005540769 -795.177174325482 -0.015686466188 -795.180941128924 -0.003766803442 -795.182057088731 -0.001115959806 -795.182116889099 -0.000059800368 -795.182124658726 -0.000007769627 -795.182125050593 -0.000000391867 -795.182125369558 -0.000000318965 -795.182125432825 -0.000000063267 -795.182125439265 -0.000000006440 -795.182125440352 -0.000000001087 -795.182125440401 -0.000000000048 -795.182125440431 -0.000000000031 -795.182125440 17 7.834041616013e+02 -4.351437435417e+03 1.521023079791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.39323606e-01 1.99065409e+00 2.88925720e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008730067 0.025882760 0.000035248 -0.009616648 -0.087985287 -0.000121430 0.023635700 -0.068896334 -0.000106727 -0.002934718 -0.012889855 -0.000018697 0.006816231 -0.017360382 -0.000024331 0.019824114 0.008939312 0.000006338 -0.010827393 -0.011904114 -0.000016175 -0.010691222 0.008922677 0.000008364 0.004947330 0.083277737 0.000124340 -0.014029970 -0.011745774 -0.000013508 -0.002597776 0.011515919 0.000016431 -0.018960616 -0.008040335 -0.000008278 0.005843189 0.008131195 0.000011433 0.009849340 -0.003098010 -0.000003193 0.010285601 -0.008713645 -0.000011978 0.003453237 0.015478360 0.000020710 0.008883348 -0.013104243 -0.000017782 -0.013073532 0.067943095 0.000106576 -0.019050117 -0.005800707 -0.000014434 0.001807314 0.007356683 0.000009039 -0.000252617 0.002826639 0.000003681 -0.000597206 0.005829890 0.000007330 -0.000114170 -0.003071187 -0.000005048 0.003118953 0.001683281 0.000002114 0.004272227 -0.000404275 -0.000000167 0.003331946 -0.003404142 -0.000008687 0.000938945 0.004026543 0.003391541 0.003526536 0.000567312 0.000002790 0.000942042 0.004036885 -0.003375501 0.087985287 0.018413847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.197325626422 -795.197578378860 -0.000252752438 -795.197558765200 0.000019613660 -795.197583722531 -0.000024957330 -795.197584411804 -0.000000689274 -795.197584623230 -0.000000211426 -795.197584648528 -0.000000025298 -795.197584650696 -0.000000002167 -795.197584651015 -0.000000000319 -795.197584651066 -0.000000000051 -795.197584651097 -0.000000000031 -795.197584651090 0.000000000006 -795.197584651 12 7.825122014765e+02 -4.320416672321e+03 1.505958190894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766190 -18.755108 -14.060178 -10.025305 -9.996999 -9.988310 -9.987933 -9.941554 -9.939819 -9.937643 -9.929774 -9.929288 -9.928714 -9.927899 -9.926781 -9.924538 -9.924392 -9.916058 -0.969478 -0.956835 -0.886981 -0.829749 -0.802183 -0.775958 -0.739904 -0.714839 -0.697377 -0.691712 -0.663333 -0.620659 -0.601966 -0.566219 -0.554533 -0.536713 -0.527345 -0.492836 -0.467067 -0.453698 -0.437342 -0.433372 -0.423199 -0.413781 -0.411415 -0.406511 -0.397549 -0.396346 -0.379017 -0.373022 -0.371981 -0.362555 -0.359466 -0.341224 -0.338111 -0.333791 -0.328680 -0.318513 -0.301701 -0.293400 -0.286206 -0.251929 -0.247294 -0.244153 -0.220065 -0.211958 -0.205312 -0.126302 -0.083815 -0.073388 -0.054951 -0.045720 -0.012011 0.005813 0.013094 0.037348 0.038532 0.065205 0.084853 0.093410 0.096564 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1.670157 1.708167 8.143692 22.230940 22.394286 22.428656 22.489896 22.562966 22.585943 22.593766 22.600122 22.618076 22.664698 22.690377 22.716347 22.730359 22.775175 22.801122 31.482657 41.528423 41.547830 29.116737 29.117240 22.044307 15.958751 15.954445 15.956680 15.956072 15.953342 15.952109 15.952231 15.956033 15.950589 15.952828 15.954614 15.954138 15.956012 15.951475 15.954783 2.458611 2.652359 2.046907 1.538968 1.309099 1.109913 1.438463 1.590108 1.596997 1.588712 1.652701 1.541916 1.679409 1.521485 1.623696 1.438996 1.539189 1.370555 1.458619 1.480652 1.452471 1.500335 1.095937 1.317686 1.328322 1.358228 1.016556 1.400588 1.695478 1.734014 1.115985 1.443628 1.984127 1.574594 1.363223 1.247890 1.504162 1.485716 1.104866 1.365578 0.821990 1.382639 1.359387 1.141250 2.395344 2.346967 1.489399 1.738899 1.512633 1.477062 1.657630 1.755333 1.645602 1.926391 0.577151 0.307643 0.234105 1.085212 1.237168 1.242710 1.915763 1.545917 1.165541 1.869769 1.248745 1.227300 1.445194 1.281691 1.225735 1.373673 1.629174 1.180283 1.352054 1.784021 1.463985 1.591814 1.678882 1.427899 1.196484 1.930219 1.243044 1.418447 1.446024 1.462240 1.271507 1.705725 1.785991 1.309748 1.782353 1.276372 1.705940 1.392068 1.831333 1.356828 1.567277 1.351902 1.932217 2.202590 1.960302 1.788093 1.471975 2.078613 1.974781 1.485770 1.783382 2.487676 1.437503 2.399621 2.212675 1.256429 2.017375 2.212821 1.381664 1.787942 2.083470 1.447354 1.855593 1.490067 3.161211 2.170715 1.556111 2.394437 1.615673 2.139941 2.697884 2.078468 2.512690 1.996388 2.555201 2.668969 3.189061 2.943063 2.325727 2.350787 2.498391 2.498732 2.447249 2.658676 2.444395 2.629734 2.360522 2.756395 2.446150 2.595100 2.683647 2.669320 2.670765 2.827545 2.799232 2.891331 2.895766 2.855946 2.905736 2.905036 2.790373 2.530070 2.653975 2.828817 2.812106 2.706201 2.995395 2.745672 2.762766 3.066933 2.938745 2.595505 3.180006 2.777446 2.948694 3.201816 3.578079 2.985511 4.981024 5.156123 3.570182 57.410955 57.404737 57.405809 57.410461 57.407527 57.405935 57.408291 57.386979 57.402261 57.401049 57.389244 57.388378 57.403974 57.387204 57.384016 80.072659 105.846114 105.842035 7.825122014765D+02 PT1451.100S 2018-01-22T21:07:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.039770 -0.104132 -0.208955 -0.485707 0.301384 0.238673 0.282490 0.213709 -0.298405 -0.533480 -0.401522 0.749310 -0.405447 -0.604924 -0.426558 -0.224876 -0.234171 0.237067 -0.819704 0.355763 0.263314 0.250169 0.279609 0.234259 0.239103 0.301244 0.247279 0.267456 0.247280 0.00000 -9.98831 -9.98793 -9.94155 -9.93982 -9.93764 -9.92977 -9.92929 -9.92871 -9.92790 -9.92678 -9.92454 -9.92439 -9.91606 -0.96948 -0.95683 -0.88698 -0.82975 -0.80218 -0.77596 -0.73990 -0.71484 -0.69738 -0.69171 -0.66333 -0.62066 -0.60197 -0.56622 -0.55453 -0.53671 -0.52734 -0.49284 -0.46707 -0.45370 -0.43734 -0.43337 -0.42320 -0.41378 -0.41142 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0.91233 0.92752 0.92800 0.95220 0.95994 0.98345 0.99850 1.00808 1.03651 1.04140 1.06886 1.07996 1.12193 1.12693 1.14354 1.15985 1.18132 1.18874 1.21698 1.22930 1.23416 1.27461 1.34838 1.38521 1.43796 1.44920 1.67016 1.70817 8.14369 22.23094 22.39429 22.42866 22.48990 22.56297 22.58594 22.59377 22.60012 22.61808 22.66470 22.69038 22.71635 22.73036 22.77518 22.80112 31.48266 41.52842 41.54783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76619 -18.75511 -14.06018 -10.02531 -9.99700 -9.98831 -9.98793 -9.94155 -9.93982 -9.93764 -9.92977 -9.92929 -9.92871 -9.92790 -9.92678 -9.92454 -9.92439 -9.91606 -0.96948 -0.95683 -0.88698 -0.82975 -0.80218 -0.77596 -0.73990 -0.71484 -0.69738 -0.69171 -0.66333 -0.62066 -0.60197 -0.56622 -0.55453 -0.53671 -0.52734 -0.49284 -0.46707 -0.45370 -0.43734 -0.43337 -0.42320 -0.41378 -0.41142 -0.40651 -0.39755 -0.39635 -0.37902 -0.37302 -0.37198 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21493 0.78978 1.23562 1.06415 1.35998 0.42152 0.28457 0.55584 0.01857 0.01138 0.02030 1.13256 0.85910 0.98096 0.86337 1.34682 1.06488 0.94488 0.40039 0.20826 0.34163 1.13253 0.85918 0.97503 0.86386 1.29980 1.06944 1.00692 0.41204 0.24222 0.38069 1.15914 0.83110 0.82344 0.75130 0.96434 0.99896 1.16019 0.12359 0.15534 0.48222 1.17432 0.81372 0.75254 0.45586 0.90956 0.92628 0.78021 -0.09887 -0.22392 0.21813 1.17432 0.81367 0.74766 0.49964 0.92899 0.90642 0.78280 -0.10099 -0.24890 0.23838 1.17435 0.81373 0.75414 0.45047 0.91013 0.92989 0.76633 -0.11315 -0.18163 0.21594 1.17432 0.81374 0.74990 0.47292 0.92174 0.90809 0.78780 -0.03495 -0.24566 0.23542 1.17460 0.81363 0.78921 0.35173 0.92472 0.87096 0.67957 0.43625 0.09463 0.17674 1.17433 0.81387 0.74970 0.62681 0.92502 0.95653 0.74300 0.12008 0.23328 0.20311 1.17433 0.81397 0.74939 0.54789 0.89606 0.95666 0.77886 0.09603 0.14860 0.21816 1.17435 0.81403 0.76129 0.29405 0.82865 0.92921 0.82123 -0.08998 -0.42499 0.18645 1.17436 0.81403 0.74968 0.55869 0.91325 0.94366 0.76292 0.04361 0.19363 0.24069 1.17449 0.81388 0.73602 0.77794 0.88483 0.78859 0.85175 0.26596 -0.03106 0.28964 1.17439 0.81398 0.75479 0.58156 0.91915 0.96008 0.72851 0.06395 0.20536 0.21366 1.17445 0.81411 0.75935 0.52596 0.92739 0.92741 0.73547 0.07249 0.04258 0.23876 1.17441 0.81415 0.75564 0.53001 0.93958 0.90857 0.75391 0.13739 -0.02819 0.24577 1.17459 0.81416 0.79531 0.24808 0.90560 0.83371 0.72563 0.05745 0.06722 0.16116 1.17418 0.81430 0.72457 0.73063 0.86273 0.95150 0.92771 0.15013 0.25917 0.20174 0.49855 0.14329 0.51188 0.22354 0.51543 0.23815 0.51211 0.20671 0.51508 0.25276 0.51475 0.24787 0.48860 0.19959 0.50444 0.25355 0.50455 0.22425 0.50444 0.25355 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.023362 -0.142850 -0.241694 -0.449609 0.292155 0.258002 0.279816 0.216691 -0.312046 -0.545715 -0.379948 0.705698 -0.394521 -0.552039 -0.415420 -0.217968 -0.231241 0.217099 -0.796673 0.358161 0.264573 0.246426 0.281182 0.232155 0.237380 0.311806 0.242013 0.271201 0.242006 0.00000 -4.05939292e-02 2.20612105e+00 3.16473721e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1032 5.6074 0.0080 5.6084 -83.3977 -128.5704 -122.1927 -5.2167 -0.0090 -0.0073 27.9892 -17.1835 -10.8058 -5.2167 -0.0090 -0.0073 55.1783 -29.9003 -0.2512 62.7821 8.1797 -0.0027 17.0994 -36.6059 0.0256 0.0638 -5647.4036 -2272.6808 -142.4030 101.2942 0.1622 204.3358 -1.4880 0.3579 -1.5292 -1516.7562 -1249.0533 -404.9006 -0.3768 0.0997 74.7975 0 -795.1975847 3.801E-9 1.574E-4 20.8093097,-12.7754793,-8.0338304,-3.8784601,-0.006663,-0.0053987 C01 [X(C15H10Br1N1O2)] -0.0405939 2.206121 0.0031647 @ -0.000070433 -0.000041281 -0.000000497 0.000075301 0.000698300 -0.000012119 -0.000139708 0.000104153 -0.000004918 -0.000432498 0.000078998 -0.000003338 -0.000044592 0.000297524 0.000001051 -0.000247155 -0.000311755 -0.000014828 0.000084715 0.000205908 0.000001155 -0.000042581 -0.000331626 -0.000014449 0.000013401 -0.000636328 0.000039138 0.000198870 -0.000004225 -0.000001903 0.000183942 -0.000085307 0.000000866 0.000330216 0.000158948 0.000000823 -0.000098078 0.000040693 0.000001204 -0.000367101 -0.000092448 0.000000205 0.000016984 0.000039640 -0.000001661 0.000080760 -0.000057969 -0.000000011 0.000016550 0.000057552 0.000000900 0.000136438 -0.000027119 0.000014134 0.000382942 -0.000012469 -0.000004434 0.000028874 -0.000025272 0.000000463 0.000034521 -0.000056941 -0.000000465 -0.000018711 -0.000018054 -0.000000384 -0.000054093 -0.000014379 0.000000200 0.000032068 -0.000024707 -0.000000413 0.000021129 0.000046829 0.000000421 0.000120932 0.000035339 -0.000000834 -0.000123659 -0.000006859 -0.000035387 0.000006183 -0.000010583 -0.000000216 -0.000125217 -0.000006564 0.000035298 306.06999999999977 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000245125 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.06999999999977 0 1 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6702.inp" -scrdir="/scratch/" chk=000245125-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 000245125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000709 0.000162 0.007222 0.002112 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.265157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.7486657946 211 491 211 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.06999999999977 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.188625 0.000000 5.472996 5.021198 0.000000 3.134774 5.586751 2.352473 0.000000 4.218213 3.605132 5.352914 4.267035 0.000000 4.741144 2.486932 4.249844 3.747848 1.425214 0.000000 5.537393 3.609707 6.600859 5.729236 1.485106 2.368314 0.000000 6.575698 2.483012 6.483468 6.129721 2.360171 2.393459 1.427950 0.000000 6.229561 1.260717 5.102692 5.109808 2.385323 1.509954 2.390363 1.505505 0.000000 4.279150 3.150438 2.899464 2.496417 2.477165 1.397609 3.707525 3.764864 2.620676 0.000000 2.902141 4.873124 5.422476 3.769453 1.404086 2.444200 2.635257 3.740410 3.714477 2.872105 0.000000 2.952802 4.561135 2.988083 1.412243 2.856076 2.433802 4.317286 4.773956 3.885138 1.430601 2.500599 0.000000 6.121444 4.881441 7.941823 6.870202 2.637525 3.748989 1.405630 2.455504 3.722746 5.042565 3.351230 5.469338 0.000000 1.972940 5.221447 4.401683 2.453463 2.413432 2.768389 3.856651 4.716368 4.261345 2.447922 1.411893 1.429087 4.735160 0.000000 7.912285 3.160962 7.729369 7.519071 3.700494 3.772782 2.471713 1.402897 2.627991 5.115352 5.034020 6.173294 2.869562 6.092899 0.000000 7.541350 5.247282 8.991367 8.137674 3.870891 4.741529 2.428002 2.798398 4.286828 6.114937 4.745445 6.726071 1.420822 6.106540 2.459554 0.000000 8.328317 4.556567 8.905417 8.421882 4.285404 4.757521 2.824321 2.422202 3.872959 6.151004 5.435596 7.026330 2.472384 6.679974 1.418981 1.416574 0.000000 4.491427 5.773093 1.262459 1.405445 5.291973 4.460908 6.681776 6.831527 5.597331 3.068653 5.031685 2.540091 7.929492 3.800194 8.166509 9.109559 9.218176 0.000000 5.003890 7.286760 2.456651 2.449753 6.668116 5.947227 8.100515 8.331629 7.121761 4.567675 6.214626 3.825646 9.293300 4.865887 9.679121 10.525018 10.700974 1.527333 0.000000 5.136853 3.002287 2.177829 2.741572 3.472195 2.181762 4.546986 4.311743 2.928426 1.092225 3.964328 2.184202 5.930601 3.440495 5.552912 6.884861 6.733796 2.772332 4.291778 0.000000 2.968002 5.790809 6.450426 4.628047 2.190574 3.451770 2.976406 4.298525 4.575570 3.965158 1.093392 3.479711 3.219789 2.174682 5.447318 4.635601 5.574405 5.960389 7.031422 5.057336 0.000000 5.694026 5.793592 8.305003 6.945134 2.970866 4.296457 2.187796 3.459473 4.577526 5.447027 3.210408 5.597525 1.095533 4.617851 3.964980 2.185915 3.460539 8.127607 9.394722 6.432447 2.727068 0.000000 8.736949 2.990283 7.907514 8.011529 4.528490 4.302771 3.461505 2.171325 2.915012 5.532535 5.911604 6.736043 3.964394 6.848537 1.094946 3.460166 2.198945 8.496790 10.023687 5.772036 6.425256 5.059862 0.000000 8.163505 6.336630 10.019644 9.046010 4.795451 5.775311 3.421047 3.894087 5.381319 7.128532 5.497378 7.641926 2.178790 6.896659 3.447101 1.095743 2.174976 10.078990 11.462337 7.937438 5.200261 2.507186 4.361841 0.000000 9.413392 5.310162 9.880789 9.490838 5.379013 5.796231 3.919258 3.419392 4.794549 7.180595 6.525249 8.101659 3.458028 7.775046 2.183479 2.177457 1.095073 10.248896 11.743225 7.703182 6.626701 4.354890 2.538780 2.496164 0.000000 2.525580 6.518969 3.229123 1.025521 4.763336 4.501057 6.248430 6.826393 5.939247 3.379138 3.978823 2.067265 7.262357 2.568313 8.228462 8.598255 9.023197 2.073792 2.508004 3.748875 4.651075 7.186062 8.802967 9.436532 10.109089 0.000000 4.860650 7.809117 3.179719 2.750352 6.925705 6.327168 8.375352 8.703042 7.564538 4.995455 6.350203 4.110931 9.507139 4.979615 10.065459 10.775430 11.028477 2.185225 1.105785 4.838982 7.085477 9.534668 10.462929 11.676741 12.083234 2.554075 0.000000 6.090632 7.588240 2.568702 3.370575 7.439744 6.567892 8.823457 8.907392 7.598037 5.170300 7.124855 4.662144 10.077259 5.823025 10.207753 11.250173 11.313787 2.147772 1.099035 4.679885 7.997645 10.259522 10.448779 12.225520 12.325779 3.578349 1.793420 0.000000 4.860510 7.809279 3.179791 2.750351 6.925738 6.327242 8.375405 8.703136 7.564629 4.995541 6.350190 4.110953 9.507179 4.979583 10.065574 10.775496 11.028578 2.185228 1.105786 4.839102 7.085441 9.534678 10.463064 11.676798 12.083347 2.554027 1.790399 1.793422 0.000000 C15H10BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.06999999999977 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4703890 0.1748598 0.1275775 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45865 LenC2= 7832 LenP2D= 25853. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.98D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -794.871358436076 -794.054540716175 0.816817719900 -794.711401047470 -0.656860331295 -794.960442522980 -0.249041475510 -795.172212758046 -0.211770235066 -795.186453046152 -0.014240288106 -795.195516500289 -0.009063454137 -795.197484822775 -0.001968322486 -795.197546270023 -0.000061447248 -795.197566219239 -0.000019949215 -795.197571196690 -0.000004977451 -795.197572816651 -0.000001619961 -795.197572895788 -0.000000079137 -795.197572941270 -0.000000045483 -795.197572948973 -0.000000007702 -795.197572949911 -0.000000000939 -795.197572949978 -0.000000000066 -795.197572949985 -0.000000000008 -795.197572950 18 7.825123103927e+02 -4.320416779050e+03 1.505958229913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049166. IVT= 155047 IEndB= 155047 NGot= 939524096 MDV= 689238889 LenX= 689238889 LenY= 689193927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523591 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254903012. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 1.05D-14 1.11D-09 XBig12= 9.63D+02 2.05D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 2.33D+02 2.32D+00. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 1.33D+00 1.13D-01. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 1.11D-03 3.04D-03. 79 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 2.99D-07 5.38D-05. 19 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 3.48D-11 6.78D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 8.52D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 449 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.387 9.105 224.195 0.000 -0.004 73.817 620.156 6.060 539.597 -0.002 0.003 111.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2030.400S 2018-01-22T21:16:34.000+01:00 -18.76619 -18.75509 -14.06018 -10.02529 -9.99700 -9.98831 -9.98794 -9.94156 -9.93982 -9.93764 -9.92977 -9.92929 -9.92872 -9.92789 -9.92678 -9.92454 -9.92439 -9.91606 -0.96947 -0.95684 -0.88698 -0.82975 -0.80218 -0.77595 -0.73990 -0.71484 -0.69738 -0.69171 -0.66333 -0.62066 -0.60197 -0.56622 -0.55453 -0.53671 -0.52735 -0.49284 -0.46707 -0.45370 -0.43734 -0.43337 -0.42320 -0.41378 -0.41142 -0.40651 -0.39755 -0.39635 -0.37902 -0.37302 -0.37198 -0.36256 -0.35946 -0.34122 -0.33811 -0.33378 -0.32868 -0.31851 -0.30169 -0.29339 -0.28621 -0.25193 -0.24729 -0.24415 -0.22005 -0.21196 -0.20531 -0.12630 -0.08381 -0.07339 -0.05495 -0.04572 -0.01201 0.00581 0.01309 0.03734 0.03857 0.06520 0.08487 0.09341 0.09656 0.10145 0.11354 0.11439 0.12154 0.12600 0.13884 0.14492 0.15360 0.15903 0.16382 0.16925 0.18006 0.19086 0.19132 0.20400 0.20882 0.23676 0.24337 0.24438 0.24512 0.25401 0.25619 0.26569 0.26732 0.27321 0.28421 0.28720 0.29216 0.29429 0.30373 0.30791 0.32633 0.32634 0.32784 0.34205 0.34324 0.34718 0.35383 0.36011 0.36293 0.36586 0.36961 0.38132 0.38205 0.38375 0.39600 0.39984 0.40237 0.42899 0.42981 0.43954 0.44625 0.44896 0.45563 0.46964 0.47073 0.48210 0.49251 0.50534 0.51464 0.52081 0.52978 0.53165 0.55269 0.56824 0.58586 0.58857 0.59377 0.61517 0.62656 0.63863 0.66154 0.68101 0.70253 0.73289 0.74530 0.75253 0.77852 0.78166 0.79532 0.82128 0.83753 0.84175 0.87261 0.87646 0.91232 0.92753 0.92798 0.95218 0.95994 0.98345 0.99853 1.00809 1.03651 1.04140 1.06885 1.07996 1.12196 1.12694 1.14340 1.15989 1.18136 1.18869 1.21694 1.22934 1.23415 1.27462 1.34833 1.38524 1.43792 1.44920 1.67017 1.70819 8.14366 22.23094 22.39429 22.42866 22.48990 22.56297 22.58594 22.59376 22.60013 22.61807 22.66470 22.69038 22.71634 22.73035 22.77518 22.80112 31.48265 41.52844 41.54783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.023273 -0.142839 -0.241817 -0.449688 0.292100 0.257810 0.279887 0.216712 -0.312062 -0.545664 -0.379934 0.705849 -0.394573 -0.551899 -0.415488 -0.217986 -0.231300 0.217345 -0.796634 0.358159 0.264571 0.246430 0.281167 0.232149 0.237404 0.311816 0.242003 0.271213 0.241996 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N C C C C C C C C C C C C C C C 0.023273 -0.142839 -0.241817 -0.137872 0.292100 0.257810 0.279887 0.216712 -0.312062 -0.187505 -0.115362 0.705849 -0.148143 -0.551899 -0.134322 0.014163 0.006104 0.217345 -0.041423 0.00000 4.48207333e-01 -2.16034472e+00 8.32238946e-05 3.47387101e+02 9.10471784e+00 2.24195491e+02 2.77493856e-04 -3.97012051e-03 7.38174804e+01 -66.9134 -4.1376 -0.0006 -0.0002 0.0007 4.8495 5.4618 39.6253 59.1020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.9124 39.6175 59.1003 67.6160 98.1052 111.5613 122.3627 143.0235 209.5197 211.3037 223.3247 224.1342 260.3746 294.0300 362.6794 403.1207 423.2445 440.6801 456.4860 489.6329 521.9529 558.2399 577.0594 589.3980 620.8200 637.1342 661.6889 681.8555 719.1461 721.6051 754.9686 756.4394 780.2136 837.5540 843.2683 885.4559 901.2956 931.4439 958.7223 964.9362 976.4960 997.0606 998.1845 1004.4743 1031.1911 1033.4486 1079.0583 1114.2102 1167.1747 1183.1332 1195.6873 1223.3711 1233.6786 1274.8482 1299.3255 1342.6718 1377.2108 1381.5091 1430.7449 1439.0771 1447.0942 1449.8868 1466.7847 1479.8382 1502.7363 1580.8955 1599.2350 1602.6394 1620.3303 1635.4086 1642.8104 2988.6931 3073.8685 3130.2424 3138.9262 3142.4505 3153.0707 3162.7983 3168.7067 3180.8081 3474.9092 1.0406 6.3128 5.0440 7.3042 5.7841 4.5931 9.0962 5.3105 8.2832 5.6184 18.4199 4.9834 6.0453 5.4030 4.8268 6.8332 3.9899 3.0774 5.0369 4.2909 5.8679 6.1055 3.1375 7.1466 4.2173 6.3132 6.7725 1.3942 3.0916 6.4645 1.6672 5.9066 2.4015 3.1770 6.7258 1.4601 1.6072 6.3352 2.6588 1.4011 1.5424 4.1103 1.3640 2.2699 2.0442 1.6668 2.6858 2.3593 1.2972 2.0711 2.7444 2.6486 1.4161 2.0148 2.1676 5.2167 1.2397 4.2947 3.0547 2.7192 2.7017 1.3056 1.0463 4.5535 2.0042 7.2287 7.5452 7.6729 7.8121 7.4690 6.3436 1.0384 1.0983 1.0864 1.0981 1.0899 1.0947 1.0928 1.1003 1.0934 1.0763 0.0027 0.0058 0.0104 0.0197 0.0328 0.0337 0.0802 0.0640 0.2142 0.1478 0.5413 0.1475 0.2415 0.2752 0.3741 0.6542 0.4211 0.3521 0.6184 0.6061 0.9419 1.1210 0.6156 1.4627 0.9577 1.5099 1.7471 0.3819 0.9420 1.9833 0.5599 1.9913 0.8613 1.3131 2.8179 0.6745 0.7692 3.2384 1.4399 0.7686 0.8666 2.4075 0.8008 1.3494 1.2807 1.0489 1.8425 1.7257 1.0412 1.7081 2.3117 2.3355 1.2698 1.9293 2.1560 5.5410 1.3854 4.8294 3.6841 3.3178 3.3334 1.6171 1.3263 5.8753 2.6666 10.6443 11.3697 11.6113 12.0844 11.7696 10.0869 5.4647 6.1141 6.2719 6.3747 6.3411 6.4123 6.4408 6.5090 6.5180 7.6575 0.2547 0.8362 10.4968 0.8890 2.6665 1.2769 1.7707 0.3544 0.6724 0.4497 0.3348 0.4409 8.0716 4.0140 0.0018 1.5933 5.9551 5.5511 15.0182 11.5428 0.6366 3.8848 0.1617 9.3397 3.3055 9.9174 2.7825 32.4839 60.2239 3.2214 37.2762 24.1404 41.7935 0.7219 12.5221 12.4961 0.2931 0.8653 100.8027 2.1858 30.7626 27.4850 0.5180 4.3678 4.5106 8.3010 17.7807 18.0570 9.1153 48.2353 5.5905 77.5232 33.4261 29.6631 75.5317 168.6316 69.5588 50.0202 42.5039 17.4112 136.9993 77.2533 20.5160 47.5926 498.1062 62.6644 113.1339 116.2362 44.1350 4.5710 159.1163 5.9190 12.7764 2.8880 6.8020 5.0214 12.9670 1.2439 33.5146 18.0107 47.2434 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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