Gaussian 09 GINC-KIMIK2102 CBGUSER 000146701 EM64L-G09RevD.01 20-Jul-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 250.00849999999986 0 1 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22BrO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17552.inp" -scrdir="/scratch/" chk=000146701.chk nprocshared=8 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 000146701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 5 7 7 8 8 9 9 11 12 12 13 14 14 14 11 10 6 7 10 15 6 10 14 8 9 11 16 12 17 13 13 18 19 20 21 22 1.8899 1.2332 1.2357 1.3952 1.413 1.0153 1.4922 1.4121 1.4585 1.3948 1.3949 1.395 1.088 1.3948 1.0799 1.395 1.3947 1.0863 1.0869 1.0942 1.093 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 6 6 10 3 4 4 8 7 7 11 7 7 12 2 2 4 1 1 8 9 9 13 11 11 12 5 5 5 20 20 21 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 15 15 10 14 14 5 8 9 9 11 16 16 12 17 17 4 5 5 8 13 13 13 18 18 12 19 19 20 21 22 21 22 22 128.5235 114.1375 117.339 120.8888 118.2173 120.8939 113.6397 120.0499 119.952 119.998 120.0063 119.8916 120.1021 120.0014 124.8745 115.1241 123.5415 121.2163 115.2422 120.0134 120.0052 119.9814 120.0003 120.077 119.9227 120.0126 120.9143 119.0731 109.0612 111.5239 109.0603 108.5964 109.9928 108.5955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 15 7 7 15 15 10 14 6 6 14 14 6 6 6 10 10 10 4 4 9 9 4 4 8 8 7 7 16 16 7 7 17 17 1 1 8 8 9 9 18 18 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 10 10 10 10 6 6 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 9 8 9 2 5 2 5 3 3 2 4 2 4 20 21 22 20 21 22 11 16 11 16 12 17 12 17 1 13 1 13 13 18 13 18 12 19 12 19 11 19 11 19 -179.9966 -0.0013 0.0075 -179.9972 0.0335 179.9976 -179.9708 -0.0066 179.9976 0.0065 -179.9994 0.0355 -0.0086 -179.9737 -60.0707 179.9979 60.0682 119.9382 0.0069 -119.9228 179.9952 -0.0081 0.0 179.9966 -180.0 0.0137 -0.0047 -179.9911 -179.999 -0.0047 0.0044 179.9987 0.0142 179.9966 -179.9982 -0.0158 -179.9915 0.0005 0.0142 -179.9938 -0.019 179.9889 179.9986 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 25279 LenC2= 4532 LenP2D= 15524. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 6.68D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00917 0.01000 0.01520 0.01523 0.01530 0.01641 0.01756 0.02033 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.04241 0.07545 0.07771 0.13918 0.14162 0.15978 0.16000 0.16001 0.16045 0.16100 0.16118 0.17216 0.18154 0.21681 0.22289 0.23034 0.23748 0.24658 0.24984 0.25065 0.25313 0.26861 0.34312 0.34336 0.34529 0.34988 0.35143 0.35224 0.35412 0.36846 0.37645 0.39850 0.42053 0.42386 0.43971 0.45148 0.45840 0.46253 0.46489 0.47126 0.52186 0.53544 0.80562 0.86063 RFO step: Lambda=-2.89146493D-07. 1 2 0.00056669 0.00000035 0.00000016 0.00000007 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 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 3.71264 2.37881 2.41345 2.68573 2.60557 1.94477 2.63818 2.75861 2.78119 2.68763 2.68298 2.65528 2.06947 2.66512 2.06181 2.66398 2.67219 2.06935 2.06521 2.08532 2.07608 2.08532 2.22461 2.06131 1.99727 2.04292 2.12955 2.11071 1.99727 2.03381 2.15282 2.09655 2.07763 2.10407 2.10149 2.07814 2.09155 2.11350 2.23058 2.09032 1.96229 2.07028 2.08203 2.13088 2.12522 2.08013 2.07783 2.05795 2.11073 2.11451 1.91799 1.87741 1.91799 1.93132 1.88805 1.93131 -3.14158 0.00001 0.00000 -3.14159 0.00017 3.14137 -3.14141 -0.00021 -3.14153 0.00004 3.14141 0.00018 -0.00017 -3.14140 -1.03784 -3.14157 1.03789 2.10374 0.00001 -2.10372 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00006 -0.00020 -0.00006 -0.00001 0.00003 0.00003 -0.00005 0.00023 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00004 -0.00002 0.00001 0.00002 0.00000 0.00006 0.00000 -0.00007 0.00007 0.00000 0.00005 -0.00007 0.00002 -0.00010 -0.00004 0.00005 -0.00001 0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00010 0.00006 0.00000 0.00004 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00016 -0.00002 -0.00009 0.00005 -0.00036 0.00026 0.00009 0.00000 0.00002 0.00006 0.00004 0.00006 0.00005 0.00005 0.00006 0.00001 0.00004 0.00002 0.00002 0.00002 -0.00016 0.00015 0.00001 -0.00001 0.00010 -0.00008 -0.00010 0.00005 -0.00009 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00007 0.00002 -0.00009 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00010 0.00001 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00023 -0.00007 0.00003 0.00016 0.00004 -0.00005 0.00048 -0.00005 -0.00005 0.00005 -0.00004 0.00007 -0.00003 0.00000 0.00004 -0.00009 0.00003 0.00003 -0.00001 0.00016 -0.00001 -0.00010 0.00025 -0.00015 0.00021 -0.00027 0.00006 -0.00018 -0.00024 0.00033 -0.00009 0.00022 0.00000 -0.00021 -0.00010 0.00002 0.00008 0.00025 -0.00048 0.00023 -0.00001 0.00018 -0.00017 0.00015 -0.00006 -0.00010 -0.00001 0.00001 0.00000 -0.00005 -0.00008 -0.00003 0.00009 -0.00003 0.00010 -0.00003 -0.00005 0.00004 0.00002 -0.00058 0.00078 -0.00064 0.00071 -0.00012 -0.00003 0.00066 -0.00058 0.00058 -0.00066 -0.00001 -0.00004 -0.00009 0.00008 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 -0.00029 0.00009 0.00001 0.00007 0.00009 -0.00041 0.00074 0.00004 -0.00004 0.00007 0.00003 0.00011 0.00003 0.00004 0.00009 -0.00003 0.00004 0.00006 0.00001 0.00018 0.00001 -0.00026 0.00040 -0.00013 0.00020 -0.00017 -0.00002 -0.00028 -0.00019 0.00024 -0.00006 0.00023 0.00000 -0.00023 -0.00012 0.00004 0.00008 0.00032 -0.00046 0.00014 0.00001 0.00020 -0.00021 0.00014 -0.00005 -0.00010 0.00002 -0.00001 0.00000 -0.00004 -0.00017 -0.00003 0.00013 -0.00002 0.00014 -0.00003 -0.00005 0.00004 0.00002 -0.00057 0.00077 -0.00063 0.00070 -0.00014 -0.00006 0.00064 -0.00057 0.00057 -0.00065 -0.00001 -0.00004 -0.00008 0.00007 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.71230 2.37851 2.41354 2.68574 2.60564 1.94487 2.63777 2.75935 2.78122 2.68759 2.68305 2.65531 2.06958 2.66515 2.06186 2.66408 2.67216 2.06939 2.06527 2.08533 2.07627 2.08533 2.22434 2.06170 1.99714 2.04311 2.12938 2.11069 1.99700 2.03363 2.15307 2.09649 2.07786 2.10407 2.10126 2.07802 2.09158 2.11358 2.23090 2.08985 1.96243 2.07029 2.08223 2.13067 2.12537 2.08008 2.07774 2.05797 2.11071 2.11450 1.91795 1.87724 1.91797 1.93145 1.88803 1.93145 3.14157 -0.00003 0.00004 -3.14157 -0.00040 -3.14105 3.14114 0.00049 3.14151 -0.00002 -3.14113 -0.00040 0.00040 3.14113 -1.03785 3.14157 1.03780 2.10381 0.00005 -2.10372 3.14157 -0.00001 -0.00001 3.14159 -3.14157 0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00001 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000041 0.002022 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.790942e-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 1 2 3 4 4 4 5 5 5 7 7 8 8 9 9 11 12 12 13 14 14 14 11 10 6 7 10 15 6 10 14 8 9 11 16 12 17 13 13 18 19 20 21 22 1.9646 1.2588 1.2771 1.4212 1.3788 1.0291 1.3961 1.4598 1.4717 1.4222 1.4198 1.4051 1.0951 1.4103 1.0911 1.4097 1.4141 1.0951 1.0929 1.1035 1.0986 1.1035 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 10 6 6 10 3 4 4 8 7 7 11 7 7 12 2 2 4 1 1 8 9 9 13 11 11 12 5 5 5 20 20 21 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 15 15 10 14 14 5 8 9 9 11 16 16 12 17 17 4 5 5 8 13 13 13 18 18 12 19 19 20 21 22 21 22 22 127.4606 118.1041 114.4353 117.0506 122.0145 120.9349 114.4353 116.5288 123.3477 120.1235 119.0396 120.5541 120.4064 119.0684 119.8368 121.0948 127.8027 119.7662 112.4311 118.6182 119.2916 122.0902 121.7663 119.1825 119.0512 117.912 120.9357 121.1524 109.893 107.5677 109.8928 110.6565 108.1774 110.6562 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 15 15 7 7 15 15 10 14 6 6 14 14 6 6 6 10 10 10 4 4 9 9 4 4 8 8 7 7 16 16 7 7 17 17 1 1 8 8 9 9 18 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 7 10 10 10 10 6 6 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 9 8 9 2 5 2 5 3 3 2 4 2 4 20 21 22 20 21 22 11 16 11 16 12 17 12 17 1 13 1 13 13 18 13 18 12 19 12 19 11 19 11 180.0005 0.0008 -0.0002 -179.9999 0.0095 -180.013 180.0102 -0.0123 180.0033 0.0025 -180.0104 0.0101 -0.0096 180.0109 -59.4638 180.0012 59.4666 120.5353 0.0003 -120.5342 180.0005 0.0004 0.0002 180.0 -180.0005 -0.0003 -0.0002 180.0 -180.0 -0.0001 0.0001 -179.9999 0.0001 180.0 -180.0001 -0.0001 180.0 0.0 0.0 180.0 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.00849999999986 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22BrO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.112037 0.000000 8.622195 4.593079 0.000000 5.267637 2.332998 4.009482 0.000000 7.607703 2.306530 2.287426 2.385866 0.000000 7.472403 3.659335 1.235674 2.780750 1.492210 0.000000 4.161602 2.964000 5.385281 1.395157 3.732202 4.150789 0.000000 2.855712 4.345237 6.044013 2.416806 4.781109 4.832686 1.394829 0.000000 4.679770 2.804110 6.343106 2.415701 4.367006 5.141718 1.394929 2.415978 0.000000 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.21251 0.79475 1.17903 1.13879 1.35927 0.36147 0.32638 0.54596 0.01844 0.01642 0.01927 1.13247 0.85922 0.97244 0.84607 1.30776 1.04673 1.04926 0.43752 0.20761 0.38639 1.13269 0.85887 0.99329 0.91931 1.03132 1.30657 0.97523 0.19910 0.41317 0.35058 1.15906 0.83119 0.81867 0.74326 0.96423 0.99993 1.18040 0.12714 0.18597 0.47753 1.15945 0.83071 0.84649 0.73465 0.96977 0.91743 1.11540 0.11991 0.07530 0.42923 1.16058 0.82951 0.96976 0.86133 1.02756 0.85862 0.77330 0.06980 0.14717 0.23157 1.17433 0.81406 0.77034 0.24402 0.82703 0.96428 0.81635 -0.08794 -0.21052 0.19243 1.17426 0.81405 0.74595 0.52790 0.90875 0.93648 0.81860 0.05341 0.18096 0.23655 1.17428 0.81407 0.75145 0.53625 0.94952 0.93557 0.77172 0.04412 0.12815 0.23432 1.17441 0.81443 0.79438 0.10400 0.85007 0.87040 0.79908 0.06246 0.06115 0.14598 1.17443 0.81401 0.74736 0.64447 0.87951 0.86800 0.82576 -0.02077 -0.01078 0.27387 1.17439 0.81407 0.75731 0.52158 0.92837 0.94432 0.74856 -0.03077 0.12457 0.24076 1.17434 0.81409 0.75403 0.50726 0.95507 0.90019 0.78326 0.17354 -0.08265 0.22255 1.17417 0.81439 0.73465 0.69708 0.82418 0.92869 0.96944 0.09452 0.19048 0.20879 0.49252 0.17395 0.51552 0.23485 0.51105 0.17743 0.51877 0.24043 0.51641 0.23202 0.50956 0.23315 0.50309 0.21170 0.50958 0.23312 1.2339 -0.9357 -0.0001 1.5486 -88.7283 -92.7454 -91.9752 -1.3257 -0.0029 -0.0033 2.4213 -1.5958 -0.8256 -1.3257 -0.0029 -0.0033 132.4200 -56.1121 0.0149 11.2131 -82.3236 -0.0073 55.0346 -15.5444 0.0061 -0.0005 -5083.7065 -1094.5293 -105.4719 141.2141 -0.0644 262.4454 0.0056 -0.0316 0.0318 -1066.4390 -883.8045 -210.2182 -0.0039 -0.0205 94.3613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.00849999999986 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22BrO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261240 0.000000 8.397623 4.599128 0.000000 5.320040 2.369272 3.897645 0.000000 7.599700 2.353764 2.248376 2.359694 0.000000 7.287721 3.585198 1.277143 2.620992 1.396063 0.000000 4.246140 3.017759 5.289095 1.421228 3.738881 4.013371 0.000000 2.911809 4.413332 5.853357 2.418321 4.741964 4.637727 1.422234 0.000000 4.781443 2.943895 6.349115 2.500821 4.474935 5.083865 1.419772 2.462780 0.000000 6.651270 1.258810 3.572769 1.378811 1.459794 2.435904 2.510923 3.739510 3.041695 0.000000 1.964645 5.396493 7.258332 3.708487 6.065609 6.038388 2.436638 1.405115 2.816831 4.937378 0.000000 4.240016 4.306221 7.661573 3.766485 5.867920 6.386203 2.439354 2.818754 1.410322 4.446729 2.419335 0.000000 2.925271 5.386849 8.082180 4.264289 6.569729 6.816615 2.844829 2.462983 2.467466 5.254681 1.409718 1.414062 0.000000 9.035206 2.846377 2.705933 3.735898 1.471741 2.508682 5.037406 6.150628 5.535904 2.550665 7.431827 6.945865 7.805229 0.000000 5.284898 3.219827 3.301756 1.029130 2.397280 2.070602 2.111164 2.567300 3.406063 2.033271 3.967992 4.550399 4.801998 3.868748 0.000000 3.003480 4.919585 5.398810 2.634292 4.713548 4.287566 2.192158 1.095117 3.457982 4.011147 2.175146 3.913843 3.451011 6.179250 2.331558 0.000000 5.872481 2.233090 6.302082 2.754430 4.213099 5.093505 2.178897 3.449722 1.091065 2.761833 3.907886 2.183765 3.457407 5.033642 3.771565 4.358603 0.000000 5.093811 4.740932 8.514197 4.660183 6.585632 7.250351 3.430029 3.913808 2.166613 5.130039 3.412184 1.095054 2.168540 7.522741 5.520969 5.008892 2.507844 0.000000 3.033683 6.401899 9.163199 5.356915 7.660171 7.901047 3.937686 3.451839 3.458903 6.332945 2.183035 2.189247 1.092860 8.881964 5.873855 4.350634 4.363365 2.511260 0.000000 9.561466 3.605993 2.701884 4.355724 2.118719 2.814968 5.674435 6.720252 6.224395 3.273018 8.020925 7.622765 8.444960 1.103504 4.376232 6.673860 5.747875 8.212011 9.521358 0.000000 9.213194 2.334844 3.773203 3.917419 2.085434 3.383338 5.037151 6.301465 5.248481 2.561963 7.473731 6.631371 7.647213 1.098617 4.314715 6.515549 4.561209 7.066363 8.690048 1.811080 0.000000 9.561719 3.606072 2.701952 4.355817 2.118717 2.814984 5.674605 6.720453 6.224578 3.273010 8.021161 7.622986 8.445205 1.103503 4.376304 6.674044 5.748021 8.212231 9.521620 1.787513 1.811076 0.000000 1.0905870 0.1893843 0.1615291 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= 154 154 154 154 155 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 25279 LenC2= 4531 LenP2D= 15490. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 7.64D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -636.542463736699 -635.826951491773 0.715512244926 -636.231796536405 -0.404845044632 -634.441669060684 1.790127475721 -636.788669061152 -2.347000000468 -636.771039036343 0.017630024810 -636.858761269610 -0.087722233268 -636.889653240110 -0.030891970500 -636.891040289225 -0.001387049115 -636.891704326909 -0.000664037684 -636.891746391841 -0.000042064932 -636.891748622520 -0.000002230679 -636.891749205563 -0.000000583043 -636.891749266340 -0.000000060777 -636.891749270097 -0.000000003757 -636.891749270485 -0.000000000388 -636.891749270515 -0.000000000031 -636.891749270516 0.000000000000 -636.891749271 18 6.257828649073e+02 -3.085843164546e+03 1.021171053660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78990222. IVT= 94739 IEndB= 94739 NGot= 2818572288 MDV= 2741554144 LenX= 2741554144 LenY= 2741529054 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.85453263e-01 -3.68142879e-01 -4.58739559e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016798336 0.019479894 -0.000004081 0.003680777 -0.039932086 0.000020631 0.028069907 0.007092349 -0.000004113 0.027989994 0.009910359 0.000021400 0.014497384 0.023112634 0.000020690 -0.040117062 -0.024636236 -0.000001808 0.010442466 -0.019951412 -0.000007534 -0.000217114 0.019021844 0.000005208 -0.011434396 -0.027415170 0.000033144 -0.031204052 0.037135341 -0.000064434 0.011890604 -0.011674451 -0.000010318 -0.000036968 0.002362846 -0.000030481 -0.021199643 -0.005601472 0.000017593 0.002140732 -0.002496750 -0.000022149 0.009919258 0.007530654 0.000005610 0.001359304 0.005723445 -0.000001820 0.012076836 0.001977008 -0.000007629 -0.001758246 -0.005022354 0.000005965 -0.005780020 0.001283062 0.000000644 0.006610821 0.002190192 -0.003294082 -0.006765368 -0.002284342 -0.000000896 0.006633123 0.002194645 0.003318460 0.040117062 0.013708146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -636.907322210093 -636.907382007865 -0.000059797772 -636.907331547287 0.000050460578 -636.907391559535 -0.000060012248 -636.907396845325 -0.000005285791 -636.907397034986 -0.000000189661 -636.907397103814 -0.000000068828 -636.907397115598 -0.000000011785 -636.907397115803 -0.000000000205 -636.907397115866 -0.000000000063 -636.907397115873 -0.000000000008 -636.907397116 11 6.252045672603e+02 -3.075690767559e+03 1.016331489427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78990222. IVT= 94739 IEndB= 94739 NGot= 2818572288 MDV= 2741554144 LenX= 2741554144 LenY= 2741529054 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= 12403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817133 -18.779039 -14.146249 -14.104996 -14.070171 -10.070600 -9.983258 -9.976434 -9.953746 -9.936154 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0.722617 0.760364 0.792626 0.810218 0.860965 0.862460 0.880445 0.911705 0.937784 0.944524 0.959776 0.996791 1.012618 1.024436 1.044554 1.074537 1.131488 1.147665 1.163214 1.195082 1.281441 1.325192 1.348745 1.402994 1.454405 1.658153 1.673727 7.502057 22.256240 22.357561 22.513239 22.522944 22.538341 22.620262 22.662849 22.750731 31.279761 31.423460 31.482381 41.477412 41.512339 29.116629 29.117288 22.048866 22.044028 22.043952 15.959100 15.957225 15.957320 15.956756 15.953803 15.955664 15.955133 15.954445 2.454579 2.430794 2.348457 2.093297 1.397721 0.960590 1.628564 1.955694 1.490083 1.931733 1.590103 1.531964 1.579962 1.597891 1.792189 1.668285 1.319170 1.674361 1.510853 1.320466 1.407415 1.824948 1.208977 1.480727 1.729429 1.943739 1.116347 1.439766 1.312685 1.335910 1.075133 2.089100 0.768668 2.415445 1.142940 2.563620 1.450469 2.499956 1.738039 1.426255 1.450792 2.191637 0.567660 0.315846 0.741878 1.815174 1.516757 2.247252 1.682128 1.603518 1.731670 1.828177 1.241706 1.202511 0.913877 1.635353 1.846426 1.566027 1.992773 1.081459 1.414166 1.323967 1.844072 1.952747 1.228437 1.382374 1.471675 2.166079 1.286549 1.850693 1.869029 1.345931 1.710913 1.896236 2.016395 1.394462 1.743474 1.610722 1.910388 1.881902 1.913736 1.528688 2.149363 1.984320 2.209543 1.504664 1.499247 2.358466 1.337385 3.329276 2.064788 2.227721 2.416757 2.117690 2.306038 3.004697 2.278167 2.384856 2.079256 2.119109 2.414669 2.335385 2.375577 2.538644 2.617047 2.537886 2.853579 2.883400 2.611609 2.857744 2.873721 2.801839 2.753990 2.839071 2.926339 2.809947 2.783484 2.528545 2.953430 2.696485 2.942434 2.584889 3.347279 2.763921 2.932186 3.707579 3.420417 3.645459 5.024133 5.047575 3.373207 57.403089 57.396031 57.397378 57.393869 57.407306 57.392475 57.396999 57.381633 80.086173 80.063921 80.072852 105.844530 105.845260 6.252045672603D+02 PT1078.500S 2017-07-20T15:47:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O N N N C C C C C C C C H H H H 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151 152 153 154 155 156 157 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81713 -18.77904 -14.14625 -14.10500 -14.07017 -10.07060 -9.98326 -9.97643 -9.95375 -9.93615 -9.92975 -9.92864 -9.92184 -1.08163 -1.00535 -0.91368 -0.88871 -0.80911 -0.75805 -0.71887 -0.70443 -0.68478 -0.64782 -0.59012 -0.58223 -0.53125 -0.51558 -0.48948 -0.47227 -0.46933 -0.45560 -0.43076 -0.40908 -0.40901 -0.40403 -0.38949 -0.38938 -0.38160 -0.36573 -0.36206 -0.34745 -0.33024 -0.31156 -0.27763 -0.27104 -0.26262 -0.25890 -0.23467 -0.22151 -0.21939 -0.13730 -0.06578 -0.06060 -0.05591 -0.01378 0.03515 0.04718 0.04914 0.05663 0.06546 0.08284 0.08567 0.09084 0.10274 0.11565 0.13306 0.13883 0.14965 0.15663 0.16490 0.18123 0.19369 0.19453 0.20317 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6PX 6PY 6PZ 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.21460 0.78575 1.19737 1.10410 1.35820 0.39681 0.31925 0.55722 0.01923 0.01515 0.02043 1.13253 0.85917 0.97529 0.85738 1.30416 1.02431 1.05095 0.44482 0.21601 0.39198 1.13274 0.85885 0.99272 0.93146 1.02812 1.28354 0.97932 0.24200 0.41859 0.36479 1.15907 0.83117 0.82048 0.74610 0.96429 1.00876 1.16731 0.12604 0.18754 0.46693 1.15942 0.83074 0.84807 0.71863 0.97612 0.91936 1.11596 0.15657 0.02762 0.41544 1.16039 0.82973 0.95096 0.84528 1.05686 0.86754 0.78869 0.11048 0.10876 0.24435 1.17440 0.81411 0.76807 0.29464 0.80604 0.95281 0.80989 -0.08546 -0.23538 0.20186 1.17431 0.81406 0.74751 0.55142 0.90136 0.93058 0.80644 0.06225 0.16900 0.23896 1.17434 0.81411 0.75104 0.55596 0.93716 0.92184 0.77057 0.05587 0.13117 0.23621 1.17446 0.81441 0.79544 0.11725 0.83788 0.86815 0.79355 0.07185 0.05086 0.15198 1.17454 0.81399 0.75059 0.64878 0.87164 0.83468 0.81544 -0.01220 -0.00618 0.26629 1.17442 0.81411 0.75761 0.53112 0.91682 0.93822 0.74643 -0.04022 0.11345 0.24260 1.17438 0.81412 0.75452 0.52910 0.95133 0.88859 0.77811 0.16636 -0.06029 0.22641 1.17421 0.81440 0.73518 0.70345 0.80920 0.92737 0.96683 0.08799 0.19195 0.21179 0.47810 0.16695 0.51114 0.23448 0.50605 0.19027 0.51405 0.24886 0.51175 0.23282 0.50488 0.23511 0.50119 0.22077 0.50489 0.23511 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 Br O O N N N C C C C C C C C H H H H H H H H 0.011897 -0.256614 -0.232115 -0.477692 -0.167925 0.036965 0.499024 -0.395884 -0.348267 0.324172 -0.157572 -0.194559 -0.222631 -0.622379 0.354949 0.254372 0.303683 0.237094 0.255433 0.260006 0.278039 0.260003 0.00000 2.32676294e-01 -6.26998001e-01 9.02667644e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5914 -1.5937 0.0002 1.6999 -88.7583 -95.5166 -92.4712 -1.6330 0.0006 0.0012 3.4904 -3.2679 -0.2225 -1.6330 0.0006 0.0012 129.2671 -60.6047 0.0072 4.4948 -91.0552 0.0056 55.4307 -16.4164 0.0063 0.0071 -4973.6406 -1184.6415 -106.5986 168.9504 0.1236 276.2645 0.0174 0.1020 0.0119 -1098.7604 -880.4660 -224.8723 0.0307 0.0456 101.6385 0 -636.9073971 8.274E-9 7.327E-5 2.5950179,-2.4296044,-0.1654135,-1.2140765,0.000416,0.0009119 C01 [X(C8H8Br1N3O2)] 0.2326763 -0.626998 0.0000903 @ 0.000042085 -0.000041199 0.000000010 0.000068371 0.000202712 0.000017712 -0.000036200 -0.000055385 0.000001473 -0.000087535 0.000096032 0.000011663 0.000202185 0.000080027 0.000011683 0.000039729 0.000013443 -0.000001106 0.000047468 -0.000052104 0.000003135 0.000012391 -0.000100818 0.000000262 -0.000025142 -0.000044291 0.000000280 -0.000275555 -0.000299965 -0.000045361 -0.000069663 0.000126504 -0.000000646 0.000001550 0.000069207 -0.000000457 0.000031559 -0.000078317 0.000000040 0.000036932 0.000075187 0.000001758 0.000041437 0.000023676 0.000000068 -0.000006773 0.000036449 0.000000172 0.000019795 -0.000007434 -0.000000038 -0.000004135 -0.000014855 0.000000032 -0.000016646 -0.000008156 0.000000082 0.000003064 0.000014752 0.000000119 -0.000029133 -0.000050636 -0.000000641 0.000004218 0.000015171 -0.000000240 250.00849999999986 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22BrO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000146701 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.00849999999986 0 1 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22BrO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19985.inp" -scrdir="/scratch/" chk=000146701-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000296 0.000072 0.006489 0.002039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.280881e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.2473184266 157 363 157 50 50 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 22 22 22 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 0 250.00849999999986 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22BrO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261241 0.000000 8.397624 4.599128 0.000000 5.320041 2.369272 3.897646 0.000000 7.599700 2.353764 2.248376 2.359694 0.000000 7.287721 3.585198 1.277142 2.620993 1.396063 0.000000 4.246141 3.017759 5.289095 1.421227 3.738880 4.013370 0.000000 2.911809 4.413333 5.853358 2.418321 4.741964 4.637727 1.422235 0.000000 4.781443 2.943895 6.349115 2.500821 4.474935 5.083865 1.419772 2.462780 0.000000 6.651271 1.258810 3.572769 1.378811 1.459794 2.435904 2.510923 3.739510 3.041695 0.000000 1.964646 5.396493 7.258333 3.708487 6.065609 6.038388 2.436638 1.405116 2.816830 4.937379 0.000000 4.240016 4.306221 7.661573 3.766484 5.867919 6.386202 2.439354 2.818754 1.410322 4.446729 2.419335 0.000000 2.925271 5.386850 8.082180 4.264290 6.569729 6.816616 2.844830 2.462984 2.467466 5.254682 1.409718 1.414062 0.000000 9.035206 2.846376 2.705932 3.735898 1.471741 2.508681 5.037405 6.150627 5.535904 2.550664 7.431827 6.945864 7.805229 0.000000 5.284899 3.219826 3.301756 1.029131 2.397279 2.070602 2.111164 2.567300 3.406063 2.033271 3.967992 4.550399 4.801998 3.868747 0.000000 3.003480 4.919586 5.398811 2.634293 4.713548 4.287567 2.192159 1.095117 3.457981 4.011148 2.175146 3.913843 3.451011 6.179250 2.331559 0.000000 5.872480 2.233091 6.302082 2.754430 4.213099 5.093505 2.178896 3.449722 1.091065 2.761833 3.907886 2.183764 3.457407 5.033642 3.771564 4.358603 0.000000 5.093811 4.740932 8.514197 4.660183 6.585632 7.250351 3.430029 3.913808 2.166613 5.130039 3.412184 1.095055 2.168540 7.522740 5.520969 5.008892 2.507844 0.000000 3.033683 6.401899 9.163199 5.356915 7.660171 7.901048 3.937687 3.451839 3.458904 6.332946 2.183035 2.189248 1.092860 8.881964 5.873856 4.350634 4.363365 2.511261 0.000000 9.561466 3.605993 2.701884 4.355724 2.118719 2.814968 5.674434 6.720252 6.224395 3.273018 8.020925 7.622765 8.444960 1.103504 4.376231 6.673860 5.747875 8.212010 9.521358 0.000000 9.213195 2.334844 3.773203 3.917420 2.085434 3.383338 5.037151 6.301466 5.248482 2.561963 7.473732 6.631371 7.647214 1.098617 4.314715 6.515550 4.561209 7.066363 8.690049 1.811080 0.000000 9.561719 3.606071 2.701952 4.355817 2.118717 2.814984 5.674604 6.720453 6.224577 3.273009 8.021161 7.622985 8.445205 1.103503 4.376303 6.674044 5.748020 8.212231 9.521620 1.787513 1.811076 0.000000 C8H8BrN3O2 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 0 250.00849999999986 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22BrO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0905872 0.1893842 0.1615291 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= 25279 LenC2= 4531 LenP2D= 15490. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 7.64D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -636.564042678540 -636.589009950897 -0.024967272357 -636.652255928064 -0.063245977167 -635.949523310685 0.702732617378 -636.859302607347 -0.909779296661 -636.886199157173 -0.026896549826 -636.902051668833 -0.015852511660 -636.906584085032 -0.004532416199 -636.907368458229 -0.000784373197 -636.907391079006 -0.000022620777 -636.907393026466 -0.000001947459 -636.907393273803 -0.000000247338 -636.907393348897 -0.000000075094 -636.907393353671 -0.000000004774 -636.907393354844 -0.000000001173 -636.907393355068 -0.000000000224 -636.907393355132 -0.000000000064 -636.907393355129 0.000000000003 -636.907393355 18 6.252046330406e+02 -3.075690859620e+03 1.016331514797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990164. IVT= 94681 IEndB= 94681 NGot= 402653184 MDV= 325635098 LenX= 325635098 LenY= 325610008 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652803 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78902294. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 7.75D-15 1.45D-09 XBig12= 4.56D+02 1.29D+01. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.75D-15 1.45D-09 XBig12= 3.33D+02 6.00D+00. 66 vectors produced by pass 2 Test12= 7.75D-15 1.45D-09 XBig12= 1.19D+00 1.62D-01. 66 vectors produced by pass 3 Test12= 7.75D-15 1.45D-09 XBig12= 1.06D-03 3.38D-03. 58 vectors produced by pass 4 Test12= 7.75D-15 1.45D-09 XBig12= 2.04D-07 6.21D-05. 12 vectors produced by pass 5 Test12= 7.75D-15 1.45D-09 XBig12= 1.11D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 7.75D-15 1.45D-09 XBig12= 1.40D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.20D-15 Solved reduced A of dimension 338 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.183 -2.614 151.466 0.007 -0.004 53.303 360.060 -4.671 362.872 0.011 -0.012 78.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT842.800S 2017-07-20T15:53:09.000+02:00 -18.81713 -18.77903 -14.14625 -14.10500 -14.07018 -10.07060 -9.98326 -9.97643 -9.95375 -9.93615 -9.92975 -9.92864 -9.92184 -1.08163 -1.00536 -0.91368 -0.88871 -0.80911 -0.75805 -0.71887 -0.70442 -0.68478 -0.64782 -0.59012 -0.58223 -0.53125 -0.51558 -0.48948 -0.47227 -0.46933 -0.45560 -0.43076 -0.40908 -0.40901 -0.40403 -0.38949 -0.38938 -0.38160 -0.36573 -0.36206 -0.34744 -0.33024 -0.31156 -0.27763 -0.27104 -0.26262 -0.25889 -0.23467 -0.22151 -0.21939 -0.13730 -0.06578 -0.06060 -0.05591 -0.01377 0.03516 0.04718 0.04913 0.05663 0.06546 0.08284 0.08567 0.09084 0.10274 0.11565 0.13306 0.13882 0.14961 0.15665 0.16490 0.18122 0.19369 0.19453 0.20316 0.20531 0.24501 0.25072 0.25921 0.26076 0.26935 0.28794 0.29643 0.30402 0.31488 0.32060 0.33871 0.34801 0.34849 0.35229 0.36551 0.38070 0.38255 0.39327 0.40165 0.40557 0.41453 0.42777 0.43369 0.43758 0.44799 0.46649 0.47596 0.47940 0.51370 0.52920 0.55931 0.56865 0.58412 0.59360 0.59665 0.61098 0.62653 0.63311 0.67156 0.68254 0.71884 0.72261 0.76040 0.79265 0.81024 0.86095 0.86246 0.88043 0.91171 0.93779 0.94454 0.95976 0.99680 1.01263 1.02443 1.04454 1.07455 1.13151 1.14766 1.16322 1.19509 1.28145 1.32519 1.34873 1.40304 1.45442 1.65815 1.67373 7.50206 22.25624 22.35756 22.51324 22.52296 22.53834 22.62026 22.66285 22.75073 31.27977 31.42346 31.48237 41.47742 41.51234 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 Br O O N N N C C C C C C C C H H H H H H H H 0.011901 -0.256641 -0.232114 -0.477728 -0.167850 0.036960 0.499206 -0.395902 -0.348400 0.324160 -0.157551 -0.194648 -0.222560 -0.622420 0.354955 0.254352 0.303670 0.237124 0.255408 0.260022 0.278038 0.260020 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 Br O O N N N C C C C C C C C 0.011901 -0.256641 -0.232114 -0.122774 -0.167850 0.036960 0.499206 -0.141550 -0.044731 0.324160 -0.157551 0.042476 0.032847 0.175660 0.00000 3.59488555e-01 5.63994786e-01 -9.07361267e-05 2.19182572e+02 -2.61368829e+00 1.51465579e+02 6.50723528e-03 -4.10679274e-03 5.33029633e+01 -6.8363 -5.0556 0.0005 0.0007 0.0009 3.4563 36.3652 59.1428 72.8374 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 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 36.3092 59.1378 72.8373 101.2151 139.2088 165.8953 172.7038 192.6777 212.6551 267.5674 290.6442 315.9760 357.9513 383.1901 392.0186 437.9410 487.2128 561.7784 600.3269 654.8640 685.4934 693.3256 763.3281 791.6227 794.3736 842.2963 853.6580 879.3140 916.7189 923.6578 977.2171 991.9340 1065.9317 1094.1179 1103.3016 1116.9286 1182.8980 1184.8468 1245.0242 1278.1930 1308.7713 1369.1285 1376.3673 1410.8511 1417.4934 1463.3677 1470.6503 1471.5917 1526.4264 1582.1766 1606.8066 1660.0841 3007.3264 3092.7641 3148.3471 3149.3819 3150.5687 3180.3205 3198.9902 3428.2043 6.5047 4.5029 10.9635 5.3468 1.1120 5.2398 9.2689 5.0416 8.7558 5.0554 7.0190 3.7289 5.8982 7.3263 6.1764 3.0787 10.8592 4.9935 7.0343 7.4415 2.6987 4.5661 5.4877 1.2527 1.3080 6.1304 6.3148 1.5297 1.3785 3.2274 5.9406 1.3214 2.5891 2.4369 1.8387 1.3275 1.0960 2.4648 1.8488 4.2299 1.4592 8.3226 6.5411 2.3025 1.3867 1.0426 1.2454 1.9340 2.2530 4.5190 6.1611 8.7675 1.0337 1.1010 1.0909 1.0908 1.1009 1.0953 1.0956 1.0765 0.0051 0.0093 0.0343 0.0323 0.0127 0.0850 0.1629 0.1103 0.2333 0.2132 0.3493 0.2194 0.4453 0.6338 0.5592 0.3479 1.5188 0.9285 1.4936 1.8802 0.7472 1.2932 1.8839 0.4625 0.4863 2.5625 2.7113 0.6969 0.6825 1.6223 3.3424 0.7660 1.7333 1.7188 1.3187 0.9757 0.9036 2.0387 1.6884 4.0716 1.4727 9.1917 7.3007 2.7003 1.6416 1.3154 1.5869 2.4677 3.0929 6.6650 9.3721 14.2359 5.5082 6.2050 6.3707 6.3746 6.4386 6.5270 6.6061 7.4542 0.0098 0.3375 0.0565 10.4515 0.8450 2.1964 2.7059 0.4133 13.4970 0.9670 10.6180 6.2212 14.3467 8.0401 1.8221 8.4456 0.9977 0.3775 26.9624 30.1214 26.1573 2.1179 43.3596 111.4901 4.6501 66.4747 40.8514 58.6327 6.2035 261.1015 13.6708 2.8269 32.5736 109.7368 7.3305 0.4920 1.2871 18.9085 10.7449 30.1392 10.5218 184.7752 28.3409 31.3776 99.6937 23.0274 44.9133 73.4251 483.1081 247.6965 79.4713 225.5916 13.0804 11.5056 9.9141 2.8509 0.3639 3.4356 5.0257 73.8330 35 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.27 0.00 0.00 -0.24 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.19 0.00 0.00 0.10 0.00 0.00 -0.06 0.00 0.00 -0.23 0.00 0.00 -0.17 0.00 0.00 0.27 0.00 0.00 -0.16 0.00 0.00 0.07 0.00 0.00 -0.22 0.00 0.00 -0.32 0.00 0.00 -0.20 -0.09 -0.14 0.27 0.00 0.00 0.43 0.09 0.14 0.27 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 0.24 0.00 0.00 -0.31 0.00 0.00 -0.32 0.00 0.00 -0.02 0.00 0.00 0.28 0.00 0.00 0.31 -0.16 0.03 0.35 0.00 0.00 0.19 0.16 -0.03 0.35 -0.16 0.11 0.00 -0.12 -0.09 0.00 0.41 0.15 0.00 0.02 -0.19 0.00 0.09 0.03 0.00 0.29 -0.01 0.00 0.01 -0.19 0.00 -0.04 -0.14 0.00 0.07 -0.18 0.00 -0.01 -0.11 0.00 -0.01 -0.06 0.00 0.10 -0.11 0.00 0.06 -0.05 0.00 0.03 0.23 0.00 0.05 -0.19 0.00 -0.10 -0.15 0.00 0.09 -0.22 0.00 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