Gaussian 09 GINC-KIMIK2160 CBGUSER 000004551 EM64L-G09RevD.01 14-Apr-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 264.01189999999986 0 1 AuxInfo=1/0/N:15,13,11,10,14,7,9,8,12,1,6,5,4,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrOOO1NN2C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;s3;s5;s5s6;s2s7;s2s8;s7;s3s4s5;s9;s1s11;s13s14;s10;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20901.inp" -scrdir="/scratch/" chk=000004551.chk nprocshared=12 mem=21GB #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 000004551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 6 7 7 8 9 10 10 11 11 13 13 14 15 14 9 10 6 12 12 7 8 12 8 9 11 10 13 16 17 14 18 15 19 15 20 1.8913 1.3716 1.4182 1.4248 1.3808 1.2221 1.3972 1.3302 1.3536 1.2884 1.4031 1.3984 1.4942 1.3971 1.0953 1.0963 1.397 1.0855 1.3932 1.0868 1.3933 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 7 7 8 3 5 5 9 5 5 6 2 2 7 2 2 2 8 8 16 7 7 14 3 3 4 9 9 15 1 1 11 13 13 14 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 12 8 12 12 8 9 11 11 6 10 10 7 13 13 8 16 17 16 17 17 14 18 18 4 5 5 15 19 19 11 15 15 14 20 20 116.2848 106.5849 122.0206 131.8009 106.1774 104.6362 117.6274 123.0138 119.3506 114.6993 119.136 126.1045 123.5922 116.0496 120.2993 116.7638 107.9901 108.293 108.3685 107.9947 107.0387 120.1108 120.9477 118.9406 122.3123 107.8979 129.7876 119.9998 120.4582 119.5419 119.8808 119.8151 120.3038 119.9308 119.0974 120.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 12 6 6 8 8 12 12 7 7 12 12 7 7 8 8 3 3 5 5 11 11 5 5 9 9 5 5 5 6 6 6 2 2 7 7 7 7 18 18 9 9 19 19 1 1 11 11 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 9 9 10 10 10 6 12 12 7 7 7 7 8 8 8 8 12 12 12 12 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 13 8 16 17 8 4 5 9 11 9 11 6 10 6 10 3 4 3 4 5 10 2 13 2 13 14 18 14 18 2 16 17 2 16 17 15 19 15 19 1 15 1 15 14 20 14 20 13 20 13 20 17.3209 -165.4675 -25.3257 -147.6597 96.7568 0.5401 179.8163 -0.6741 -5.9097 175.146 173.6405 -5.3038 179.4481 -3.2016 -0.2028 177.1475 -179.0569 0.4037 0.546 -179.9934 -0.2154 -177.3506 -1.3534 -178.4518 177.631 0.5325 178.9964 -1.3304 0.0695 179.7427 19.1698 141.3067 -103.0681 -163.81 -41.6731 73.9521 -178.1269 1.8293 -0.817 179.1392 179.8217 -0.3902 0.142 179.9301 0.4944 -179.7268 -179.4622 0.3167 179.896 0.1214 0.1077 -179.6669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 4950 NPrTT= 25740 LenC2= 4666 LenP2D= 16534. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 4.79D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.01721 0.01914 0.01998 0.02081 0.02094 0.02121 0.02134 0.02149 0.02154 0.02166 0.02178 0.02198 0.02403 0.04341 0.06188 0.07132 0.11488 0.11719 0.15406 0.15999 0.16018 0.17535 0.20662 0.21599 0.22525 0.23702 0.24569 0.24891 0.24996 0.25006 0.25337 0.28783 0.32206 0.33497 0.34298 0.34443 0.35186 0.35218 0.35369 0.39785 0.40827 0.42188 0.43799 0.45211 0.45406 0.46177 0.46633 0.46873 0.48570 0.51288 0.58875 0.67805 0.94321 RFO step: Lambda=-2.19635729D-06. 1 2 0.00092514 0.00000074 0.00001340 0.00001339 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.69673 2.67501 2.80505 2.82443 2.71604 2.33854 2.69602 2.63133 2.68084 2.51533 2.69051 2.66651 2.83725 2.65668 2.07610 2.09457 2.66137 2.06448 2.66875 2.06604 2.66793 2.06522 2.00173 1.91395 2.12458 2.25257 1.90336 1.80615 2.03162 2.14277 2.10827 1.98698 2.07400 2.22096 2.12426 2.06455 2.09249 1.91866 1.85637 1.90126 1.94469 1.92545 1.91582 2.06267 2.09615 2.12414 2.19051 1.81428 2.27840 2.09364 2.07692 2.11260 2.07327 2.08282 2.12710 2.08215 2.09619 2.10484 0.55332 -2.65434 -0.81879 -2.92637 1.29291 -0.00463 3.13923 -0.00161 -0.19513 2.98120 2.85888 -0.24798 3.05847 -0.13300 -0.01120 3.08051 -3.05565 0.08676 0.00715 -3.13362 0.00951 -3.07718 -0.02375 -3.09824 3.08384 0.00934 3.10036 -0.01931 -0.00501 -3.12468 0.62897 2.68246 -1.46812 -2.56995 -0.51646 1.61614 -3.08206 0.05290 -0.00529 3.12967 3.14019 -0.00333 -0.02369 3.11598 -0.00284 -3.14101 -3.13766 0.00735 -3.13624 0.00191 0.00729 -3.13774 0.00011 0.00027 -0.00037 -0.00019 0.00025 0.00014 0.00013 0.00075 0.00017 0.00037 0.00006 0.00000 0.00000 -0.00006 0.00005 -0.00001 0.00005 0.00000 0.00011 0.00001 -0.00003 0.00001 0.00021 0.00020 -0.00002 0.00007 -0.00006 0.00007 -0.00008 0.00004 0.00005 -0.00019 -0.00008 0.00027 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00008 -0.00002 0.00011 0.00005 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00004 0.00005 -0.00006 -0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00004 0.00002 0.00006 -0.00003 0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00011 -0.00068 -0.00035 -0.00014 0.00019 0.00009 0.00052 0.00006 0.00011 0.00011 -0.00001 0.00012 -0.00009 -0.00004 0.00010 0.00011 0.00001 0.00009 0.00001 0.00007 0.00001 0.00012 0.00004 -0.00020 0.00010 0.00008 0.00037 -0.00008 0.00005 0.00003 -0.00049 0.00001 0.00051 -0.00003 0.00003 -0.00001 -0.00016 -0.00019 0.00059 -0.00027 0.00024 -0.00021 0.00004 -0.00008 0.00004 -0.00004 0.00001 0.00006 -0.00003 0.00005 -0.00002 0.00006 0.00007 -0.00013 0.00010 -0.00009 -0.00002 0.00001 0.00006 -0.00012 0.00041 0.00045 -0.00022 0.00100 -0.00009 0.00001 -0.00005 -0.00008 -0.00014 -0.00062 -0.00009 -0.00055 -0.00002 0.00046 -0.00072 0.00036 -0.00082 0.00046 -0.00010 0.00015 0.00009 0.00021 0.00015 -0.00005 0.00011 -0.00011 0.00005 0.00016 -0.00035 -0.00063 0.00073 0.00022 -0.00006 -0.00013 -0.00005 -0.00008 0.00000 0.00001 0.00001 -0.00016 -0.00015 -0.00001 0.00006 -0.00010 -0.00002 0.00006 -0.00002 0.00005 -0.00002 0.00041 0.00045 -0.00076 -0.00063 0.00035 0.00004 0.00028 0.00120 0.00016 0.00042 0.00007 -0.00003 -0.00013 -0.00012 0.00018 -0.00011 0.00009 0.00000 0.00018 0.00000 -0.00012 0.00001 -0.00003 0.00031 0.00009 0.00000 -0.00020 0.00017 -0.00012 0.00007 0.00004 -0.00026 -0.00074 0.00093 -0.00057 0.00033 0.00021 -0.00029 0.00066 0.00032 -0.00004 -0.00046 -0.00014 -0.00029 -0.00016 0.00045 0.00017 0.00000 -0.00017 -0.00019 0.00011 0.00008 -0.00020 -0.00012 0.00032 -0.00008 0.00013 -0.00005 0.00167 0.00126 -0.00246 -0.00265 -0.00300 0.00167 -0.00241 -0.00021 -0.00038 -0.00006 -0.00221 -0.00189 0.00114 -0.00025 0.00263 0.00125 0.00032 0.00268 -0.00131 0.00105 -0.00258 -0.00100 -0.00020 0.00021 -0.00051 -0.00010 -0.00024 -0.00001 0.00009 0.00033 0.00152 0.00213 0.00160 -0.00012 0.00049 -0.00004 0.00048 0.00034 0.00005 -0.00009 -0.00015 -0.00004 -0.00039 -0.00028 0.00001 -0.00013 0.00015 0.00001 0.00010 0.00023 -0.00001 0.00012 0.00041 0.00056 -0.00142 -0.00098 0.00020 0.00024 0.00036 0.00171 0.00022 0.00053 0.00017 -0.00004 0.00000 -0.00020 0.00014 -0.00002 0.00020 0.00001 0.00026 0.00001 -0.00006 0.00002 0.00017 0.00034 -0.00008 0.00008 -0.00011 0.00054 -0.00018 0.00011 0.00007 -0.00075 -0.00070 0.00141 -0.00056 0.00035 0.00019 -0.00038 0.00044 0.00090 -0.00032 -0.00023 -0.00035 -0.00026 -0.00025 0.00049 0.00011 0.00000 -0.00012 -0.00021 0.00016 0.00005 -0.00014 -0.00005 0.00018 0.00002 0.00005 -0.00007 0.00170 0.00135 -0.00259 -0.00225 -0.00254 0.00145 -0.00140 -0.00030 -0.00038 -0.00011 -0.00229 -0.00203 0.00051 -0.00035 0.00208 0.00122 0.00078 0.00196 -0.00095 0.00023 -0.00212 -0.00110 -0.00004 0.00031 -0.00030 0.00005 -0.00030 0.00009 -0.00002 0.00037 0.00168 0.00179 0.00095 0.00061 0.00072 -0.00011 0.00034 0.00029 -0.00003 -0.00009 -0.00014 -0.00002 -0.00055 -0.00043 -0.00001 -0.00007 0.00005 -0.00001 0.00016 0.00022 0.00004 0.00010 3.69713 2.67557 2.80363 2.82345 2.71624 2.33878 2.69638 2.63305 2.68106 2.51586 2.69068 2.66647 2.83725 2.65648 2.07624 2.09455 2.66157 2.06448 2.66901 2.06605 2.66787 2.06523 2.00190 1.91429 2.12450 2.25265 1.90324 1.80670 2.03144 2.14288 2.10834 1.98623 2.07329 2.22237 2.12370 2.06490 2.09269 1.91828 1.85681 1.90215 1.94437 1.92521 1.91546 2.06242 2.09591 2.12464 2.19063 1.81428 2.27828 2.09343 2.07708 2.11265 2.07313 2.08277 2.12728 2.08218 2.09624 2.10477 0.55502 -2.65299 -0.82137 -2.92862 1.29037 -0.00317 3.13782 -0.00190 -0.19551 2.98109 2.85658 -0.25000 3.05899 -0.13335 -0.00912 3.08173 -3.05487 0.08872 0.00621 -3.13339 0.00738 -3.07828 -0.02379 -3.09793 3.08353 0.00940 3.10006 -0.01922 -0.00503 -3.12431 0.63065 2.68424 -1.46717 -2.56934 -0.51574 1.61603 -3.08172 0.05318 -0.00533 3.12958 3.14005 -0.00335 -0.02424 3.11554 -0.00285 -3.14108 -3.13761 0.00734 -3.13609 0.00213 0.00732 -3.13765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000750 0.000113 0.003221 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.029894e-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 1 2 2 3 3 4 5 5 5 6 7 7 8 9 10 10 11 11 13 13 14 15 14 9 10 6 12 12 7 8 12 8 9 11 10 13 16 17 14 18 15 19 15 20 1.9562 1.4156 1.4844 1.4946 1.4373 1.2375 1.4267 1.3924 1.4186 1.3311 1.4238 1.4111 1.5014 1.4059 1.0986 1.1084 1.4083 1.0925 1.4122 1.0933 1.4118 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 6 7 7 8 3 5 5 9 5 5 6 2 2 7 2 2 2 8 8 16 7 7 14 3 3 4 9 9 15 1 1 11 13 13 14 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 12 8 12 12 8 9 11 11 6 10 10 7 13 13 8 16 17 16 17 17 14 18 18 4 5 5 15 19 19 11 15 15 14 20 20 114.6907 109.6613 121.7296 129.0627 109.0542 103.485 116.4032 122.7715 120.795 113.8456 118.8312 127.2514 121.7109 118.2902 119.8909 109.9312 106.3621 108.934 111.4225 110.32 109.7682 118.1824 120.1008 121.7045 125.5071 103.9504 130.5424 119.9568 118.9989 121.0432 118.7896 119.3367 121.8736 119.2986 120.1027 120.5983 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 9 9 9 12 6 6 8 8 12 12 7 7 12 12 7 7 8 8 3 3 5 5 11 11 5 5 9 9 5 5 5 6 6 6 2 2 7 7 7 7 18 18 9 9 19 19 1 1 11 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 9 9 10 10 10 6 12 12 7 7 7 7 8 8 8 8 12 12 12 12 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 13 8 16 17 8 4 5 9 11 9 11 6 10 6 10 3 4 3 4 5 10 2 13 2 13 14 18 14 18 2 16 17 2 16 17 15 19 15 19 1 15 1 15 14 20 14 20 13 20 13 31.7029 -152.0823 -46.913 -167.6684 74.0783 -0.2651 179.8644 -0.092 -11.1803 170.8102 163.8016 -14.2079 175.2375 -7.6205 -0.6419 176.5 -175.0756 4.9711 0.4099 -179.5433 0.5446 -176.3096 -1.3608 -177.5162 176.6908 0.5354 177.6376 -1.1066 -0.2868 -179.0311 36.0373 153.6934 -84.1173 -147.2472 -29.5911 92.5981 -176.5891 3.0308 -0.3032 179.3167 179.9199 -0.1906 -1.3571 178.5324 -0.1626 -179.9668 -179.7746 0.4212 -179.6936 0.1096 0.4174 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.01189999999986 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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AuxInfo=1/0/N:15,13,11,10,14,7,9,8,12,1,6,5,4,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrOOO1NN2C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;s3;s5;s5s6;s2s7;s2s8;s7;s3s4s5;s9;s1s11;s13s14;s10;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.175232 0.000000 7.225438 4.565741 0.000000 5.379455 5.152984 2.379750 0.000000 5.398263 2.803360 2.249752 2.413760 0.000000 7.676647 3.670202 1.494625 3.591836 2.282362 0.000000 4.225202 2.479840 3.653709 3.127812 1.426671 3.617447 0.000000 6.653559 2.444798 2.221136 3.501655 1.392442 1.331054 2.462476 0.000000 4.761376 1.415556 4.591808 4.494565 2.422600 4.117014 1.423756 2.803816 0.000000 6.970316 1.484371 3.702342 4.855931 2.491877 2.538764 2.873488 1.501409 2.441842 0.000000 2.909264 3.766597 4.449619 3.099391 2.491149 4.772177 1.411056 3.758607 2.464801 4.265041 0.000000 5.804589 4.176194 1.437265 1.237504 1.418640 2.396910 2.568808 2.289368 3.776537 3.701787 3.098545 0.000000 4.242327 2.422098 5.937347 5.512612 3.720408 5.522749 2.449183 4.208547 1.405854 3.688107 2.846809 4.989124 0.000000 1.956223 4.219231 5.821345 4.451656 3.750913 6.013462 2.418999 4.878792 2.805169 5.057696 1.408335 4.492734 2.437011 0.000000 2.919976 3.719532 6.463099 5.501350 4.244691 6.343171 2.820610 5.077922 2.440014 4.848813 2.465044 5.285535 1.412242 1.411808 0.000000 7.982441 2.080654 4.140023 5.636281 3.375935 2.760313 3.874538 2.160122 3.332165 1.098623 5.282887 4.432338 4.482970 6.050328 5.741700 0.000000 7.071392 2.121230 4.196673 5.260120 2.975031 3.090268 3.230303 2.153736 2.818576 1.108399 4.494653 4.159437 3.904470 5.219228 4.999424 1.805331 0.000000 3.028240 4.650681 4.250702 2.422163 2.743103 4.899970 2.175044 4.121031 3.453296 4.919499 1.092475 2.821875 3.939110 2.189535 3.459925 5.926614 5.138225 0.000000 5.106763 2.623508 6.732089 6.525826 4.580613 6.130822 3.434636 4.822158 2.159169 4.001790 3.939968 5.912215 1.093302 3.436915 2.186819 4.607850 4.187481 5.032173 0.000000 3.024776 4.596046 7.553550 6.515012 5.337369 7.419484 3.913458 6.141811 3.430599 5.808189 3.452390 6.361364 2.176456 2.181351 1.092865 6.652023 5.912155 4.361520 2.524194 0.000000 0.9046531 0.2555296 0.2008101 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4950 NPrTT= 25740 LenC2= 4654 LenP2D= 16413. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 5.37D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 159 159 159 159 159 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -693.346830260512 -693.116909506914 0.229920753598 -693.529303284858 -0.412393777945 -693.559307517284 -0.030004232426 -693.588247931957 -0.028940414673 -693.597253195759 -0.009005263802 -693.597950536334 -0.000697340575 -693.598012241687 -0.000061705353 -693.598018516618 -0.000006274931 -693.598018985391 -0.000000468772 -693.598019070006 -0.000000084615 -693.598019077201 -0.000000007195 -693.598019078904 -0.000000001703 -693.598019079292 -0.000000000387 -693.598019079363 -0.000000000071 -693.598019079365 -0.000000000002 -693.598019079 16 6.830948818268e+02 -3.489679962424e+03 1.175413278674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87265295. IVT= 99251 IEndB= 99251 NGot= 2818572288 MDV= 2733432677 LenX= 2733432677 LenY= 2733406315 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.93172985e-01 -1.90635382e+00 2.58890315e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.016213785 0.017206319 0.000946847 -0.004188471 -0.013133442 -0.012731349 0.021607865 0.008272323 0.000647023 -0.017475698 0.034336275 -0.001310894 -0.026003536 0.000897237 0.000830671 0.057218433 -0.023894623 -0.000540176 -0.017030967 0.007679437 0.000301324 -0.010067570 -0.066267314 0.000281378 -0.016920727 -0.002771023 -0.001117591 0.038567401 -0.011331755 0.010490626 -0.001206148 0.013793635 0.001862496 -0.010259269 0.058893427 -0.004377855 -0.003012157 -0.003130942 0.000609509 0.011030560 -0.005497591 -0.000325506 -0.012494981 -0.007365866 -0.001062482 0.001601431 -0.004225336 -0.002344611 0.001663798 -0.002746461 0.008437415 0.005460928 0.004243454 -0.000440194 0.002501234 -0.004794065 -0.000115568 -0.004778343 -0.000163688 -0.000041062 0.066267314 0.017653181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.624954773824 -693.625084759768 -0.000129985944 -693.625082802083 0.000001957686 -693.625086383452 -0.000003581369 -693.625086727995 -0.000000344543 -693.625086812970 -0.000000084976 -693.625086830307 -0.000000017337 -693.625086830886 -0.000000000579 -693.625086830961 -0.000000000075 -693.625086830984 -0.000000000023 -693.625086830983 0.000000000001 -693.625086831 11 6.817803795118e+02 -3.450914972644e+03 1.157046974169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87265295. IVT= 99251 IEndB= 99251 NGot= 2818572288 MDV= 2733432677 LenX= 2733432677 LenY= 2733406315 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= 13041 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.866605 -18.839267 -18.794794 -14.119329 -14.094810 -10.085538 -10.029764 -10.017096 -10.007906 -10.003511 -9.986824 -9.950999 -9.948288 -9.947352 -1.082691 -1.018508 -0.996266 -0.940788 -0.846880 -0.823516 -0.773543 -0.734182 -0.724842 -0.694599 -0.638357 -0.630335 -0.579203 -0.554649 -0.544492 -0.503586 -0.488412 -0.472348 -0.466598 -0.450629 -0.436437 -0.427226 -0.412519 -0.396847 -0.382152 -0.370261 -0.364584 -0.357399 -0.347731 -0.339500 -0.324683 -0.318416 -0.277636 -0.274420 -0.269767 -0.266666 -0.246084 -0.224999 -0.094632 -0.081265 -0.070317 -0.062445 -0.052578 -0.030340 0.005726 0.038207 0.042200 0.044635 0.055083 0.066030 0.081673 0.090586 0.111527 0.117293 0.128382 0.134738 0.145118 0.155961 0.164355 0.176640 0.196350 0.204037 0.206122 0.219510 0.240853 0.246258 0.249562 0.267488 0.274269 0.282173 0.292677 0.307661 0.317368 0.322771 0.328966 0.334000 0.346087 0.350620 0.370437 0.374222 0.380297 0.389380 0.393790 0.399008 0.406104 0.408484 0.427283 0.431941 0.451902 0.471029 0.478522 0.485419 0.501889 0.513380 0.549696 0.566998 0.579025 0.596858 0.599285 0.622232 0.631155 0.655951 0.673887 0.690730 0.708865 0.734957 0.783264 0.799718 0.817171 0.832721 0.843740 0.859012 0.889079 0.921886 0.930055 0.951321 0.987394 1.006062 1.016298 1.035725 1.073045 1.083349 1.112457 1.142776 1.240833 1.293209 1.318223 1.382248 1.412788 1.586285 1.685457 1.721495 7.585815 22.224874 22.356541 22.376580 22.486527 22.535562 22.556838 22.605201 22.650003 22.737836 31.418175 31.456146 41.435475 41.504974 41.510148 29.116008 29.116543 29.117040 22.043219 22.047475 15.957067 15.952605 15.957581 15.955315 15.955278 15.957156 15.953501 15.955098 15.954503 2.199680 2.446209 2.675200 2.333503 2.076538 1.685940 1.068742 1.723953 1.612923 1.688495 1.781631 1.686839 1.736712 1.762430 1.693205 1.449643 1.559047 1.453551 1.452652 1.311892 1.455209 1.291637 2.436323 1.222409 1.970253 1.745082 1.863441 1.519423 1.749017 1.562131 2.097908 2.040371 1.462903 1.584351 0.880628 2.255795 1.712881 1.603253 1.854881 1.939556 1.755488 1.520367 2.929565 2.207280 2.302093 0.354600 0.523191 1.431097 1.527371 1.544756 1.691303 2.250952 1.912369 1.479615 1.525187 1.592695 1.964512 1.779948 1.530046 2.021097 1.325189 1.978970 1.665989 1.381507 1.441258 1.424027 1.311702 1.513345 1.568895 1.515304 2.048971 1.728842 1.734805 1.713019 1.573622 1.906426 1.779701 1.726091 2.103996 1.656410 1.903000 1.655320 2.154259 1.587974 2.093510 1.937513 2.139156 1.952888 1.295447 2.158940 2.527917 2.034754 2.262994 1.986645 2.228628 2.498413 3.222210 2.223284 2.149423 2.213249 2.184441 2.053000 2.539590 2.643308 2.423962 2.091533 2.564302 2.532677 2.742660 2.635297 2.726274 2.612685 2.661216 2.760247 2.952556 2.969375 2.759601 2.907949 3.009926 3.041117 2.747804 3.020971 3.006625 2.622949 2.759205 2.747561 4.093683 3.252773 3.832098 5.027639 5.265048 5.422869 3.400464 57.402266 57.395561 57.413903 57.399459 57.394046 57.396747 57.394089 57.397496 57.382796 80.067423 80.071487 105.846858 105.842116 105.841158 6.817803795118D+02 PT1302.100S 2017-04-14T19:29:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O N N C C C C C C C C C H H H H H 0.052690 -0.209397 -0.177705 -0.208212 -0.289170 0.012498 0.337485 0.157491 0.166551 -0.386961 -0.256952 0.187493 -0.335292 -0.268323 -0.161872 0.270954 0.258083 0.318838 0.270751 0.261050 0.00000 -10.08554 -10.02976 -10.01710 -10.00791 -10.00351 -9.98682 -9.95100 -9.94829 -9.94735 -1.08269 -1.01851 -0.99627 -0.94079 -0.84688 -0.82352 -0.77354 -0.73418 -0.72484 -0.69460 -0.63836 -0.63034 -0.57920 -0.55465 -0.54449 -0.50359 -0.48841 -0.47235 -0.46660 -0.45063 -0.43644 -0.42723 -0.41252 -0.39685 -0.38215 -0.37026 -0.36458 -0.35740 -0.34773 -0.33950 -0.32468 -0.31842 -0.27764 -0.27442 -0.26977 -0.26667 -0.24608 -0.22500 -0.09463 -0.08127 -0.07032 -0.06244 -0.05258 -0.03034 0.00573 0.03821 0.04220 0.04463 0.05508 0.06603 0.08167 0.09059 0.11153 0.11729 0.12838 0.13474 0.14512 0.15596 0.16436 0.17664 0.19635 0.20404 0.20612 0.21951 0.24085 0.24626 0.24956 0.26749 0.27427 0.28217 0.29268 0.30766 0.31737 0.32277 0.32897 0.33400 0.34609 0.35062 0.37044 0.37422 0.38030 0.38938 0.39379 0.39901 0.40610 0.40848 0.42728 0.43194 0.45190 0.47103 0.47852 0.48542 0.50189 0.51338 0.54970 0.56700 0.57903 0.59686 0.59928 0.62223 0.63116 0.65595 0.67389 0.69073 0.70886 0.73496 0.78326 0.79972 0.81717 0.83272 0.84374 0.85901 0.88908 0.92189 0.93006 0.95132 0.98739 1.00606 1.01630 1.03572 1.07305 1.08335 1.11246 1.14278 1.24083 1.29321 1.31822 1.38225 1.41279 1.58629 1.68546 1.72149 7.58582 22.22487 22.35654 22.37658 22.48653 22.53556 22.55684 22.60520 22.65000 22.73784 31.41817 31.45615 41.43547 41.50497 41.51015 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.86661 -18.83927 -18.79479 -14.11933 -14.09481 -10.08554 -10.02976 -10.01710 -10.00791 -10.00351 -9.98682 -9.95100 -9.94829 -9.94735 -1.08269 -1.01851 -0.99627 -0.94079 -0.84688 -0.82352 -0.77354 -0.73418 -0.72484 -0.69460 -0.63836 -0.63034 -0.57920 -0.55465 -0.54449 -0.50359 -0.48841 -0.47235 -0.46660 -0.45063 -0.43644 -0.42723 -0.41252 -0.39685 -0.38215 -0.37026 -0.36458 -0.35740 -0.34773 -0.33950 -0.32468 -0.31842 -0.27764 -0.27442 -0.26977 -0.26667 -0.24608 -0.22500 -0.09463 -0.08127 -0.07032 -0.06244 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21497 0.78848 1.14548 1.15479 1.35654 0.34725 0.35379 0.54836 0.01727 0.01637 0.01893 1.13239 0.85929 0.95003 0.91595 0.98734 1.17213 1.25174 0.19032 0.37322 0.41375 1.13273 0.85883 0.98600 0.92447 1.08757 0.95998 1.26513 0.29238 0.24361 0.46511 1.13256 0.85911 0.98145 0.85204 1.23591 1.06904 1.06758 0.40050 0.22516 0.37684 1.15912 0.83106 0.82476 0.71990 0.98576 0.98148 1.15074 0.17581 0.10247 0.43074 1.16041 0.82952 0.94671 0.84952 1.08177 0.69589 0.92961 0.21520 0.02920 0.27364 1.17428 0.81410 0.76022 0.27455 0.80239 0.93216 0.87197 -0.05197 -0.14089 0.21620 1.17435 0.81412 0.78812 0.22958 0.84434 0.89708 0.83275 0.03573 -0.04558 0.20211 1.17438 0.81396 0.76864 0.31964 0.87610 0.83613 0.84339 -0.04696 0.04705 0.19940 1.17435 0.81414 0.74484 0.65665 0.77212 0.90420 0.93732 0.08641 0.10969 0.17399 1.17432 0.81401 0.75067 0.56184 0.89487 0.95933 0.78129 -0.05984 0.17220 0.20684 1.17447 0.81424 0.79797 0.14028 0.80441 0.86895 0.81055 0.11196 0.07396 0.15112 1.17434 0.81410 0.75236 0.55213 0.89771 0.94894 0.78201 0.01456 0.15277 0.23746 1.17449 0.81401 0.74350 0.69383 0.85290 0.85512 0.82500 -0.00731 0.01464 0.26805 1.17439 0.81411 0.75606 0.52776 0.95309 0.89023 0.76974 0.14584 -0.07056 0.21514 0.50686 0.22095 0.50673 0.23870 0.50259 0.18373 0.50883 0.22348 0.51097 0.22854 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O N N C C C C C C C C C H H H H H 0.037769 -0.246174 -0.215817 -0.200184 -0.361830 -0.011483 0.346978 0.227390 0.168281 -0.373711 -0.255530 0.252104 -0.326391 -0.234239 -0.175798 0.272184 0.254578 0.313682 0.267694 0.260496 0.00000 -8.03379650e-01 -1.91668491e+00 5.36940369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0420 -4.8717 1.3648 5.4558 -103.2604 -98.2373 -95.0097 -4.2861 2.8348 -0.9553 -4.4246 0.5985 3.8261 -4.2861 2.8348 -0.9553 47.5801 -86.5876 -2.8327 27.4476 -53.0515 -0.5970 48.8370 -16.7063 8.4596 -3.1318 -3671.1085 -1516.9249 -131.9993 237.3119 75.3034 161.7258 -18.6761 64.5282 -29.5871 -772.8515 -626.1414 -268.6865 4.9247 30.3524 79.7733 0 -693.6250868 4.825E-9 2.281E-4 -3.289585,0.4450041,2.8445808,-3.1865736,2.1075756,-0.7102169 C01 [X(C9H5Br1N2O3)] -0.8033797 -1.9166849 0.5369404 @ -0.000069395 0.000080846 0.000016687 0.000575646 0.000055890 0.000144019 0.000195429 -0.000356966 0.000005349 -0.000081212 0.000121088 0.000039881 -0.000497204 0.000468309 0.000125356 0.000305515 0.000527814 0.000005832 -0.000166456 0.000021732 0.000000068 0.000375010 -0.000943429 -0.000021096 -0.000319355 0.000049676 0.000008707 -0.000573322 -0.000108270 -0.000140715 -0.000021508 0.000148903 0.000037474 -0.000009736 0.000149864 -0.000168950 0.000124392 -0.000071803 -0.000005211 0.000074083 -0.000232751 -0.000039363 -0.000083480 0.000105244 0.000013091 0.000053493 -0.000026549 -0.000002601 0.000060366 0.000013572 -0.000004573 0.000063513 -0.000010580 -0.000019030 0.000003430 -0.000008349 0.000005339 -0.000009209 0.000015759 -0.000000267 264.01189999999986 AuxInfo=1/0/N:15,13,11,10,14,7,9,8,12,1,6,5,4,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrOOO1NN2C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;s3;s5;s5s6;s2s7;s2s8;s7;s3s4s5;s9;s1s11;s13s14;s10;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000004551 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H5BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.01189999999986 0 1 AuxInfo=1/0/N:15,13,11,10,14,7,9,8,12,1,6,5,4,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrOOO1NN2C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;s3;s5;s5s6;s2s7;s2s8;s7;s3s4s5;s9;s1s11;s13s14;s10;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17350.inp" -scrdir="/scratch/" chk=000004551-Freq.chk nprocshared=8 mem=21GB #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 000004551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000903 0.000229 0.009280 0.003079 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.760877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.4625555591 161 375 161 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.01189999999986 AuxInfo=1/0/N:15,13,11,10,14,7,9,8,12,1,6,5,4,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrOOO1NN2C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;s3;s5;s5s6;s2s7;s2s8;s7;s3s4s5;s9;s1s11;s13s14;s10;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.175232 0.000000 7.225438 4.565741 0.000000 5.379455 5.152984 2.379750 0.000000 5.398263 2.803360 2.249752 2.413761 0.000000 7.676647 3.670202 1.494624 3.591836 2.282361 0.000000 4.225201 2.479840 3.653709 3.127812 1.426672 3.617447 0.000000 6.653558 2.444798 2.221136 3.501655 1.392441 1.331055 2.462476 0.000000 4.761376 1.415556 4.591808 4.494565 2.422600 4.117014 1.423756 2.803815 0.000000 6.970316 1.484371 3.702342 4.855930 2.491876 2.538764 2.873488 1.501409 2.441841 0.000000 2.909264 3.766597 4.449619 3.099391 2.491150 4.772177 1.411056 3.758607 2.464801 4.265041 0.000000 5.804588 4.176194 1.437266 1.237504 1.418640 2.396910 2.568808 2.289368 3.776537 3.701787 3.098545 0.000000 4.242327 2.422098 5.937347 5.512612 3.720408 5.522750 2.449183 4.208547 1.405855 3.688107 2.846809 4.989125 0.000000 1.956222 4.219231 5.821345 4.451656 3.750914 6.013463 2.418999 4.878792 2.805169 5.057696 1.408335 4.492734 2.437011 0.000000 2.919976 3.719532 6.463098 5.501349 4.244690 6.343170 2.820610 5.077921 2.440014 4.848813 2.465043 5.285534 1.412242 1.411808 0.000000 7.982441 2.080654 4.140023 5.636281 3.375935 2.760313 3.874539 2.160122 3.332165 1.098624 5.282888 4.432338 4.482970 6.050329 5.741700 0.000000 7.071391 2.121230 4.196673 5.260120 2.975031 3.090269 3.230302 2.153736 2.818576 1.108399 4.494653 4.159437 3.904470 5.219228 4.999423 1.805331 0.000000 3.028240 4.650681 4.250701 2.422163 2.743104 4.899969 2.175044 4.121031 3.453297 4.919499 1.092476 2.821874 3.939110 2.189535 3.459925 5.926615 5.138225 0.000000 5.106763 2.623509 6.732089 6.525826 4.580612 6.130822 3.434636 4.822158 2.159169 4.001790 3.939967 5.912215 1.093302 3.436915 2.186819 4.607850 4.187481 5.032173 0.000000 3.024776 4.596046 7.553550 6.515012 5.337369 7.419484 3.913458 6.141811 3.430599 5.808189 3.452389 6.361364 2.176456 2.181352 1.092866 6.652023 5.912155 4.361521 2.524193 0.000000 C9H5BrN2O3 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 0 264.01189999999986 AuxInfo=1/0/N:15,13,11,10,14,7,9,8,12,1,6,5,4,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrOOO1NN2C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;s3;s5;s5s6;s2s7;s2s8;s7;s3s4s5;s9;s1s11;s13s14;s10;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.9046530 0.2555296 0.2008101 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= 4950 NPrTT= 25740 LenC2= 4654 LenP2D= 16413. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 5.37D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 159 159 159 159 159 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -693.384270328293 -693.087632312362 0.296638015930 -693.437989948405 -0.350357636043 -693.597666542504 -0.159676594098 -693.600864256324 -0.003197713820 -693.624233498915 -0.023369242592 -693.624881607126 -0.000648108211 -693.625040993885 -0.000159386758 -693.625061408524 -0.000020414639 -693.625064564094 -0.000003155571 -693.625065164684 -0.000000600590 -693.625065213125 -0.000000048440 -693.625065225016 -0.000000011892 -693.625065226659 -0.000000001643 -693.625065226837 -0.000000000178 -693.625065226854 -0.000000000017 -693.625065226842 0.000000000012 -693.625065227 17 6.817803672665e+02 -3.450914931833e+03 1.157046943781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87264911. IVT= 98867 IEndB= 98867 NGot= 2818572288 MDV= 2733433061 LenX= 2733433061 LenY= 2733406699 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571923 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87172344. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.00D-15 1.59D-09 XBig12= 4.31D+02 1.09D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.00D-15 1.59D-09 XBig12= 2.42D+02 4.10D+00. 60 vectors produced by pass 2 Test12= 9.00D-15 1.59D-09 XBig12= 1.71D+00 2.60D-01. 60 vectors produced by pass 3 Test12= 9.00D-15 1.59D-09 XBig12= 3.31D-03 5.83D-03. 58 vectors produced by pass 4 Test12= 9.00D-15 1.59D-09 XBig12= 1.19D-06 9.92D-05. 15 vectors produced by pass 5 Test12= 9.00D-15 1.59D-09 XBig12= 1.53D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 9.00D-15 1.59D-09 XBig12= 2.62D-14 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 316 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.033 -7.122 143.596 -2.755 -0.554 55.294 384.558 -23.824 310.753 -4.606 -4.582 85.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.100S 2017-04-14T19:31:40.000+02:00 -18.86661 -18.83927 -18.79479 -14.11934 -14.09481 -10.08554 -10.02976 -10.01709 -10.00790 -10.00351 -9.98683 -9.95100 -9.94829 -9.94735 -1.08269 -1.01851 -0.99627 -0.94079 -0.84688 -0.82351 -0.77354 -0.73418 -0.72484 -0.69460 -0.63836 -0.63034 -0.57920 -0.55465 -0.54449 -0.50359 -0.48841 -0.47235 -0.46660 -0.45063 -0.43644 -0.42723 -0.41252 -0.39685 -0.38215 -0.37026 -0.36459 -0.35740 -0.34773 -0.33950 -0.32468 -0.31842 -0.27764 -0.27442 -0.26976 -0.26666 -0.24608 -0.22500 -0.09463 -0.08126 -0.07032 -0.06244 -0.05258 -0.03034 0.00574 0.03821 0.04221 0.04465 0.05510 0.06603 0.08167 0.09058 0.11153 0.11729 0.12839 0.13474 0.14513 0.15597 0.16437 0.17666 0.19634 0.20404 0.20612 0.21959 0.24087 0.24628 0.24959 0.26750 0.27427 0.28216 0.29267 0.30772 0.31738 0.32277 0.32897 0.33400 0.34609 0.35061 0.37044 0.37423 0.38031 0.38937 0.39375 0.39898 0.40612 0.40848 0.42728 0.43195 0.45190 0.47103 0.47852 0.48544 0.50188 0.51339 0.54973 0.56699 0.57902 0.59689 0.59931 0.62224 0.63117 0.65592 0.67388 0.69074 0.70886 0.73498 0.78330 0.79972 0.81716 0.83270 0.84375 0.85901 0.88907 0.92189 0.93006 0.95130 0.98740 1.00608 1.01630 1.03570 1.07304 1.08335 1.11250 1.14277 1.24086 1.29320 1.31822 1.38224 1.41274 1.58630 1.68545 1.72152 7.58582 22.22487 22.35653 22.37658 22.48653 22.53557 22.55684 22.60520 22.65000 22.73783 31.41817 31.45614 41.43547 41.50497 41.51015 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 Br O O O N N C C C C C C C C C H H H H H 0.037765 -0.246237 -0.215818 -0.200206 -0.361913 -0.011526 0.346947 0.227510 0.168507 -0.373623 -0.255625 0.252143 -0.326463 -0.234244 -0.175763 0.272168 0.254541 0.313652 0.267717 0.260468 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 Br O O O N N C C C C C C C C C 0.037765 -0.246237 -0.215818 -0.200206 -0.361913 -0.011526 0.346947 0.227510 0.168507 0.153086 0.058027 0.252143 -0.058746 -0.234244 0.084705 0.00000 2.44166988e-01 2.05923179e+00 5.53910707e-01 2.02032622e+02 -7.12245754e+00 1.43596249e+02 -2.75528379e+00 -5.53991265e-01 5.52937352e+01 -7.9423 -3.5178 -1.1657 0.0003 0.0006 0.0006 57.4869 91.5790 112.1246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.4655 91.5765 112.1233 131.8940 182.8517 240.3420 255.5978 263.9896 323.7272 345.9238 383.1344 425.6172 449.9617 496.6220 552.4697 565.1243 592.9360 597.4808 662.7220 682.8557 697.4013 718.1441 752.7975 765.6959 788.5893 821.5192 901.0224 922.1650 949.0448 952.5096 1001.0764 1044.3971 1053.7824 1071.5267 1133.6180 1193.2473 1205.2388 1267.2358 1298.2653 1346.5161 1372.3693 1380.9836 1441.5239 1458.9827 1478.1345 1535.0708 1582.0735 1607.3210 1727.3511 2989.3038 3131.9217 3168.2422 3184.7226 3187.2251 9.0035 6.0802 16.1140 8.6545 3.8085 11.1561 6.2153 10.2910 5.6849 5.7291 7.1126 7.6827 3.6658 7.4695 6.3892 5.2818 6.4825 7.0564 9.3821 7.7231 9.0645 4.5952 10.8337 10.0822 5.8584 1.4544 1.3949 9.5907 3.8435 1.6625 2.0418 5.7380 5.1690 2.2111 1.6146 2.8269 1.1341 1.3081 4.1980 1.3312 10.0225 4.6692 2.8368 1.2865 3.8910 8.6089 8.6410 7.6600 12.7179 1.0686 1.0962 1.0889 1.0939 1.0972 0.0175 0.0300 0.1194 0.0887 0.0750 0.3797 0.2392 0.4226 0.3510 0.4039 0.6152 0.8200 0.4373 1.0854 1.1490 0.9939 1.3428 1.4842 2.4278 2.1218 2.5975 1.3963 3.6173 3.4827 2.1465 0.5783 0.6672 4.8053 2.0396 0.8887 1.2056 3.6876 3.3819 1.4958 1.2225 2.3715 0.9706 1.2377 4.1689 1.4221 11.1216 5.2465 3.4732 1.6134 5.0088 11.9524 12.7429 11.6596 22.3576 5.6260 6.3351 6.4400 6.5371 6.5667 1.8179 1.0291 1.0841 1.5396 9.3523 2.8069 1.4399 0.2691 4.7648 2.2946 2.0530 1.6568 8.0735 5.6293 23.1553 9.5574 3.7324 10.2810 17.1056 9.5175 4.6501 0.4712 21.9439 29.5949 6.3773 44.5617 21.4260 2.7421 40.5677 13.3500 11.5952 81.2922 52.7414 8.9030 31.6372 76.6961 9.3684 11.6103 34.1488 9.1033 11.9723 75.1216 22.2542 23.6424 224.0440 110.4786 6.1362 14.1527 380.1655 32.2646 1.3780 0.7667 2.8039 4.1477 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.01 0.03 0.12 -0.02 -0.04 -0.03 -0.04 0.02 0.10 -0.08 0.01 -0.40 0.00 -0.02 -0.05 0.00 0.01 0.30 0.00 -0.03 -0.12 0.03 -0.01 0.18 0.00 -0.03 -0.14 0.11 -0.01 0.21 0.00 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