Gaussian 09 GINC-KIMIK2035 CBGUSER 000074792 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.0069999999999 0 1 AuxInfo=1/0/N:7,8,10,11,6,9,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23BrNCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s2;s2;s5;s6;s9s10;s3;s3;s7;s7;s7;s8;s8;s8;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32369.inp" -scrdir="/scratch/" chk=000074792.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 5 3 7 8 4 12 13 5 6 9 10 20 14 15 16 17 18 19 11 21 11 22 23 1.8965 1.4626 1.4625 1.4624 1.5014 1.096 1.1005 1.3913 1.3917 1.3949 1.3948 1.0866 1.0941 1.0961 1.0974 1.0957 1.096 1.0958 1.395 1.087 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 2 4 4 12 3 3 5 1 1 4 4 4 10 2 2 2 14 14 15 2 2 2 17 17 18 5 5 11 6 6 11 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 4 12 13 12 13 13 5 6 6 4 9 9 10 20 20 14 15 16 15 16 16 17 18 19 18 19 19 11 21 21 11 22 22 10 23 23 110.4536 110.458 110.4591 111.9686 110.874 110.3963 110.679 108.9028 103.6946 121.6576 117.8659 120.4764 121.7807 118.4522 119.7671 119.7573 121.4811 118.7536 112.2582 112.8183 109.8923 109.9575 104.3876 107.0624 110.6147 112.2196 110.5913 108.3564 106.4797 108.373 120.0022 121.0667 118.9311 120.0062 120.0107 119.9827 119.9908 120.013 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 12 12 13 13 3 3 6 6 3 3 5 5 1 1 4 4 4 4 20 20 5 5 21 21 6 6 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 12 13 4 12 13 14 15 16 14 15 16 17 18 19 17 18 19 5 6 5 6 5 6 1 9 1 9 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 -59.9982 175.852 61.5142 177.5014 53.3516 -60.9862 71.7987 -53.1132 -172.504 -165.7016 69.3865 -50.0044 -177.0239 61.8366 -59.3076 60.479 -60.6605 178.1952 -90.0238 90.0071 34.2348 -145.7343 147.6084 -32.3607 0.0137 -179.9735 179.982 -0.0052 179.9703 1.009 0.0008 -178.9605 -179.9823 0.0056 0.0054 179.9932 0.0035 -179.7654 178.9931 -0.7758 -0.0011 179.9405 -179.9892 -0.0476 -0.0034 -179.945 179.7656 -0.176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 4005 NPrTT= 19755 LenC2= 3877 LenP2D= 13732. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 7.90D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00739 0.00858 0.00891 0.01589 0.01766 0.02154 0.02156 0.02158 0.02161 0.02165 0.02176 0.02224 0.02321 0.05407 0.06696 0.07025 0.07098 0.07477 0.07549 0.10068 0.13282 0.15358 0.15857 0.16000 0.16000 0.16000 0.16002 0.16004 0.16019 0.16118 0.16161 0.17846 0.18202 0.19265 0.21988 0.22465 0.22579 0.23906 0.25010 0.25357 0.31162 0.33708 0.33913 0.34023 0.34122 0.34145 0.34173 0.34233 0.34465 0.35141 0.35199 0.35240 0.35267 0.36666 0.37217 0.39153 0.42285 0.43038 0.46132 0.46469 0.46945 0.50849 RFO step: Lambda=-1.55027109D-07. 1 2 0.00081459 0.00000068 0.00000064 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.72270 2.80019 2.78441 2.78526 2.87557 2.08993 2.11894 2.67866 2.68399 2.66540 2.66822 2.07291 2.08541 2.11951 2.08706 2.08770 2.11755 2.08777 2.67186 2.06723 2.66911 2.06956 2.06974 1.97930 1.96576 1.97329 1.96271 1.87106 1.95124 1.91021 1.89603 1.86999 2.15178 2.09222 2.03918 2.10335 2.04410 2.13558 2.12850 2.06131 2.09338 1.91999 1.97517 1.91059 1.88579 1.88413 1.88572 1.91070 1.98424 1.91350 1.88102 1.88352 1.88807 2.08296 2.09709 2.10312 2.08813 2.09599 2.09906 2.09194 2.08576 2.10548 -1.20337 2.97954 0.93509 2.81076 0.71048 -1.33397 0.98483 -1.12634 3.05245 -3.03310 1.13892 -0.96547 -3.05454 1.12413 -0.99146 0.95652 -1.14799 3.01960 -1.30394 1.83790 0.77359 -2.36776 2.80995 -0.33139 -0.03107 3.12947 3.11028 -0.01237 -3.12951 0.01136 0.01232 -3.13000 -3.11946 0.01639 0.00379 3.13965 -0.00375 3.13906 3.13858 -0.00179 0.00537 -3.14134 -3.13047 0.00601 -0.00538 3.14139 3.13499 -0.00143 -0.00002 -0.00016 -0.00009 -0.00005 0.00001 -0.00001 0.00004 0.00005 -0.00007 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00042 -0.00009 -0.00009 -0.00007 0.00017 0.00004 0.00015 0.00010 -0.00015 0.00004 0.00008 -0.00002 0.00003 -0.00007 0.00009 0.00006 0.00005 0.00003 -0.00004 0.00006 0.00002 0.00001 0.00001 0.00044 0.00011 0.00004 0.00015 -0.00003 0.00027 -0.00018 -0.00009 -0.00013 -0.00029 0.00009 0.00020 0.00015 0.00009 -0.00024 -0.00005 0.00015 -0.00010 -0.00006 0.00008 -0.00001 0.00016 -0.00013 -0.00005 0.00003 0.00001 -0.00004 0.00009 -0.00006 -0.00003 0.00011 0.00004 -0.00014 -0.00005 0.00002 0.00003 0.00003 -0.00004 0.00001 0.00060 0.00075 0.00078 0.00002 0.00017 0.00021 0.00025 0.00003 0.00005 0.00086 0.00065 0.00067 0.00094 0.00079 0.00085 0.00015 0.00001 0.00007 -0.00139 -0.00105 -0.00146 -0.00111 -0.00177 -0.00142 0.00056 0.00041 0.00022 0.00007 -0.00019 -0.00009 0.00014 0.00024 -0.00030 -0.00028 -0.00016 -0.00013 -0.00026 -0.00002 -0.00036 -0.00012 0.00003 0.00004 0.00000 0.00002 0.00018 0.00016 -0.00006 -0.00008 0.00011 -0.00051 -0.00025 -0.00015 0.00007 -0.00007 0.00002 0.00012 -0.00006 0.00001 0.00003 0.00004 -0.00001 0.00005 -0.00006 -0.00003 -0.00001 0.00000 0.00006 -0.00002 -0.00005 -0.00002 0.00001 0.00016 0.00044 0.00040 -0.00011 -0.00011 0.00022 0.00005 -0.00014 0.00009 0.00004 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00007 -0.00011 0.00004 0.00011 0.00003 -0.00006 -0.00015 0.00008 -0.00001 0.00002 0.00011 0.00008 -0.00014 0.00002 -0.00010 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00002 0.00052 0.00059 0.00042 -0.00058 -0.00051 -0.00068 -0.00047 -0.00038 -0.00035 0.00066 0.00075 0.00078 0.00105 0.00114 0.00113 0.00007 0.00016 0.00016 0.00020 -0.00039 0.00003 -0.00055 0.00009 -0.00049 0.00075 -0.00029 0.00132 0.00028 0.00000 0.00020 -0.00055 -0.00035 -0.00095 -0.00090 0.00006 0.00011 0.00049 0.00001 0.00028 -0.00020 -0.00014 -0.00005 -0.00019 -0.00011 -0.00013 -0.00021 0.00035 0.00026 -0.00031 -0.00060 -0.00035 -0.00023 0.00024 -0.00004 0.00017 0.00022 -0.00021 0.00005 0.00011 0.00002 0.00002 -0.00002 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00060 0.00055 0.00044 0.00004 -0.00014 0.00049 -0.00013 -0.00023 -0.00004 -0.00025 0.00007 0.00018 0.00019 0.00011 -0.00028 0.00002 0.00004 -0.00006 0.00005 0.00011 -0.00006 0.00001 -0.00006 -0.00006 0.00005 0.00012 0.00004 -0.00005 -0.00004 -0.00013 0.00013 0.00001 -0.00014 -0.00009 0.00002 0.00007 0.00004 -0.00008 0.00004 0.00112 0.00134 0.00121 -0.00056 -0.00034 -0.00047 -0.00022 -0.00035 -0.00030 0.00152 0.00140 0.00145 0.00198 0.00193 0.00199 0.00023 0.00017 0.00023 -0.00120 -0.00144 -0.00143 -0.00167 -0.00168 -0.00192 0.00131 0.00012 0.00154 0.00035 -0.00019 0.00011 -0.00042 -0.00011 -0.00125 -0.00117 -0.00009 -0.00002 0.00023 -0.00001 -0.00008 -0.00032 -0.00012 -0.00001 -0.00019 -0.00009 0.00005 -0.00005 0.00029 0.00018 3.72239 2.79959 2.78406 2.78503 2.87581 2.08989 2.11911 2.67889 2.68378 2.66545 2.66833 2.07293 2.08543 2.11949 2.08709 2.08773 2.11759 2.08780 2.67187 2.06726 2.66909 2.06956 2.06975 1.97991 1.96631 1.97373 1.96275 1.87092 1.95173 1.91008 1.89580 1.86995 2.15154 2.09229 2.03936 2.10354 2.04421 2.13530 2.12852 2.06134 2.09332 1.92004 1.97528 1.91053 1.88580 1.88408 1.88566 1.91075 1.98436 1.91353 1.88097 1.88349 1.88794 2.08309 2.09710 2.10298 2.08804 2.09601 2.09913 2.09198 2.08568 2.10551 -1.20225 2.98088 0.93629 2.81020 0.71014 -1.33444 0.98461 -1.12669 3.05216 -3.03157 1.14032 -0.96402 -3.05256 1.12606 -0.98948 0.95675 -1.14782 3.01983 -1.30514 1.83646 0.77216 -2.36942 2.80828 -0.33331 -0.02976 3.12958 3.11183 -0.01202 -3.12970 0.01147 0.01190 -3.13011 -3.12071 0.01522 0.00370 3.13963 -0.00353 3.13905 3.13850 -0.00211 0.00525 -3.14135 -3.13066 0.00592 -0.00533 3.14133 3.13528 -0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000024 0.003016 0.000815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.230530e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 5 3 7 8 4 12 13 5 6 9 10 20 14 15 16 17 18 19 11 21 11 22 23 1.97 1.4818 1.4734 1.4739 1.5217 1.1059 1.1213 1.4175 1.4203 1.4105 1.412 1.0969 1.1036 1.1216 1.1044 1.1048 1.1206 1.1048 1.4139 1.0939 1.4124 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 7 2 2 2 4 4 12 3 3 5 1 1 4 4 4 10 2 2 2 14 14 15 2 2 2 17 17 18 5 5 11 6 6 11 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 4 12 13 12 13 13 5 6 6 4 9 9 10 20 20 14 15 16 15 16 16 17 18 19 18 19 19 11 21 21 11 22 22 10 23 23 113.4056 112.6298 113.0614 112.4551 107.2038 111.798 109.4467 108.6347 107.1424 123.2881 119.8753 116.8366 120.5133 117.1185 122.3598 121.9539 118.1042 119.9419 110.0074 113.1688 109.4687 108.0477 107.9529 108.0436 109.4751 113.6885 109.6352 107.7745 107.9179 108.1784 119.3449 120.1544 120.4999 119.641 120.0914 120.2676 119.8592 119.5052 120.6349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 12 12 13 13 3 3 6 6 3 3 5 5 1 1 4 4 4 4 20 20 5 5 21 21 6 6 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 12 13 4 12 13 14 15 16 14 15 16 17 18 19 17 18 19 5 6 5 6 5 6 1 9 1 9 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 -68.9481 170.715 53.5765 161.0445 40.7076 -76.4309 56.4265 -64.5347 174.8928 -173.7836 65.2552 -55.3173 -175.0123 64.4079 -56.8067 54.8048 -65.775 173.0104 -74.7104 105.3038 44.3232 -135.6625 160.9985 -18.9872 -1.7802 179.3052 178.206 -0.7086 -179.3074 0.6508 0.7059 -179.3359 -178.7321 0.9391 0.2173 179.8885 -0.2151 179.8548 179.8274 -0.1027 0.3075 -179.9854 -179.3626 0.3445 -0.308 179.9882 179.6219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.0069999999999 AuxInfo=1/0/N:7,8,10,11,6,9,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23BrNCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s2;s2;s5;s6;s9s10;s3;s3;s7;s7;s7;s8;s8;s8;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.723900 0.000000 3.195646 1.462558 0.000000 2.883019 2.456880 1.501407 0.000000 1.896522 3.311341 2.526372 1.391283 0.000000 4.182129 3.261697 2.478789 1.391712 2.415909 0.000000 4.807254 1.462464 2.402661 2.887217 3.927763 3.072577 0.000000 4.604197 1.462360 2.402639 3.749120 4.579983 4.550335 2.402578 0.000000 2.839569 4.533313 3.800195 2.410047 1.394875 2.789681 4.864794 5.885597 0.000000 4.685785 4.497185 3.768707 2.410277 2.789676 1.394848 4.204736 5.862554 2.415930 0.000000 4.152621 5.018158 4.284014 2.783142 2.416101 2.416013 4.979288 6.429492 1.394969 1.394836 0.000000 2.756969 2.117189 1.095963 2.148838 2.702453 3.331114 3.363683 2.615399 4.064315 4.506824 4.798330 0.000000 4.180381 2.114762 1.100548 2.129799 3.356702 2.593439 2.673883 2.669624 4.498772 3.961956 4.738635 1.727266 0.000000 4.675383 2.132617 2.781871 2.667849 3.541765 2.638753 1.094112 3.360666 4.222647 3.499992 4.205270 3.784640 3.202013 0.000000 5.502424 2.140913 2.643855 3.190752 4.448095 3.043495 1.096083 2.770734 5.340495 4.242431 5.256228 3.651099 2.445247 1.793638 0.000000 5.511755 2.106010 3.354846 3.921353 4.834364 4.124084 1.097413 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21199 0.79559 1.33089 0.99565 1.35344 0.48063 0.21466 0.54072 0.02626 0.01654 0.02255 1.15939 0.83088 0.83876 0.71737 0.91544 1.04556 1.05750 0.06898 0.16685 0.22356 1.17424 0.81407 0.72791 0.69325 0.85639 0.96607 0.85340 0.05253 0.30056 0.12138 1.17432 0.81386 0.75777 0.33314 0.91062 0.91274 0.79561 -0.11350 -0.30552 0.11950 1.17442 0.81384 0.73950 0.74978 0.92625 0.80717 0.84306 0.13995 -0.03663 0.26738 1.17435 0.81398 0.75549 0.51519 0.92275 0.92626 0.78633 0.09929 0.14171 0.24354 1.17424 0.81430 0.73419 0.68516 0.96202 0.81768 0.92394 0.24196 0.10120 0.19672 1.17425 0.81429 0.73674 0.67379 0.81510 0.94787 0.93732 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AuxInfo=1/0/N:7,8,10,11,6,9,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23BrNCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s2;s2;s5;s6;s9s10;s3;s3;s7;s7;s7;s8;s8;s8;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.547749 0.000000 3.280875 1.481798 0.000000 2.953925 2.496750 1.521685 0.000000 1.969969 3.261228 2.586987 1.417488 0.000000 4.259462 3.477826 2.546744 1.420307 2.417502 0.000000 4.691733 1.473445 2.470098 3.074676 3.991946 3.531354 0.000000 4.229088 1.473897 2.459432 3.790110 4.463568 4.825618 2.458617 0.000000 2.898850 4.542208 3.887664 2.477682 1.410469 2.814679 5.021902 5.822926 0.000000 4.777072 4.701238 3.859573 2.476611 2.808328 1.411964 4.658957 6.107929 2.445926 0.000000 4.233483 5.134699 4.383519 2.862273 2.437850 2.441563 5.298797 6.528003 1.413885 1.412434 0.000000 2.925595 2.094814 1.105942 2.158519 2.800189 3.344814 3.390646 2.536407 4.166059 4.553546 4.880929 0.000000 4.352181 2.164946 1.121293 2.159452 3.460990 2.620281 2.721819 2.889244 4.623266 4.024221 4.844250 1.792046 0.000000 4.623121 2.121679 2.704950 2.717273 3.560506 2.891759 1.103551 3.406929 4.347879 3.811464 4.448763 3.736009 3.007966 0.000000 5.574280 2.174727 2.823734 3.593481 4.743639 3.779155 1.121598 2.818176 5.763610 4.989622 5.862972 3.756515 2.609468 1.800758 0.000000 5.149364 2.115543 3.414669 4.015002 4.720797 4.535459 1.104422 2.677178 5.708370 5.553667 6.069541 4.201227 3.758760 1.785754 1.801414 0.000000 4.745446 2.116274 3.407840 4.578987 5.123378 5.586655 2.673673 1.104763 6.417199 6.796999 7.153594 3.561932 3.878159 3.659933 3.127990 2.415104 0.000000 5.146246 2.180626 2.816460 4.287069 5.189663 5.129315 2.829420 1.120561 6.547002 6.498690 7.107780 2.915350 2.806301 3.848741 2.732046 3.144671 1.797772 0.000000 3.768212 2.118327 2.688642 3.974769 4.412232 5.190071 3.404213 1.104798 5.809055 6.426507 6.685762 2.294108 3.270605 4.221390 3.839865 3.657268 1.786642 1.802412 0.000000 5.118396 3.611026 2.717925 2.165274 3.409446 1.096938 3.433965 4.837642 3.911598 2.177850 3.436463 3.609996 2.339651 2.925080 3.345212 4.492586 5.620156 4.910008 5.340902 0.000000 2.969923 5.307092 4.762205 3.461893 2.176294 3.908536 5.867306 6.497126 1.093930 3.440802 2.183062 4.892371 5.587906 5.222965 6.695373 6.442756 7.016998 7.312008 6.367550 5.005425 0.000000 5.872141 5.549976 4.724504 3.463076 3.903460 2.177989 5.309202 6.949436 3.440645 1.095166 2.180299 5.475709 4.695326 4.415565 5.481088 6.198103 7.628431 7.237879 7.350088 2.508568 4.350316 0.000000 5.070970 6.196046 5.478766 3.957494 3.428949 3.439456 6.288346 7.598631 2.173479 2.184292 1.095257 5.956440 5.917707 5.374245 6.851827 7.006842 8.187570 8.194658 7.749702 4.348926 2.508542 2.522548 0.000000 0.8317163 0.7340159 0.4215714 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4005 NPrTT= 19755 LenC2= 3864 LenP2D= 13605. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 8.72D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 134 135 135 135 135 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -417.488085614262 -417.550233274905 -0.062147660643 -417.684082244962 -0.133848970057 -417.684378968907 -0.000296723945 -417.688283379330 -0.003904410422 -417.688449182933 -0.000165803603 -417.688467206927 -0.000018023994 -417.688468804134 -0.000001597207 -417.688468878177 -0.000000074043 -417.688468904374 -0.000000026197 -417.688468906057 -0.000000001683 -417.688468906170 -0.000000000114 -417.688468906198 -0.000000000028 -417.688468906 13 4.073301864190e+02 -2.112904661033e+03 7.138707728624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473341. IVT= 74891 IEndB= 74891 NGot= 939524096 MDV= 897308416 LenX= 897308416 LenY= 897289750 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.49394814e-02 -8.82785013e-01 -2.59133150e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008082633 0.022808906 0.001881512 -0.001842650 0.003111130 0.007044539 0.001644264 0.004255617 -0.007922144 -0.026893879 0.005044846 -0.010681185 0.012220397 -0.008109204 0.002979876 0.012923737 -0.009957571 -0.001605508 -0.005282948 0.001212369 0.019637544 -0.003375183 0.010015471 0.005719642 0.011429004 0.010105091 0.005538819 0.004965766 -0.013167551 -0.000642089 0.008654862 -0.002766533 0.002477123 -0.002355713 0.008052998 0.003505205 -0.001786079 -0.012832878 -0.009061860 0.007244926 -0.000107985 -0.002372119 0.000243792 -0.011406618 -0.009917803 -0.006372997 0.001339793 0.002258762 -0.002539830 -0.002029075 0.004990351 -0.006315121 -0.009061651 -0.010910096 0.001271970 0.005387788 -0.003299974 -0.006097014 -0.001502147 -0.002427761 0.001586569 0.005406077 0.001291351 0.002732181 -0.005985069 -0.000253732 0.006026581 0.000186196 0.001769547 0.026893879 0.007937605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -417.700352587866 -417.700372282454 -0.000019694589 -417.700371652926 0.000000629528 -417.700372719399 -0.000001066473 -417.700372732114 -0.000000012715 -417.700372735858 -0.000000003744 -417.700372736516 -0.000000000658 -417.700372736513 0.000000000002 -417.700372737 8 4.066319001971e+02 -2.090959198138e+03 7.033601753328e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473341. IVT= 74891 IEndB= 74891 NGot= 939524096 MDV= 897308416 LenX= 897308416 LenY= 897289750 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= 9180 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 O O O O O O O O O O O O O O O O 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 -13.988792 -9.960481 -9.927453 -9.927126 -9.919167 -9.917767 -9.916146 -9.914940 -9.908441 -9.906490 -0.837607 -0.796313 -0.742501 -0.703852 -0.669323 -0.635136 -0.629150 -0.554707 -0.549226 -0.517210 -0.461697 -0.433804 -0.422617 -0.417125 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22.669746 22.774801 31.518372 22.050089 15.956361 15.955184 15.957087 15.954799 15.956050 15.954908 15.955886 15.957845 15.957732 1.722218 1.402405 0.892593 1.571628 1.460894 1.428119 1.520012 1.476302 1.457657 1.452327 1.025498 1.192122 1.146413 1.280418 1.242027 1.136502 1.151250 1.230657 1.040534 1.031869 1.153127 1.169154 1.221745 1.348412 1.386547 0.847779 0.775391 1.183458 1.051717 1.661235 1.470044 1.399892 1.421527 0.417021 0.374747 0.342457 1.446987 1.283146 1.132622 1.187699 1.266521 1.252080 1.189271 1.252177 1.208168 1.027676 1.113301 1.252650 1.072482 1.157293 1.294514 1.248210 1.178998 1.430280 1.279797 1.219548 1.099240 1.330374 1.330448 1.224710 1.402488 1.523530 1.326530 1.702171 1.996364 1.516422 1.617582 1.544298 1.678730 1.896764 2.141494 2.151964 1.740258 1.832518 1.966176 1.831169 1.957293 1.386307 1.881657 2.142853 1.550116 1.693635 2.181407 2.063053 1.957470 3.289287 1.889969 2.217062 2.499341 2.169188 2.249394 2.406575 2.455901 2.918437 2.897234 2.895397 2.969792 2.948615 2.901214 2.894189 2.758032 2.663614 2.891206 2.617183 2.595670 2.610676 2.629140 2.774035 2.684220 2.574170 2.682949 2.981301 2.929414 3.786583 3.494112 57.405406 57.402807 57.390588 57.406248 57.396274 57.402701 57.390742 57.387331 57.381308 80.073052 4.066319001971D+02 PT836.400S Tue Jun 6 13:00:52 2017 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 Br N C C C C C C C C C H H H H H H H H H H H H 0.011088 -0.024300 -0.559808 0.601465 -0.424703 -0.378901 -0.651421 -0.636798 -0.198949 -0.256798 -0.237454 0.245928 0.198139 0.260666 0.185010 0.226497 0.233170 0.190888 0.236579 0.257255 0.248184 0.235263 0.238997 0.00000 -9.91777 -9.91615 -9.91494 -9.90844 -9.90649 -0.83761 -0.79631 -0.74250 -0.70385 -0.66932 -0.63514 -0.62915 -0.55471 -0.54923 -0.51721 -0.46170 -0.43380 -0.42262 -0.41713 -0.39884 -0.39506 -0.37726 -0.35917 -0.34464 -0.34314 -0.33509 -0.32348 -0.31839 -0.31140 -0.30382 -0.27299 -0.24648 -0.23348 -0.21545 -0.15796 -0.04904 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.98879 -9.96048 -9.92745 -9.92713 -9.91917 -9.91777 -9.91615 -9.91494 -9.90844 -9.90649 -0.83761 -0.79631 -0.74250 -0.70385 -0.66932 -0.63514 -0.62915 -0.55471 -0.54923 -0.51721 -0.46170 -0.43380 -0.42262 -0.41713 -0.39884 -0.39506 -0.37726 -0.35917 -0.34464 -0.34314 -0.33509 -0.32348 -0.31839 -0.31140 -0.30382 -0.27299 -0.24648 -0.23348 -0.21545 -0.15796 -0.04904 -0.04761 -0.04117 0.04205 0.05372 0.05729 0.07692 0.09592 0.10347 0.11717 0.11781 0.12620 0.12916 0.13558 0.14128 0.15479 0.16664 0.17209 0.18188 0.19037 0.19828 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21362 0.78599 1.29791 1.01873 1.34640 0.47201 0.25647 0.55058 0.02678 0.01748 0.02593 1.15938 0.83098 0.83291 0.71080 0.93525 1.04630 1.03210 0.12128 0.18129 0.21587 1.17431 0.81412 0.72785 0.70280 0.84115 0.95867 0.84281 0.05191 0.29483 0.12237 1.17440 0.81391 0.75852 0.37252 0.90179 0.88701 0.79136 -0.10447 -0.27572 0.10287 1.17454 0.81382 0.74376 0.75478 0.89645 0.78442 0.83555 0.10295 0.02195 0.23991 1.17441 0.81405 0.75494 0.54176 0.91058 0.90674 0.78921 0.08997 0.16225 0.25253 1.17429 0.81435 0.73327 0.69145 0.95303 0.82180 0.90227 0.23104 0.11505 0.18178 1.17430 0.81435 0.73474 0.68469 0.81662 0.92292 0.93464 0.11274 0.19695 0.22072 1.17439 0.81407 0.75684 0.51479 0.89067 0.92779 0.79499 0.00597 0.09899 0.21474 1.17441 0.81416 0.75484 0.51957 0.90434 0.92031 0.78285 0.04390 0.12106 0.20101 1.17442 0.81416 0.75669 0.53010 0.92474 0.89374 0.78365 0.15929 -0.01504 0.21163 0.51162 0.24936 0.51150 0.29402 0.51342 0.23939 0.50829 0.31012 0.51319 0.26217 0.51294 0.26359 0.50922 0.30376 0.51335 0.25064 0.51523 0.24277 0.51248 0.23908 0.51533 0.25393 0.51488 0.25003 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 Br N C C C C C C C C C H H H H H H H H H H H H -0.011887 -0.066147 -0.530835 0.577815 -0.368140 -0.396450 -0.618336 -0.612666 -0.193247 -0.236440 -0.233380 0.239020 0.194485 0.247197 0.181592 0.224640 0.223468 0.187029 0.236004 0.241997 0.248447 0.230742 0.235095 0.00000 1.04916061e-02 -8.59591521e-01 -2.50592555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0267 -2.1849 -0.6369 2.2760 -65.7642 -74.8246 -77.8332 -0.5662 2.8876 0.4969 7.0431 -2.0172 -5.0259 -0.5662 2.8876 0.4969 35.0118 -66.4381 -6.4924 11.1563 -20.7920 8.7093 1.5145 -20.8785 -5.5354 5.5954 -1730.8769 -1061.2896 -251.7467 -8.4624 18.5826 -19.5421 -20.4232 -2.0181 -42.3905 -469.7137 -353.5473 -225.9053 -8.1050 3.4854 11.5116 0 -417.7003727 8.94E-9 4.481E-5 5.2363803,-1.4997744,-3.7366059,-0.4209259,2.1468304,0.3694468 C01 [X(C9H12Br1N1)] 0.0104916 -0.8595915 -0.2505926 @ 0.000002706 -0.000029079 0.000012887 0.000021935 -0.000104721 -0.000141383 -0.000137277 0.000050852 0.000123536 0.000033435 -0.000140227 -0.000037240 0.000014197 0.000105579 -0.000026083 -0.000037780 0.000061308 0.000061422 0.000019768 0.000100683 0.000003728 0.000061298 0.000010896 0.000050212 -0.000006941 -0.000011218 -0.000003794 0.000038372 -0.000002153 -0.000004102 -0.000020309 -0.000022040 0.000001316 0.000008044 -0.000000326 0.000029607 0.000028780 -0.000031856 -0.000036234 0.000004757 0.000005620 -0.000001852 0.000006443 -0.000009734 0.000005657 -0.000010710 0.000015067 -0.000007986 0.000000153 0.000006203 -0.000000766 -0.000013020 -0.000003446 -0.000006180 0.000002157 -0.000004627 -0.000024858 -0.000013537 -0.000011487 0.000001411 0.000004110 0.000007441 -0.000015237 -0.000010496 -0.000003440 0.000014945 0.000003917 0.000010705 0.000000993 202.0069999999999 AuxInfo=1/0/N:7,8,10,11,6,9,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23BrNCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s2;s2;s5;s6;s9s10;s3;s3;s7;s7;s7;s8;s8;s8;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000074792 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.0069999999999 0 1 AuxInfo=1/0/N:7,8,10,11,6,9,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23BrNCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s2;s2;s5;s6;s9s10;s3;s3;s7;s7;s7;s8;s8;s8;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11506.inp" -scrdir="/scratch/" chk=000074792-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 000074792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000055 0.036318 0.011765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.275518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.2667384268 135 307 135 40 40 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 23 23 23 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 0 202.0069999999999 AuxInfo=1/0/N:7,8,10,11,6,9,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23BrNCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s2;s2;s5;s6;s9s10;s3;s3;s7;s7;s7;s8;s8;s8;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.547748 0.000000 3.280875 1.481798 0.000000 2.953925 2.496749 1.521686 0.000000 1.969969 3.261228 2.586987 1.417488 0.000000 4.259462 3.477826 2.546745 1.420307 2.417502 0.000000 4.691733 1.473445 2.470099 3.074676 3.991946 3.531354 0.000000 4.229087 1.473897 2.459433 3.790111 4.463568 4.825618 2.458618 0.000000 2.898850 4.542208 3.887664 2.477682 1.410469 2.814679 5.021902 5.822926 0.000000 4.777071 4.701238 3.859574 2.476611 2.808327 1.411964 4.658958 6.107929 2.445925 0.000000 4.233483 5.134700 4.383520 2.862274 2.437850 2.441564 5.298798 6.528004 1.413885 1.412433 0.000000 2.925595 2.094814 1.105942 2.158520 2.800189 3.344814 3.390647 2.536408 4.166059 4.553547 4.880929 0.000000 4.352180 2.164945 1.121293 2.159452 3.460990 2.620281 2.721819 2.889244 4.623266 4.024221 4.844251 1.792047 0.000000 4.623121 2.121678 2.704949 2.717273 3.560505 2.891759 1.103550 3.406928 4.347879 3.811465 4.448763 3.736009 3.007966 0.000000 5.574280 2.174727 2.823734 3.593481 4.743639 3.779154 1.121598 2.818177 5.763610 4.989622 5.862972 3.756516 2.609468 1.800758 0.000000 5.149363 2.115544 3.414669 4.015002 4.720797 4.535459 1.104422 2.677178 5.708370 5.553668 6.069542 4.201227 3.758760 1.785754 1.801414 0.000000 4.745445 2.116275 3.407840 4.578987 5.123378 5.586656 2.673673 1.104763 6.417199 6.796999 7.153595 3.561933 3.878159 3.659933 3.127990 2.415103 0.000000 5.146245 2.180626 2.816459 4.287068 5.189663 5.129315 2.829420 1.120561 6.547002 6.498690 7.107780 2.915350 2.806301 3.848740 2.732047 3.144671 1.797772 0.000000 3.768212 2.118328 2.688642 3.974769 4.412232 5.190071 3.404214 1.104798 5.809056 6.426507 6.685763 2.294108 3.270604 4.221390 3.839865 3.657268 1.786642 1.802411 0.000000 5.118396 3.611026 2.717926 2.165274 3.409446 1.096939 3.433966 4.837643 3.911599 2.177851 3.436463 3.609997 2.339652 2.925080 3.345212 4.492587 5.620157 4.910008 5.340902 0.000000 2.969924 5.307092 4.762205 3.461894 2.176294 3.908536 5.867306 6.497126 1.093930 3.440801 2.183062 4.892371 5.587905 5.222965 6.695373 6.442757 7.016998 7.312007 6.367550 5.005426 0.000000 5.872140 5.549975 4.724504 3.463075 3.903459 2.177989 5.309201 6.949437 3.440645 1.095166 2.180299 5.475709 4.695326 4.415565 5.481088 6.198103 7.628431 7.237878 7.350088 2.508568 4.350315 0.000000 5.070970 6.196046 5.478767 3.957494 3.428949 3.439456 6.288347 7.598632 2.173478 2.184292 1.095257 5.956439 5.917707 5.374245 6.851827 7.006843 8.187569 8.194658 7.749702 4.348926 2.508541 2.522548 0.000000 C9H12BrN 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 0 202.0069999999999 AuxInfo=1/0/N:7,8,10,11,6,9,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23BrNCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s2;s2;s5;s6;s9s10;s3;s3;s7;s7;s7;s8;s8;s8;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8317165 0.7340158 0.4215714 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= 4005 NPrTT= 19755 LenC2= 3864 LenP2D= 13605. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 8.72D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 134 135 135 135 135 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -417.520737477365 -417.574361376775 -0.053623899410 -417.695783901820 -0.121422525045 -417.696113479790 -0.000329577970 -417.700096058255 -0.003982578466 -417.700366621233 -0.000270562977 -417.700387362842 -0.000020741609 -417.700389798974 -0.000002436132 -417.700389915615 -0.000000116642 -417.700389947554 -0.000000031939 -417.700389950445 -0.000000002891 -417.700389950669 -0.000000000224 -417.700389950708 -0.000000000039 -417.700389950703 0.000000000005 -417.700389951 14 4.066319054575e+02 -2.090959307125e+03 7.033602732900e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=43473565. IVT= 75115 IEndB= 75115 NGot= 939524096 MDV= 897308192 LenX= 897308192 LenY= 897289526 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=43405347. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.28D-15 1.39D-09 XBig12= 2.38D+02 7.66D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.28D-15 1.39D-09 XBig12= 4.48D+01 1.23D+00. 69 vectors produced by pass 2 Test12= 5.28D-15 1.39D-09 XBig12= 2.38D-01 6.03D-02. 69 vectors produced by pass 3 Test12= 5.28D-15 1.39D-09 XBig12= 4.55D-05 7.10D-04. 38 vectors produced by pass 4 Test12= 5.28D-15 1.39D-09 XBig12= 5.84D-09 6.33D-06. 3 vectors produced by pass 5 Test12= 5.28D-15 1.39D-09 XBig12= 4.76D-13 6.70D-08. 2 vectors produced by pass 6 Test12= 5.28D-15 1.39D-09 XBig12= 2.81D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 322 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.440 -14.725 138.330 9.963 6.253 71.551 232.869 -32.125 263.412 28.260 20.304 115.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT850.900S Tue Jun 6 13:05:02 2017 -13.98880 -9.96048 -9.92745 -9.92713 -9.91917 -9.91776 -9.91615 -9.91494 -9.90843 -9.90648 -0.83761 -0.79631 -0.74250 -0.70385 -0.66932 -0.63513 -0.62915 -0.55471 -0.54922 -0.51721 -0.46170 -0.43380 -0.42262 -0.41712 -0.39884 -0.39505 -0.37726 -0.35917 -0.34464 -0.34313 -0.33508 -0.32348 -0.31838 -0.31140 -0.30381 -0.27299 -0.24648 -0.23348 -0.21545 -0.15796 -0.04904 -0.04761 -0.04117 0.04205 0.05372 0.05726 0.07692 0.09593 0.10348 0.11717 0.11781 0.12620 0.12916 0.13558 0.14128 0.15479 0.16665 0.17210 0.18189 0.19036 0.19828 0.20709 0.22052 0.22667 0.24114 0.24701 0.26890 0.27947 0.28946 0.29079 0.29845 0.32601 0.33041 0.33428 0.34483 0.34721 0.35717 0.36758 0.37232 0.38694 0.38792 0.39388 0.40114 0.40567 0.43125 0.44424 0.45377 0.46654 0.46887 0.48642 0.49390 0.52653 0.56238 0.57554 0.60720 0.60998 0.62837 0.68737 0.72088 0.73139 0.76752 0.79474 0.84162 0.85666 0.90077 0.91767 0.94674 0.96133 0.98836 1.00865 1.01411 1.05905 1.09577 1.10934 1.12873 1.13593 1.14349 1.15861 1.19482 1.24325 1.27257 1.36535 1.46165 1.48295 7.93259 22.30116 22.51598 22.54073 22.55964 22.60013 22.63879 22.65683 22.66975 22.77480 31.51837 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 Br N C C C C C C C C C H H H H H H H H H H H H -0.011833 -0.066191 -0.531005 0.577939 -0.368237 -0.396503 -0.618225 -0.612560 -0.193241 -0.236434 -0.233383 0.239046 0.194537 0.247176 0.181565 0.224622 0.223448 0.187011 0.235971 0.242015 0.248439 0.230751 0.235089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br N C C C C C C C C C -0.011833 -0.066191 -0.097422 0.577939 -0.368237 -0.154488 0.035139 0.033871 0.055198 -0.005683 0.001706 0.00000 -2.30321111e-02 -8.78233105e-01 -1.72336520e-01 1.40440459e+02 -1.47249038e+01 1.38329863e+02 9.96300799e+00 6.25294370e+00 7.15505188e+01 -3.0857 -0.0005 -0.0002 -0.0002 4.2362 7.3636 44.9853 48.1921 84.9309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.6299 48.1505 84.9247 143.7252 185.5325 226.1828 234.9661 264.1985 274.1850 312.5410 356.5052 409.9290 419.7487 454.8740 518.8318 605.2800 647.7435 719.2420 757.0488 811.3763 829.5416 875.3549 949.0605 962.6891 987.6410 1004.6403 1026.5484 1038.2397 1045.8411 1089.5896 1112.9178 1133.9837 1165.2283 1174.2050 1211.7037 1253.2989 1263.9243 1294.3111 1358.2796 1374.7010 1418.4700 1420.8529 1442.1173 1455.4201 1460.6102 1464.4539 1474.1711 1476.7582 1485.0026 1572.6012 1599.2194 2835.1244 2837.7194 2858.0073 3017.6221 3024.1996 3027.0146 3076.9639 3085.0347 3121.5420 3138.9221 3156.9102 3172.4583 2.9260 3.8917 3.7809 4.3127 2.5070 1.2494 1.2962 5.1590 2.9190 3.4369 3.4441 2.0384 2.4758 3.1303 3.8477 4.7445 6.5045 4.5594 1.2684 3.3656 4.0699 1.4520 1.4329 1.6569 1.3300 6.7350 2.4675 1.5242 2.0478 1.2510 1.5569 1.4304 1.5121 1.1263 2.3237 2.0396 1.9752 1.5193 1.4586 6.0679 1.1488 2.0627 1.1896 1.8938 1.0617 1.1738 1.1021 1.0592 1.0564 6.0108 7.0269 1.0683 1.0583 1.0600 1.0716 1.0822 1.0748 1.1011 1.1009 1.0876 1.0888 1.0947 1.0995 0.0034 0.0053 0.0161 0.0525 0.0508 0.0377 0.0422 0.2122 0.1293 0.1978 0.2579 0.2018 0.2570 0.3816 0.6102 1.0241 1.6079 1.3897 0.4283 1.3054 1.6501 0.6555 0.7604 0.9047 0.7644 4.0051 1.5320 0.9680 1.3197 0.8751 1.1362 1.0837 1.2097 0.9150 2.0101 1.8876 1.8591 1.4996 1.5855 6.7562 1.3619 2.4535 1.4577 2.3635 1.3345 1.4832 1.4112 1.3610 1.3725 8.7584 10.5883 5.0595 5.0212 5.1015 5.7490 5.8314 5.8025 6.1420 6.1734 6.2440 6.3208 6.4278 6.5197 0.6137 0.0640 0.9033 0.5918 0.5857 0.9068 0.9301 1.9238 2.8765 4.4179 2.6377 2.5236 3.2131 5.5717 2.7287 6.6180 18.8187 2.0342 88.2030 17.7842 3.8750 2.6774 2.5089 4.1609 0.1819 59.8781 56.5060 14.1180 5.7035 7.6226 3.1051 5.1875 5.2283 0.8372 4.3714 11.2391 5.5899 7.4568 13.5616 0.5154 5.8932 21.3167 3.8573 20.6427 22.8604 7.1254 20.1672 5.6533 14.5597 14.5813 3.9186 61.1378 75.5535 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