Gaussian 09 GINC-KIMIK2065 CBGUSER 000116366 EM64L-G09RevD.01 28-Aug-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 435.8272999999998 0 1 AuxInfo=1/0/N:14,17,18,8,15,16,12,11,13,9,10,2,1,3,6,7,4,5/E:(2,3)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27BrBrBrOOO1O1C3C3C3C3C3C3CC3C3CCHHHHHHHHH/rB:;;;;;;;s4;s5;s1s8s10;s2s8s9;s3s9s10;s8;s4s6;s5s7;s15;s16;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6180.inp" -scrdir="/scratch/" chk=000116366.chk nprocshared=4 mem=3GB #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 000116366 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 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 14 14 14 15 16 17 17 17 18 18 18 11 12 13 9 15 10 16 15 16 11 12 14 12 13 11 13 19 20 21 17 18 22 23 24 25 26 27 1.9058 1.9063 1.9039 1.366 1.4025 1.3661 1.4026 1.2239 1.2239 1.3949 1.3949 1.4992 1.3949 1.3949 1.3949 1.3948 1.0931 1.0932 1.095 1.4999 1.4998 1.0927 1.0937 1.0927 1.0927 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 10 11 11 12 4 4 12 5 5 11 1 1 8 2 2 8 3 3 9 8 8 8 19 19 20 4 4 6 5 5 7 15 15 15 22 22 23 16 16 16 25 25 26 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 12 14 14 12 13 13 11 13 13 8 10 10 8 9 9 9 10 10 19 20 21 20 21 21 6 17 17 7 18 18 22 23 24 23 24 24 25 26 27 26 27 27 113.9311 113.9353 120.0031 119.9832 120.0138 120.0688 119.9277 120.0035 120.0708 119.9296 119.9996 120.5041 119.4975 119.9985 120.4568 119.5488 119.9944 120.0024 119.9966 120.001 113.2062 113.1745 110.0483 102.6029 108.733 108.7388 125.9463 109.8468 124.2068 125.9346 109.8468 124.2185 109.728 109.3702 109.7313 108.6685 110.6781 108.635 109.7285 109.3694 109.7282 108.6308 110.6779 108.6764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 16 16 10 10 12 12 14 14 11 11 14 14 11 11 11 12 12 12 4 4 13 13 4 4 12 12 5 5 13 13 5 5 11 11 4 4 4 6 6 6 5 5 5 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 9 9 15 15 10 10 16 16 11 11 11 11 12 12 12 12 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 12 13 6 17 11 13 7 18 1 10 1 10 2 9 2 9 19 20 21 19 20 21 2 8 2 8 3 10 3 10 1 8 1 8 3 9 3 9 22 23 24 22 23 24 25 26 27 25 26 27 -90.0008 90.0156 -0.1178 179.9936 90.0038 -89.9943 -0.1185 179.9983 179.9988 0.0034 0.0245 -179.971 179.9978 0.0058 -0.0279 179.9801 31.8082 148.0247 -90.0908 -148.1661 -31.9496 89.9349 0.014 -179.9939 179.9975 -0.0104 0.0164 179.9894 -179.9672 0.0058 -0.0016 179.9939 179.9966 -0.0079 -0.0255 -179.9985 179.9764 0.0034 61.202 -179.6853 -60.6114 -118.689 0.4237 119.4976 -60.6225 -179.689 61.189 119.4919 0.4254 -118.6966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 7626 NPrTT= 37761 LenC2= 7014 LenP2D= 23079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 2.00D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00643 0.00768 0.00777 0.00965 0.01585 0.01614 0.01658 0.01805 0.02141 0.02147 0.02157 0.02157 0.02160 0.02169 0.02184 0.02248 0.02471 0.04219 0.06583 0.07305 0.07340 0.07402 0.07428 0.07531 0.14702 0.15565 0.16000 0.16000 0.16000 0.16000 0.16009 0.16062 0.16632 0.16953 0.17958 0.18220 0.18500 0.23400 0.24915 0.24974 0.24986 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25003 0.25158 0.27463 0.28559 0.31777 0.32391 0.32505 0.33879 0.34310 0.34391 0.34449 0.34452 0.34498 0.34499 0.34523 0.34800 0.35151 0.42626 0.43415 0.45206 0.46482 0.46489 0.47669 0.48942 0.51749 0.53000 0.90381 0.93670 RFO step: Lambda=-5.96714986D-07. 1 2 3 0.00165009 0.00000273 0.00000000 0.00000223 0.00000196 0.00000196 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.69151 3.69145 3.65928 2.66552 2.72731 2.66552 2.72731 2.33885 2.33885 2.68655 2.68656 2.85839 2.67284 2.66671 2.67289 2.66670 2.07996 2.08001 2.09208 2.84583 2.84583 2.08554 2.07673 2.08572 2.08542 2.07673 2.08585 2.06975 2.06975 2.02716 2.12814 2.12785 2.10421 2.08890 2.08748 2.10425 2.08884 2.08750 2.10221 2.04331 2.13759 2.10209 2.04339 2.13763 2.09710 2.09708 2.08900 1.94218 1.94205 1.92660 1.89992 1.87535 1.87522 2.13763 1.89584 2.24971 2.13763 1.89585 2.24970 1.91861 1.91559 1.91618 1.92040 1.87235 1.92033 1.91903 1.91559 1.91573 1.92089 1.87234 1.91986 -1.58617 1.63305 -0.00058 3.13827 1.58523 -1.63401 0.00098 -3.13711 -3.12587 0.00199 0.00761 3.13547 3.12581 -0.00200 -0.00767 -3.13548 0.51185 2.63400 -1.56879 -2.63832 -0.51617 1.56422 0.09107 -3.06386 -3.12809 0.00016 -0.07546 3.06650 -3.14017 0.00179 -0.09103 3.06386 3.12815 -0.00015 0.07547 -3.06649 3.14016 -0.00179 1.02455 3.13908 -1.03122 -2.12001 -0.00548 2.10740 -1.01618 -3.13158 1.03957 2.12921 0.01381 -2.09822 -0.00002 -0.00002 0.00006 0.00001 0.00018 0.00001 0.00018 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00019 -0.00002 0.00019 -0.00002 0.00005 0.00005 -0.00002 0.00006 0.00006 -0.00002 0.00005 0.00000 -0.00001 0.00005 0.00000 0.00011 0.00011 0.00007 -0.00003 -0.00004 0.00010 -0.00007 -0.00004 0.00010 -0.00007 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00004 -0.00004 -0.00004 -0.00004 0.00009 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00011 -0.00011 0.00005 -0.00030 0.00083 -0.00030 0.00083 -0.00033 -0.00033 -0.00006 -0.00006 -0.00010 0.00002 0.00008 0.00003 0.00008 0.00003 0.00004 -0.00008 -0.00007 -0.00007 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00049 -0.00049 0.00026 -0.00012 -0.00013 0.00017 -0.00005 -0.00008 0.00018 -0.00006 -0.00008 -0.00005 0.00018 -0.00012 -0.00006 0.00018 -0.00012 -0.00007 -0.00007 0.00014 0.00021 0.00020 0.00009 -0.00080 0.00015 0.00014 0.00006 -0.00022 0.00019 0.00006 -0.00022 0.00018 0.00010 -0.00005 0.00000 -0.00015 0.00035 -0.00025 0.00009 -0.00005 0.00001 -0.00018 0.00035 -0.00022 0.00118 0.00069 -0.00043 -0.00024 -0.00127 -0.00078 0.00038 0.00022 -0.00041 -0.00001 -0.00041 -0.00001 0.00039 0.00000 0.00039 0.00001 0.00030 -0.00045 -0.00008 0.00030 -0.00045 -0.00008 -0.00099 -0.00062 -0.00050 -0.00013 0.00097 0.00075 0.00047 0.00025 0.00100 0.00062 0.00052 0.00013 -0.00097 -0.00075 -0.00048 -0.00025 -0.00077 -0.00092 -0.00126 -0.00057 -0.00072 -0.00106 0.00046 0.00065 0.00095 0.00029 0.00049 0.00078 -0.00008 -0.00008 0.00029 0.00007 0.00050 0.00007 0.00051 0.00002 0.00002 0.00008 0.00008 0.00013 0.00034 -0.00009 0.00035 -0.00009 0.00013 0.00014 -0.00004 0.00015 0.00015 -0.00007 0.00020 0.00001 -0.00006 0.00021 -0.00001 0.00045 0.00045 0.00011 -0.00004 -0.00006 0.00033 -0.00018 -0.00017 0.00035 -0.00020 -0.00017 0.00015 -0.00008 -0.00006 0.00014 -0.00008 -0.00005 -0.00017 -0.00017 0.00034 -0.00006 -0.00006 0.00000 0.00011 0.00002 0.00000 -0.00029 -0.00008 0.00037 -0.00029 -0.00008 0.00037 0.00009 -0.00005 -0.00014 0.00016 0.00003 -0.00008 0.00007 -0.00006 -0.00012 0.00012 0.00003 -0.00004 0.00169 0.00202 -0.00062 -0.00125 -0.00182 -0.00216 0.00106 0.00063 -0.00070 -0.00007 -0.00046 0.00017 0.00066 0.00006 0.00041 -0.00018 -0.00043 -0.00037 -0.00041 -0.00017 -0.00011 -0.00015 -0.00020 0.00038 -0.00053 0.00004 -0.00073 -0.00045 -0.00042 -0.00015 0.00025 -0.00037 0.00058 -0.00003 0.00073 0.00045 0.00042 0.00014 -0.00202 -0.00179 -0.00202 -0.00270 -0.00248 -0.00270 0.00192 0.00176 0.00193 0.00146 0.00130 0.00146 -0.00019 -0.00019 0.00034 -0.00023 0.00133 -0.00023 0.00133 -0.00031 -0.00031 0.00002 0.00002 0.00002 0.00036 -0.00001 0.00037 0.00000 0.00017 0.00017 -0.00011 0.00007 0.00007 -0.00011 0.00019 -0.00001 -0.00009 0.00019 -0.00003 -0.00004 -0.00004 0.00037 -0.00017 -0.00020 0.00050 -0.00023 -0.00026 0.00052 -0.00027 -0.00025 0.00009 0.00009 -0.00018 0.00008 0.00009 -0.00016 -0.00024 -0.00024 0.00048 0.00015 0.00014 0.00009 -0.00069 0.00016 0.00014 -0.00023 -0.00031 0.00055 -0.00023 -0.00031 0.00054 0.00019 -0.00010 -0.00015 0.00002 0.00038 -0.00033 0.00016 -0.00010 -0.00011 -0.00006 0.00038 -0.00026 0.00287 0.00271 -0.00104 -0.00149 -0.00309 -0.00294 0.00144 0.00086 -0.00111 -0.00008 -0.00086 0.00017 0.00105 0.00007 0.00080 -0.00018 -0.00013 -0.00081 -0.00049 0.00013 -0.00055 -0.00023 -0.00119 -0.00024 -0.00103 -0.00008 0.00024 0.00029 0.00005 0.00010 0.00125 0.00025 0.00110 0.00010 -0.00024 -0.00030 -0.00006 -0.00011 -0.00279 -0.00271 -0.00327 -0.00327 -0.00320 -0.00376 0.00238 0.00241 0.00287 0.00175 0.00179 0.00225 3.69132 3.69127 3.65962 2.66529 2.72864 2.66529 2.72865 2.33853 2.33853 2.68657 2.68658 2.85842 2.67321 2.66670 2.67326 2.66669 2.08012 2.08019 2.09197 2.84590 2.84590 2.08543 2.07692 2.08571 2.08533 2.07692 2.08582 2.06971 2.06971 2.02753 2.12798 2.12765 2.10471 2.08867 2.08722 2.10477 2.08857 2.08726 2.10230 2.04340 2.13741 2.10217 2.04348 2.13747 2.09687 2.09684 2.08948 1.94233 1.94219 1.92668 1.89923 1.87552 1.87537 2.13740 1.89553 2.25025 2.13740 1.89553 2.25025 1.91879 1.91549 1.91603 1.92042 1.87273 1.92000 1.91919 1.91549 1.91562 1.92083 1.87273 1.91960 -1.58331 1.63576 -0.00162 3.13678 1.58214 -1.63695 0.00242 -3.13625 -3.12698 0.00191 0.00674 3.13564 3.12686 -0.00193 -0.00687 -3.13566 0.51172 2.63318 -1.56928 -2.63819 -0.51673 1.56399 0.08988 -3.06410 -3.12912 0.00008 -0.07522 3.06679 -3.14012 0.00189 -0.08978 3.06411 3.12925 -0.00004 0.07522 -3.06679 3.14010 -0.00191 1.02177 3.13637 -1.03449 -2.12328 -0.00868 2.10364 -1.01380 -3.12917 1.04245 2.13096 0.01560 -2.09597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000047 0.004742 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.155027e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 14 14 14 15 16 17 17 17 18 18 18 11 12 13 9 15 10 16 15 16 11 12 14 12 13 11 13 19 20 21 17 18 22 23 24 25 26 27 1.9535 1.9534 1.9364 1.4105 1.4432 1.4105 1.4432 1.2377 1.2377 1.4217 1.4217 1.5126 1.4144 1.4112 1.4144 1.4112 1.1007 1.1007 1.1071 1.5059 1.5059 1.1036 1.099 1.1037 1.1036 1.099 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 10 11 11 12 4 4 12 5 5 11 1 1 8 2 2 8 3 3 9 8 8 8 19 19 20 4 4 6 5 5 7 15 15 15 22 22 23 16 16 16 25 25 26 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 12 14 14 12 13 13 11 13 13 8 10 10 8 9 9 9 10 10 19 20 21 20 21 21 6 17 17 7 18 18 22 23 24 23 24 24 25 26 27 26 27 27 118.588 118.588 116.148 121.9335 121.9168 120.5624 119.6853 119.6036 120.5647 119.6815 119.6052 120.4476 117.0731 122.4749 120.4408 117.0775 122.4773 120.1552 120.154 119.6908 111.2787 111.2715 110.3859 108.8574 107.4499 107.4424 122.4774 108.6237 128.8987 122.4773 108.6239 128.8984 109.9281 109.755 109.7888 110.0309 107.2775 110.0266 109.9523 109.7551 109.7634 110.0588 107.2773 109.9999 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 15 15 9 9 16 16 10 10 12 12 14 14 11 11 14 14 11 11 11 12 12 12 4 4 13 13 4 4 12 12 5 5 13 13 5 5 11 11 4 4 4 6 6 6 5 5 5 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 9 9 15 15 10 10 16 16 11 11 11 11 12 12 12 12 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 12 13 6 17 11 13 7 18 1 10 1 10 2 9 2 9 19 20 21 19 20 21 2 8 2 8 3 10 3 10 1 8 1 8 3 9 3 9 22 23 24 22 23 24 25 26 27 25 26 -90.881 93.567 -0.0333 179.8097 90.8269 -93.6218 0.0562 -179.7429 -179.0993 0.1141 0.436 179.6493 179.0959 -0.1145 -0.4394 -179.6499 29.3268 150.9169 -89.8851 -151.1647 -29.5746 89.6233 5.2182 -175.5463 -179.2261 0.0094 -4.3235 175.6975 -179.9186 0.1024 -5.2154 175.5462 179.2299 -0.0084 4.3238 -175.6971 179.9181 -0.1028 58.7027 179.8562 -59.0846 -121.4675 -0.314 120.7453 -58.2229 -179.4266 59.5632 121.9948 0.7912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.8272999999998 AuxInfo=1/0/N:14,17,18,8,15,16,12,11,13,9,10,2,1,3,6,7,4,5/E:(2,3)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27BrBrBrOOO1O1C3C3C3C3C3C3CC3C3CCHHHHHHHHH/rB:;;;;;;;s4;s5;s1s8s10;s2s8s9;s3s9s10;s8;s4s6;s5s7;s15;s16;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.733200 0.000000 5.706843 5.708208 0.000000 6.061423 3.056695 3.063897 0.000000 3.055219 6.062061 3.063709 4.780200 0.000000 6.455543 3.838433 3.842042 2.340952 5.286759 0.000000 3.834543 6.456047 3.844445 5.288215 2.340953 4.702201 0.000000 2.876913 2.876647 4.693628 3.663667 3.663837 4.312128 4.311164 0.000000 4.695459 2.863938 2.868209 1.365977 3.662639 2.687398 4.311165 2.415900 0.000000 2.862867 4.696008 2.868036 3.662522 1.366063 4.310267 2.687443 2.415994 2.415900 0.000000 1.905840 4.181424 4.174763 4.155638 2.391973 4.730157 3.318105 1.394857 2.789662 1.394915 0.000000 4.181459 1.906270 4.174879 2.391830 4.155837 3.319444 4.730239 1.394857 1.394863 2.789775 2.416000 0.000000 4.171698 4.172708 1.903947 2.390135 2.390135 3.317000 3.318172 2.789681 1.394870 1.394757 2.415922 2.416022 0.000000 3.130365 3.130097 6.192787 4.898718 4.898470 5.395254 5.393286 1.499159 3.789231 3.789057 2.506622 2.507007 4.288840 0.000000 6.753201 3.544250 3.552193 1.402451 5.433796 1.223910 5.349487 4.396144 2.320977 4.394910 4.895442 3.168140 3.166452 5.545934 0.000000 3.543089 6.753929 3.551832 5.433744 1.402580 5.347631 1.223916 4.396479 4.395000 2.321213 3.168453 4.895743 3.166435 5.545876 5.765200 0.000000 8.211034 4.419588 4.428549 2.375935 6.751521 2.410786 6.716569 5.775488 3.626638 5.773811 6.330738 4.460217 4.458099 6.858278 1.499944 7.100450 0.000000 4.418327 8.211607 4.428042 6.751319 2.375912 6.714272 2.410781 5.775687 5.773760 3.626699 4.460417 6.330879 4.457940 6.858039 7.100331 1.499791 8.354600 0.000000 2.680078 4.119454 6.698903 5.740622 4.978904 6.360840 5.692692 2.175756 4.550613 4.072003 2.703146 3.381492 4.825068 1.093134 6.493031 5.684569 7.821814 6.849180 0.000000 4.118810 2.680776 6.698783 4.979625 5.739714 5.696395 6.359411 2.175410 4.072364 4.549920 3.380502 2.703784 4.824899 1.093181 5.685631 6.492734 6.850437 7.821118 1.706301 0.000000 3.456906 3.454307 6.648641 5.329429 5.330408 5.355725 5.354707 2.138249 4.272238 4.272869 3.022428 3.021709 4.776547 1.095031 5.721788 5.723084 7.056734 7.058091 1.778453 1.778557 0.000000 8.529809 5.172098 4.067330 2.643790 6.735079 3.101554 6.883690 6.259047 3.925051 5.899040 6.646908 4.978770 4.517937 7.462796 2.133166 7.129341 1.092724 8.261689 8.355933 7.491716 7.761278 0.000000 8.834677 5.080343 5.095424 3.316162 7.386836 2.550832 7.027069 6.458084 4.437748 6.458561 7.003491 5.198986 5.199614 7.485128 2.129358 7.555058 1.093685 8.794330 8.489231 7.518209 7.542155 1.776310 0.000000 8.532613 4.058650 5.175633 2.639219 7.344564 3.105740 7.474394 5.900231 3.921703 6.254731 6.645554 4.518946 4.972977 6.831230 2.133218 7.823510 1.092737 9.126698 7.809093 6.649410 7.075124 1.797612 1.775948 0.000000 5.165460 8.528629 4.067231 6.734483 2.639210 6.883795 3.105668 6.255928 5.897601 3.921773 4.975007 6.644780 4.516166 7.458862 7.130866 2.133058 8.263724 1.092749 7.485917 8.351199 7.759880 8.028907 8.738900 9.062807 0.000000 5.085591 8.835216 5.088515 7.382914 3.316149 7.020828 2.550870 6.460413 6.456344 4.437825 5.201820 7.003629 5.196799 7.488716 7.550570 2.129200 8.788881 1.093667 7.521705 8.492082 7.547833 8.729255 9.108306 9.624315 1.775895 0.000000 4.056959 8.534882 5.180393 7.348009 2.643632 7.473079 3.101575 5.901776 6.257925 3.924983 4.520710 6.647880 4.976702 6.831172 7.825627 2.133033 9.129509 1.092720 6.648397 7.809022 7.075376 9.065386 9.631024 9.830305 1.797616 1.776379 0.000000 0.2508847 0.1897856 0.1178017 -10.04798 -10.00129 -10.00127 -9.98499 -9.98235 -9.98231 -9.95516 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21373 0.79822 1.03403 1.27351 1.35498 0.24040 0.42374 0.52153 0.01555 0.02746 0.01956 1.21374 0.79817 1.03440 1.27308 1.35493 0.24076 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AuxInfo=1/0/N:14,17,18,8,15,16,12,11,13,9,10,2,1,3,6,7,4,5/E:(2,3)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27BrBrBrOOO1O1C3C3C3C3C3C3CC3C3CCHHHHHHHHH/rB:;;;;;;;s4;s5;s1s8s10;s2s8s9;s3s9s10;s8;s4s6;s5s7;s15;s16;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.874362 0.000000 5.769132 5.769201 0.000000 6.169449 3.068916 3.116847 0.000000 3.068885 6.169386 3.116720 4.876030 0.000000 6.789224 3.823407 3.963455 2.352239 5.626577 0.000000 3.822076 6.789154 3.964684 5.627376 2.352239 5.358835 0.000000 2.941391 2.941272 4.811442 3.768186 3.768200 4.573233 4.572749 0.000000 4.761066 2.886488 2.913151 1.410533 3.726777 2.789553 4.567425 2.486193 0.000000 2.886466 4.760999 2.913129 3.726806 1.410535 4.566952 2.789554 2.486180 2.440381 0.000000 1.953462 4.241662 4.235165 4.217377 2.453423 4.996273 3.468208 1.421660 2.808893 1.414431 0.000000 4.241753 1.953433 4.235148 2.453374 4.217336 3.468804 4.996240 1.421665 1.414408 2.808850 2.413220 0.000000 4.219321 4.219319 1.936408 2.439775 2.439724 3.497125 3.497731 2.875035 1.411161 1.411156 2.442148 2.442114 0.000000 3.236522 3.235926 6.324025 5.017453 5.017713 5.664196 5.663628 1.512595 3.875755 3.875893 2.565911 2.565709 4.387617 0.000000 7.028037 3.566219 3.675701 1.443231 5.703067 1.237665 5.915562 4.633282 2.453719 4.610495 5.114447 3.330313 3.337995 5.789355 0.000000 3.565254 7.027973 3.676504 5.703581 1.443232 5.915135 1.237664 4.632978 4.610787 2.453722 3.329926 5.114410 3.338388 5.789122 6.243807 0.000000 8.436723 4.431797 4.533183 2.395613 6.965447 2.478002 7.291280 5.964569 3.723044 5.938960 6.497354 4.587314 4.585577 7.060631 1.505947 7.553238 0.000000 4.430094 8.436674 4.534665 6.966346 2.395621 7.291120 2.478000 5.964048 5.939459 3.723051 4.586679 6.497313 4.586215 7.060037 7.553605 1.505950 8.774502 0.000000 2.744451 4.249490 6.803001 5.846676 5.044387 6.626223 5.856044 2.169741 4.622999 4.122950 2.728877 3.430968 4.897310 1.100665 6.726913 5.835719 8.005641 6.953529 0.000000 4.248611 2.745906 6.802719 5.044751 5.845804 5.859018 6.626099 2.169675 4.123169 4.622385 3.430303 2.729413 4.897059 1.100695 5.837675 6.726262 6.955850 8.004234 1.790569 0.000000 3.565119 3.560526 6.785960 5.470831 5.473240 5.659665 5.661304 2.163383 4.364921 4.366399 3.090492 3.088428 4.881551 1.107083 6.000769 6.003018 7.324053 7.326292 1.779860 1.779798 0.000000 8.682127 5.165573 4.149043 2.638628 6.883502 3.181115 7.385986 6.394521 3.984194 6.008645 6.752509 5.058780 4.601628 7.608806 2.149141 7.508954 1.103621 8.600585 8.475363 7.548904 7.975067 0.000000 9.162182 5.111117 5.232555 3.352151 7.696219 2.655537 7.733565 6.720180 4.571212 6.702008 7.256569 5.376237 5.381760 7.764659 2.143444 8.127617 1.098960 9.358844 8.753672 7.681909 7.898699 1.804592 0.000000 8.692224 4.059748 5.245517 2.639613 7.483393 3.176121 7.998900 6.029091 3.982473 6.356166 6.745874 4.608579 5.050060 6.977715 2.147444 8.209960 1.103716 9.458506 7.933243 6.702874 7.299840 1.777557 1.804621 0.000000 5.159811 8.680843 4.151700 6.884431 2.635139 7.388008 3.183812 6.391528 6.008378 3.981899 5.055218 6.750904 4.601423 7.605300 7.510751 2.149400 8.602081 1.103555 7.543292 8.470709 7.974868 8.292785 9.215347 9.303690 0.000000 5.113475 9.162077 5.230027 7.694872 3.352138 7.730941 2.655566 6.721011 6.701205 4.571210 5.377245 7.256545 5.380743 7.766428 8.125268 2.143447 9.355508 1.098959 7.682267 8.754640 7.903645 9.209141 9.840907 10.109576 1.804844 0.000000 4.056644 8.693463 5.251173 7.487259 2.643127 7.999767 3.173369 6.029229 6.359131 3.984773 4.608715 6.747357 5.053673 6.976858 8.212483 2.147173 9.461377 1.103783 6.700237 7.931702 7.301090 9.306603 10.114819 10.060088 1.777556 1.804382 0.000000 0.2490933 0.1773087 0.1111517 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7626 NPrTT= 37761 LenC2= 6938 LenP2D= 22724. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 2.43D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -764.280339280751 -764.100696666185 0.179642614567 -764.513468266972 -0.412771600788 -764.567641565547 -0.054173298575 -764.664399450408 -0.096757884861 -764.673479209015 -0.009079758607 -764.673843537469 -0.000364328454 -764.673913017932 -0.000069480463 -764.673915294616 -0.000002276683 -764.673915970522 -0.000000675906 -764.673915994285 -0.000000023763 -764.673915999836 -0.000000005551 -764.673916000638 -0.000000000802 -764.673916000947 -0.000000000309 -764.673916000977 -0.000000000030 -764.673916000972 0.000000000006 -764.673916001 16 7.357685336841e+02 -4.246334419156e+03 1.508706963489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338773. IVT= 142219 IEndB= 142219 NGot= 402653184 MDV= 196435515 LenX= 196435515 LenY= 196394673 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.31750954e-05 1.42205011e-01 -7.81587218e-01 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 35 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015918766 0.003478723 0.001881367 -0.015805550 0.003319883 0.001841935 -0.000011896 -0.013310909 -0.003211618 -0.016991305 -0.008534478 -0.009401144 0.016876500 -0.008640969 -0.009412927 0.020898760 0.007813087 0.019060775 -0.020913194 0.007724718 0.019031938 0.000110114 0.030334254 0.004051936 0.016454108 0.010726525 -0.001854690 -0.016374581 0.010746485 -0.001796133 -0.004403673 -0.003700651 -0.003092916 0.004356872 -0.003521192 -0.003022559 -0.000052308 -0.000157952 -0.003126861 -0.000065890 0.011657514 -0.005258528 -0.034792286 -0.021026101 -0.001004235 0.034827535 -0.020630431 -0.000939756 -0.000717505 -0.001083391 0.003594696 0.000504663 -0.001542688 0.003461975 0.009434763 -0.002037011 0.001799971 -0.009420785 -0.001998030 0.001806295 -0.000019493 0.003153454 0.006593115 -0.001906565 -0.002609343 -0.007844316 -0.000387230 -0.001335262 0.003910701 -0.004740947 0.002424129 -0.006609554 0.001982361 -0.002492614 -0.007890128 0.000446081 -0.001264260 0.003937393 0.004792686 0.002506510 -0.006506729 0.034827535 0.010656821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.692708808353 -764.692749991466 -0.000041183112 -764.692741088083 0.000008903383 -764.692751129267 -0.000010041185 -764.692751370387 -0.000000241120 -764.692751413120 -0.000000042733 -764.692751413994 -0.000000000874 -764.692751414005 -0.000000000011 -764.692751414011 -0.000000000006 -764.692751414033 -0.000000000021 -764.692751414 10 7.347000841436e+02 -4.183598867303e+03 1.478131320762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338773. IVT= 142219 IEndB= 142219 NGot= 402653184 MDV= 196435515 LenX= 196435515 LenY= 196394673 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829142 -18.829140 -18.784476 -18.784474 -10.052964 -10.052963 -10.007337 -10.007333 -9.991131 -9.990063 -9.990050 -9.965273 -9.921533 -9.921533 -9.910651 -1.033455 -1.032519 -0.965545 -0.964027 -0.840170 -0.793512 -0.787033 -0.749281 -0.726309 -0.723583 -0.700480 -0.676807 -0.645274 -0.597117 -0.594302 -0.544771 -0.518265 -0.498873 -0.457188 -0.453041 -0.447688 -0.431918 -0.428443 -0.425756 -0.422932 -0.402534 -0.399511 -0.380826 -0.379037 -0.377802 -0.375990 -0.367819 -0.366727 -0.350076 -0.348143 -0.347705 -0.333284 -0.309012 -0.306873 -0.290112 -0.286025 -0.274088 -0.273868 -0.267532 -0.261015 -0.254108 -0.250721 -0.231482 -0.229893 -0.095686 -0.073734 -0.072715 -0.066190 -0.065505 -0.050087 -0.048681 0.021348 0.021804 0.033044 0.041806 0.046874 0.047921 0.050536 0.053910 0.057863 0.058815 0.070349 0.089363 0.107711 0.119136 0.124647 0.135554 0.141855 0.145319 0.146355 0.154077 0.164978 0.167617 0.174830 0.175621 0.183869 0.192616 0.207589 0.220678 0.228873 0.229958 0.242357 0.243721 0.253279 0.255269 0.260523 0.269153 0.273589 0.280857 0.290455 0.290596 0.313126 0.325089 0.336412 0.350343 0.354186 0.356926 0.365223 0.365513 0.367850 0.378092 0.379836 0.380853 0.398499 0.403722 0.414898 0.417151 0.423007 0.442195 0.443219 0.456725 0.466304 0.470333 0.476110 0.476923 0.501688 0.502991 0.526424 0.536750 0.541601 0.553286 0.587417 0.623236 0.642931 0.647615 0.663933 0.683129 0.714029 0.717628 0.718908 0.729248 0.761936 0.787433 0.832965 0.845494 0.856008 0.872587 0.879032 0.889516 0.918269 0.925677 0.940994 0.950373 0.978914 0.989905 1.027040 1.044852 1.052999 1.058230 1.068981 1.075414 1.089149 1.097205 1.101224 1.109197 1.172972 1.247743 1.271595 1.287266 1.624184 1.640021 1.714174 1.771285 7.425778 8.394001 8.562948 22.245652 22.347703 22.350327 22.514375 22.528346 22.598612 22.598620 22.619728 22.635712 22.649660 22.785815 41.501413 41.505230 41.519749 41.547870 29.114645 29.115026 29.116454 29.116487 15.958368 15.958444 15.955056 15.955899 15.955163 15.955458 15.956053 15.955497 15.954621 15.954634 15.955014 2.485877 2.501466 2.777679 2.811055 1.474096 0.921627 0.876112 0.723311 1.387753 1.552029 1.503942 1.597152 1.464107 1.696173 1.766827 1.622877 1.823138 1.300346 1.609498 1.625083 1.293396 1.648081 1.321660 1.952284 1.367287 1.199581 1.213845 1.101145 1.225989 1.512976 1.283352 1.312416 1.682456 1.454468 1.505421 1.606533 1.845009 0.984911 1.088944 2.210926 2.137180 0.899835 0.817114 0.874983 1.089260 2.214990 2.234369 1.273867 1.500799 1.515595 1.693374 1.606272 2.219362 2.249483 1.463025 1.438376 0.615029 0.445178 0.670791 0.866815 0.543677 0.556844 1.528539 0.267723 0.304410 0.286196 1.941406 2.450024 1.446995 1.381707 1.183757 1.300583 1.444033 1.263592 1.324445 1.108883 0.993144 1.023694 1.043611 2.347732 1.250581 2.240299 1.527703 1.386768 1.395968 1.405717 1.155365 1.436192 1.290077 1.154969 1.444509 1.331960 1.535993 1.458515 1.326864 1.327672 1.934768 1.295401 1.960434 2.360430 2.330842 1.872182 1.825016 1.457514 1.976326 1.299179 1.623378 2.016183 1.859371 1.782403 1.502220 1.790500 1.772532 1.642832 1.715444 1.310718 1.945994 1.458942 1.398343 1.968781 2.921916 2.334899 2.071202 1.854651 2.962638 3.107705 2.013584 2.333044 2.162939 2.663514 2.266840 2.542452 2.563328 2.219378 2.178109 2.333181 2.421866 2.447081 2.413072 2.417868 2.957925 2.919675 2.681257 2.752164 3.037863 2.361153 2.716753 2.697695 2.890652 2.806219 2.829057 2.686746 2.731769 2.766237 2.902669 2.909497 2.673591 2.578998 2.707919 2.843169 3.218782 2.582188 2.823353 2.815196 5.143868 5.185416 5.363679 5.465740 3.395116 3.612310 3.675344 57.398608 57.404740 57.405594 57.401891 57.402937 57.387652 57.387556 57.393111 57.384068 57.377086 57.379898 105.844957 105.842366 105.846184 105.842732 7.347000841436D+02 PT1740.600S 2017-08-29T00:06:04.000+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 23 24 25 26 27 Br Br Br O O O O C C C C C C C C C C C H H H H H H H H H 0.077292 0.077177 0.089336 -0.249708 -0.249819 -0.171732 -0.171719 0.819614 0.790005 0.790470 -0.767546 -0.766867 -0.709855 -0.836822 0.246104 0.246224 -0.760647 -0.760646 0.249557 0.249503 0.273419 0.257495 0.253587 0.257223 0.257357 0.253603 0.257394 0.00000 -10.05296 -10.00734 -10.00733 -9.99113 -9.99006 -9.99005 -9.96527 -9.92153 -9.92153 -9.91065 -1.03346 -1.03252 -0.96554 -0.96403 -0.84017 -0.79351 -0.78703 -0.74928 -0.72631 -0.72358 -0.70048 -0.67681 -0.64527 -0.59712 -0.59430 -0.54477 -0.51826 -0.49887 -0.45719 -0.45304 -0.44769 -0.43192 -0.42844 -0.42576 -0.42293 -0.40253 -0.39951 -0.38083 -0.37904 -0.37780 -0.37599 -0.36782 -0.36673 -0.35008 -0.34814 -0.34771 -0.33328 -0.30901 -0.30687 -0.29011 -0.28603 -0.27409 -0.27387 -0.26753 -0.26101 -0.25411 -0.25072 -0.23148 -0.22989 -0.09569 -0.07373 -0.07272 -0.06619 -0.06550 -0.05009 -0.04868 0.02135 0.02180 0.03304 0.04181 0.04687 0.04792 0.05054 0.05391 0.05786 0.05881 0.07035 0.08936 0.10771 0.11914 0.12465 0.13555 0.14185 0.14532 0.14636 0.15408 0.16498 0.16762 0.17483 0.17562 0.18387 0.19262 0.20759 0.22068 0.22887 0.22996 0.24236 0.24372 0.25328 0.25527 0.26052 0.26915 0.27359 0.28086 0.29046 0.29060 0.31313 0.32509 0.33641 0.35034 0.35419 0.35693 0.36522 0.36551 0.36785 0.37809 0.37984 0.38085 0.39850 0.40372 0.41490 0.41715 0.42301 0.44220 0.44322 0.45673 0.46630 0.47033 0.47611 0.47692 0.50169 0.50299 0.52642 0.53675 0.54160 0.55329 0.58742 0.62324 0.64293 0.64761 0.66393 0.68313 0.71403 0.71763 0.71891 0.72925 0.76194 0.78743 0.83296 0.84549 0.85601 0.87259 0.87903 0.88952 0.91827 0.92568 0.94099 0.95037 0.97891 0.98990 1.02704 1.04485 1.05300 1.05823 1.06898 1.07541 1.08915 1.09720 1.10122 1.10920 1.17297 1.24774 1.27160 1.28727 1.62418 1.64002 1.71417 1.77128 7.42578 8.39400 8.56295 22.24565 22.34770 22.35033 22.51437 22.52835 22.59861 22.59862 22.61973 22.63571 22.64966 22.78581 41.50141 41.50523 41.51975 41.54787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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-0.07725 -0.07623 -0.00985 0.01026 0.04697 -0.13530 0.02095 -0.00378 -0.01002 0.00511 0.01277 -0.00884 -0.00130 -0.00525 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21500 0.79219 1.01254 1.28318 1.35620 0.24201 0.44454 0.53533 0.01465 0.02740 0.02019 1.21500 0.79217 1.01280 1.28298 1.35614 0.24213 0.44432 0.53530 0.01466 0.02741 0.02021 1.21496 0.79396 1.38857 0.91284 1.34802 0.50546 0.16748 0.52141 0.03370 0.01615 0.02043 1.13237 0.85928 0.94765 0.91054 1.06777 1.20466 1.15686 0.26117 0.38713 0.36012 1.13237 0.85928 0.94765 0.91054 1.06782 1.20462 1.15685 0.26117 0.38714 0.36012 1.13256 0.85910 0.98157 0.85655 1.20733 1.08338 1.08021 0.37246 0.37523 0.22971 1.13256 0.85910 0.98157 0.85655 1.20736 1.08336 1.08021 0.37256 0.37516 0.22968 1.17439 0.81394 0.75667 0.36433 0.88077 0.91715 0.78271 -0.45472 -0.08936 0.16377 1.17434 0.81396 0.76574 0.25808 0.80562 0.89224 0.85905 -0.12453 -0.32057 0.13589 1.17434 0.81396 0.76574 0.25809 0.80570 0.89216 0.85905 -0.12476 -0.32043 0.13592 1.17447 0.81385 0.73043 0.83579 0.80722 0.88238 0.84950 0.08953 0.21540 0.28507 1.17447 0.81385 0.73042 0.83578 0.80732 0.88233 0.84949 0.08965 0.21496 0.28500 1.17443 0.81390 0.73070 0.81728 0.92800 0.77961 0.85057 0.25967 -0.01042 0.27677 1.17416 0.81428 0.72179 0.74522 0.96213 0.84818 0.93426 0.25138 0.12527 0.23146 1.17476 0.81398 0.81691 0.24070 0.84729 0.74293 0.81178 0.08682 0.13217 0.06602 1.17476 0.81398 0.81691 0.24071 0.84726 0.74293 0.81181 0.08681 0.13225 0.06597 1.17416 0.81432 0.72707 0.72455 0.87327 0.92665 0.95079 0.15049 0.19297 0.21010 1.17416 0.81432 0.72707 0.72455 0.87324 0.92666 0.95081 0.15047 0.19299 0.21010 0.50705 0.24454 0.50703 0.24446 0.50318 0.22888 0.50151 0.23556 0.50466 0.24308 0.50141 0.23575 0.50155 0.23553 0.50466 0.24307 0.50137 0.23578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br Br O O O O C C C C C C C C C C C H H H H H H H H H 0.056789 0.056872 0.077019 -0.287553 -0.287556 -0.178110 -0.178104 0.690348 0.740161 0.740229 -0.683622 -0.683258 -0.620504 -0.808127 0.266612 0.266604 -0.744367 -0.744368 0.248410 0.248503 0.267940 0.262932 0.252264 0.262844 0.262921 0.252265 0.262856 0.00000 1.67338797e-04 1.84124569e-02 -9.45796930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 0.0468 -2.4040 2.4044 -107.8204 -117.5872 -144.1466 0.0053 -0.0013 5.5425 15.3643 5.5975 -20.9619 0.0053 -0.0013 5.5425 0.0868 -50.8248 -16.9478 -0.0017 -68.9569 -12.2202 -0.0018 -6.1190 -4.2100 -0.0046 -4264.4049 -2907.2138 -532.0677 0.1660 0.0110 0.0685 -33.4384 0.0663 -51.6819 -1195.3346 -1002.8064 -611.3448 -7.7311 0.0991 -0.0552 0 -764.6927514 4.122E-9 7.724E-5 11.422992,4.161636,-15.584628,0.0039366,-0.0009387,4.1207177 C01 [X(C11H9Br3O4)] 0.0001673 0.0184125 -0.9457969 @ -0.000019301 0.000007085 -0.000027145 0.000019163 0.000007175 -0.000025896 -0.000000114 -0.000059496 -0.000009325 0.000187763 -0.000044384 -0.000088752 -0.000191127 -0.000049982 -0.000089328 0.000017922 0.000021911 -0.000034058 -0.000025332 0.000008429 -0.000035871 0.000001968 -0.000111445 -0.000021185 -0.000058365 -0.000140601 -0.000067245 0.000059026 -0.000138283 -0.000066796 0.000037452 0.000216577 0.000093427 -0.000037996 0.000212574 0.000094457 0.000001035 0.000151161 -0.000024610 0.000001059 -0.000036388 0.000089239 -0.000131552 -0.000035283 0.000192140 0.000145376 -0.000012693 0.000195446 0.000004883 -0.000035992 -0.000132366 -0.000001897 -0.000027824 -0.000131941 0.000027893 0.000034090 -0.000034796 -0.000027548 0.000035266 -0.000037744 -0.000002651 -0.000007645 -0.000020455 -0.000009028 0.000014413 0.000011020 -0.000020151 -0.000019777 0.000044327 -0.000013550 0.000015328 0.000036935 0.000008161 0.000006063 0.000013288 0.000019425 -0.000021524 0.000044082 0.000007488 0.000011244 0.000033155 435.8272999999998 AuxInfo=1/0/N:14,17,18,8,15,16,12,11,13,9,10,2,1,3,6,7,4,5/E:(2,3)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27BrBrBrOOO1O1C3C3C3C3C3C3CC3C3CCHHHHHHHHH/rB:;;;;;;;s4;s5;s1s8s10;s2s8s9;s3s9s10;s8;s4s6;s5s7;s15;s16;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000116366 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H9Br3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 435.8272999999998 0 1 AuxInfo=1/0/N:14,17,18,8,15,16,12,11,13,9,10,2,1,3,6,7,4,5/E:(2,3)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27BrBrBrOOO1O1C3C3C3C3C3C3CC3C3CCHHHHHHHHH/rB:;;;;;;;s4;s5;s1s8s10;s2s8s9;s3s9s10;s8;s4s6;s5s7;s15;s16;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13782.inp" -scrdir="/scratch/" chk=000116366-Freq.chk nprocshared=12 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 000116366 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 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000262 0.000092 0.078923 0.029630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.0747111246 201 453 201 64 64 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.8272999999998 AuxInfo=1/0/N:14,17,18,8,15,16,12,11,13,9,10,2,1,3,6,7,4,5/E:(2,3)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27BrBrBrOOO1O1C3C3C3C3C3C3CC3C3CCHHHHHHHHH/rB:;;;;;;;s4;s5;s1s8s10;s2s8s9;s3s9s10;s8;s4s6;s5s7;s15;s16;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.874362 0.000000 5.769132 5.769201 0.000000 6.169449 3.068915 3.116848 0.000000 3.068884 6.169386 3.116721 4.876030 0.000000 6.789224 3.823406 3.963455 2.352240 5.626578 0.000000 3.822076 6.789154 3.964684 5.627376 2.352239 5.358835 0.000000 2.941391 2.941272 4.811443 3.768186 3.768201 4.573233 4.572749 0.000000 4.761066 2.886488 2.913151 1.410533 3.726778 2.789553 4.567425 2.486193 0.000000 2.886466 4.761000 2.913128 3.726806 1.410535 4.566952 2.789554 2.486180 2.440381 0.000000 1.953461 4.241663 4.235165 4.217377 2.453423 4.996273 3.468207 1.421660 2.808893 1.414431 0.000000 4.241753 1.953433 4.235148 2.453374 4.217337 3.468805 4.996240 1.421665 1.414408 2.808850 2.413220 0.000000 4.219321 4.219319 1.936408 2.439775 2.439725 3.497125 3.497731 2.875035 1.411161 1.411155 2.442148 2.442114 0.000000 3.236522 3.235926 6.324025 5.017452 5.017714 5.664196 5.663629 1.512595 3.875755 3.875893 2.565912 2.565709 4.387617 0.000000 7.028037 3.566218 3.675702 1.443231 5.703067 1.237664 5.915561 4.633281 2.453718 4.610494 5.114446 3.330313 3.337994 5.789355 0.000000 3.565254 7.027974 3.676504 5.703581 1.443233 5.915135 1.237664 4.632978 4.610788 2.453722 3.329925 5.114410 3.338389 5.789123 6.243807 0.000000 8.436723 4.431797 4.533182 2.395614 6.965447 2.478002 7.291279 5.964568 3.723044 5.938960 6.497353 4.587315 4.585576 7.060631 1.505948 7.553238 0.000000 4.430095 8.436674 4.534665 6.966346 2.395621 7.291120 2.478000 5.964048 5.939459 3.723050 4.586679 6.497313 4.586215 7.060038 7.553604 1.505949 8.774501 0.000000 2.744451 4.249490 6.803001 5.846676 5.044387 6.626223 5.856044 2.169742 4.622999 4.122951 2.728878 3.430968 4.897311 1.100665 6.726912 5.835720 8.005641 6.953529 0.000000 4.248611 2.745906 6.802719 5.044750 5.845803 5.859018 6.626099 2.169675 4.123168 4.622385 3.430303 2.729412 4.897059 1.100694 5.837674 6.726262 6.955850 8.004233 1.790569 0.000000 3.565119 3.560526 6.785960 5.470831 5.473240 5.659665 5.661305 2.163382 4.364921 4.366400 3.090492 3.088428 4.881551 1.107083 6.000769 6.003018 7.324053 7.326293 1.779860 1.779797 0.000000 8.682127 5.165572 4.149043 2.638628 6.883503 3.181116 7.385986 6.394521 3.984194 6.008644 6.752509 5.058780 4.601628 7.608806 2.149142 7.508954 1.103621 8.600584 8.475363 7.548904 7.975067 0.000000 9.162181 5.111117 5.232555 3.352151 7.696220 2.655537 7.733564 6.720180 4.571212 6.702007 7.256568 5.376237 5.381760 7.764659 2.143444 8.127618 1.098960 9.358844 8.753673 7.681909 7.898699 1.804592 0.000000 8.692223 4.059747 5.245517 2.639613 7.483393 3.176121 7.998900 6.029090 3.982473 6.356165 6.745874 4.608579 5.050060 6.977714 2.147444 8.209960 1.103717 9.458506 7.933242 6.702873 7.299840 1.777558 1.804622 0.000000 5.159810 8.680844 4.151701 6.884431 2.635139 7.388008 3.183812 6.391528 6.008378 3.981899 5.055218 6.750904 4.601423 7.605300 7.510751 2.149400 8.602081 1.103554 7.543292 8.470709 7.974868 8.292785 9.215347 9.303690 0.000000 5.113475 9.162077 5.230027 7.694872 3.352137 7.730941 2.655565 6.721010 6.701205 4.571210 5.377244 7.256544 5.380743 7.766428 8.125267 2.143446 9.355507 1.098959 7.682267 8.754640 7.903645 9.209140 9.840906 10.109575 1.804844 0.000000 4.056645 8.693464 5.251173 7.487259 2.643127 7.999768 3.173369 6.029230 6.359131 3.984773 4.608715 6.747357 5.053673 6.976858 8.212483 2.147173 9.461376 1.103784 6.700238 7.931702 7.301090 9.306603 10.114819 10.060088 1.777555 1.804382 0.000000 C11H9Br3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.8272999999998 AuxInfo=1/0/N:14,17,18,8,15,16,12,11,13,9,10,2,1,3,6,7,4,5/E:(2,3)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27BrBrBrOOO1O1C3C3C3C3C3C3CC3C3CCHHHHHHHHH/rB:;;;;;;;s4;s5;s1s8s10;s2s8s9;s3s9s10;s8;s4s6;s5s7;s15;s16;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2490933 0.1773087 0.1111517 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= 7626 NPrTT= 37761 LenC2= 6938 LenP2D= 22724. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 2.43D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -764.323014218869 -764.109378971912 0.213635246956 -764.522007737824 -0.412628765912 -764.553053660738 -0.031045922914 -764.680642476050 -0.127588815312 -764.692085677913 -0.011443201863 -764.692664620201 -0.000578942288 -764.692780431784 -0.000115811583 -764.692782467573 -0.000002035789 -764.692783002144 -0.000000534571 -764.692783030989 -0.000000028845 -764.692783042313 -0.000000011324 -764.692783044398 -0.000000002085 -764.692783044619 -0.000000000221 -764.692783044673 -0.000000000054 -764.692783044681 -0.000000000007 -764.692783045 16 7.346999371629e+02 -4.183598611543e+03 1.478131180211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210340303. IVT= 143749 IEndB= 143749 NGot= 2818572288 MDV= 2612353089 LenX= 2612353089 LenY= 2612312247 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571813 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210204905. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 3.87D+02 1.00D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 1.25D+02 2.08D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 1.02D+00 2.27D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 7.77D-04 3.46D-03. 68 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 2.50D-07 5.39D-05. 19 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 2.21D-11 6.70D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 4.68D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.396 0.003 212.728 0.001 -5.085 104.182 397.690 -0.012 364.073 -0.006 -19.588 210.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1572.100S 2017-08-29T00:08:17.000+02:00 -18.82914 -18.82914 -18.78448 -18.78447 -10.05296 -10.05296 -10.00734 -10.00734 -9.99114 -9.99007 -9.99005 -9.96528 -9.92153 -9.92153 -9.91066 -1.03345 -1.03252 -0.96554 -0.96403 -0.84017 -0.79352 -0.78703 -0.74929 -0.72631 -0.72358 -0.70048 -0.67681 -0.64528 -0.59712 -0.59430 -0.54477 -0.51827 -0.49887 -0.45719 -0.45304 -0.44769 -0.43192 -0.42844 -0.42576 -0.42293 -0.40254 -0.39952 -0.38083 -0.37904 -0.37780 -0.37599 -0.36782 -0.36673 -0.35008 -0.34814 -0.34770 -0.33329 -0.30902 -0.30687 -0.29011 -0.28603 -0.27409 -0.27388 -0.26754 -0.26102 -0.25411 -0.25072 -0.23149 -0.22989 -0.09569 -0.07373 -0.07272 -0.06619 -0.06550 -0.05009 -0.04869 0.02136 0.02180 0.03307 0.04182 0.04686 0.04793 0.05054 0.05395 0.05791 0.05884 0.07036 0.08936 0.10770 0.11913 0.12465 0.13555 0.14184 0.14531 0.14635 0.15408 0.16498 0.16762 0.17482 0.17562 0.18388 0.19261 0.20758 0.22062 0.22883 0.22994 0.24236 0.24372 0.25328 0.25528 0.26056 0.26917 0.27358 0.28085 0.29047 0.29059 0.31310 0.32504 0.33640 0.35034 0.35417 0.35691 0.36521 0.36551 0.36783 0.37805 0.37984 0.38082 0.39849 0.40372 0.41488 0.41712 0.42305 0.44216 0.44322 0.45675 0.46633 0.47033 0.47615 0.47693 0.50170 0.50298 0.52645 0.53676 0.54160 0.55329 0.58743 0.62325 0.64295 0.64762 0.66396 0.68313 0.71403 0.71765 0.71894 0.72926 0.76197 0.78744 0.83298 0.84551 0.85600 0.87258 0.87904 0.88948 0.91826 0.92571 0.94098 0.95044 0.97891 0.98991 1.02703 1.04485 1.05299 1.05822 1.06901 1.07541 1.08915 1.09721 1.10122 1.10919 1.17296 1.24777 1.27159 1.28727 1.62417 1.64001 1.71416 1.77127 7.42578 8.39397 8.56295 22.24565 22.34770 22.35033 22.51437 22.52834 22.59861 22.59862 22.61972 22.63571 22.64965 22.78581 41.50141 41.50523 41.51975 41.54787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br Br O O O O C C C C C C C C C C C H H H H H H H H H 0.056752 0.056837 0.077039 -0.287501 -0.287505 -0.178079 -0.178075 0.690137 0.740061 0.740133 -0.683418 -0.683054 -0.620398 -0.808134 0.266506 0.266502 -0.744388 -0.744394 0.248419 0.248513 0.267953 0.262932 0.252265 0.262847 0.262923 0.252267 0.262860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br O O O O C C C C C C C C C C C 0.056752 0.056837 0.077039 -0.287501 -0.287505 -0.178079 -0.178075 0.690137 0.740061 0.740133 -0.683418 -0.683054 -0.620398 -0.043249 0.266506 0.266502 0.033656 0.033656 0.00000 -2.12784572e-04 6.93615380e-02 -9.43491094e-01 2.42396210e+02 2.65432892e-03 2.12727972e+02 1.01449948e-03 -5.08460346e+00 1.04182096e+02 -96.4199 -5.1425 -2.9054 -0.0008 -0.0006 -0.0005 5.0743 27.3336 29.5826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -96.4119 27.3206 29.5820 38.8120 42.2777 55.4850 56.4177 80.4947 87.5698 88.6789 90.5174 114.3723 128.8035 136.4232 219.7808 226.4426 230.6378 247.5244 256.3402 299.8964 326.3633 334.1505 359.9031 393.8799 428.0566 532.4248 536.8113 543.9023 559.3764 576.4937 600.7103 647.4166 648.9687 671.5816 710.4963 780.4276 780.8542 822.4589 976.9792 979.3267 988.7305 997.6304 1037.6807 1038.3131 1041.1076 1041.1496 1044.2680 1146.7264 1157.5318 1300.5273 1331.8834 1349.0256 1373.5426 1383.7756 1384.1611 1403.8203 1450.5940 1450.6879 1451.4128 1451.5959 1463.4312 1468.2447 1542.2566 1557.3075 1702.2976 1705.8836 2992.9159 3010.1411 3010.2071 3082.6118 3097.7624 3097.8130 3120.5902 3147.3550 3147.4014 1.0821 10.6074 8.5567 10.5086 7.7893 1.9820 2.0601 5.8842 1.3794 1.3678 5.3217 16.8275 16.5288 32.2399 16.8656 10.4635 7.5972 6.4213 7.2171 5.0291 2.8334 7.7519 9.1811 5.7902 4.1072 4.6393 3.1138 3.2406 8.1725 6.5618 6.0979 8.1653 7.7481 7.7360 8.6729 8.0921 7.3853 8.6054 2.4193 2.4586 2.9512 6.3495 2.2526 1.5285 1.7178 1.6399 6.7883 2.7780 3.0696 10.5163 8.4162 8.2068 8.2763 1.2442 1.2631 1.2074 1.0466 1.0469 1.0540 1.0538 1.1224 1.0671 7.6514 10.6127 10.6593 10.6705 1.0424 1.0367 1.0367 1.0909 1.0972 1.0972 1.0998 1.1014 1.1014 0.0059 0.0047 0.0044 0.0093 0.0082 0.0036 0.0039 0.0225 0.0062 0.0063 0.0257 0.1297 0.1616 0.3535 0.4800 0.3161 0.2381 0.2318 0.2794 0.2665 0.1778 0.5100 0.7007 0.5293 0.4434 0.7749 0.5287 0.5648 1.5066 1.2849 1.2965 2.0165 1.9226 2.0557 2.5795 2.9039 2.6531 3.4296 1.3606 1.3893 1.6998 3.7233 1.4291 0.9709 1.0970 1.0474 4.3615 2.1523 2.4232 10.4798 8.7963 8.7996 9.1996 1.4037 1.4258 1.4019 1.2975 1.2981 1.3082 1.3083 1.4163 1.3553 10.7227 15.1644 18.1991 18.2951 5.5015 5.5345 5.5347 6.1076 6.2034 6.2036 6.3102 6.4280 6.4281 0.7263 0.0304 0.1048 0.2228 1.0543 4.7024 2.9752 0.2627 0.5745 0.4644 4.0261 0.4001 0.1232 0.1970 0.9801 0.5405 1.8181 1.4015 2.7667 3.6620 0.3647 0.1463 0.4551 7.4341 8.1572 9.3340 1.1032 3.8445 4.4521 3.0306 0.6075 0.4813 16.2289 26.4390 84.4306 96.7369 56.1749 79.4885 51.3877 40.2450 81.7791 52.9907 205.9820 9.6271 4.1667 2.4327 28.6822 419.2798 307.8490 19.7942 17.8161 170.2792 117.4889 78.9661 21.6273 4.4032 11.8233 23.0246 0.5701 47.7601 30.0570 20.9362 3.6834 3.8571 2.8023 312.1415 8.6731 0.4789 0.4859 10.2241 3.2864 3.8257 3.9184 7.0371 9.4693 35 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.49 -0.18 0.00 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