Gaussian 09 GINC-KIMIK2125 CBGUSER 000053018 EM64L-G09RevD.01 18-May-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 312.0579999999998 0 1 AuxInfo=1/0/N:18,16,10,11,12,13,19,17,14,8,9,15,1,7,4,5,6,2,3/E:(3,4)(5,6)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:28BrO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s4;s6;s8;s8;s9s10;s9s11;;s1s5s14;s14;s7s14;s16;s7s18;s10;s11;s12;s13;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7647.inp" -scrdir="/scratch/" chk=000053018.chk nprocshared=8 mem=31GB #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 000053018 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 79 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 17 18 18 19 15 6 6 5 8 24 15 9 17 19 10 11 12 13 12 20 13 21 22 23 15 16 17 18 25 26 19 27 28 1.9207 1.2542 1.2542 1.3401 1.4103 1.0135 1.2995 1.42 1.352 1.352 1.3947 1.395 1.3948 1.395 1.3949 1.087 1.3948 1.0867 1.087 1.087 1.488 1.3726 1.3676 1.3906 1.0855 1.0834 1.3855 1.0839 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 2 2 3 17 4 4 10 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 15 15 16 1 1 5 14 14 18 7 7 14 16 16 19 7 7 18 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 24 24 15 3 9 9 19 10 11 11 12 13 13 12 20 20 13 21 21 10 22 22 11 23 23 16 17 17 5 14 14 18 25 25 14 26 26 19 27 27 18 28 28 120.6532 120.7866 118.5601 117.0538 122.5332 118.7355 118.7314 116.3589 119.9998 119.9977 120.0025 120.0042 119.9975 119.9983 119.9983 120.6735 119.3283 120.0009 121.9363 118.0628 120.0045 122.0521 117.9433 119.9954 122.0313 117.9733 119.7678 119.785 120.4472 122.1521 118.6103 119.2286 118.4635 122.3528 119.1822 122.7764 113.4177 123.7881 117.9069 121.0153 121.0777 124.047 115.1739 120.7791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 24 5 5 24 24 4 4 2 2 3 3 19 19 17 17 4 4 11 11 4 4 10 10 6 6 13 13 6 6 12 12 8 8 20 20 8 8 21 21 16 16 17 17 15 15 17 17 15 15 16 16 14 14 25 25 16 16 27 27 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 5 5 8 8 8 8 15 15 9 9 9 9 17 17 19 19 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 10 11 10 11 1 14 12 13 12 13 14 26 18 28 12 20 12 20 13 21 13 21 10 22 10 22 11 23 11 23 9 22 9 22 9 23 9 23 1 5 1 5 18 25 18 25 7 26 7 26 19 27 19 27 7 28 7 28 -179.9972 -0.0821 179.8935 -0.0985 -0.0234 179.9846 0.6776 179.5732 -0.0039 179.9846 179.9641 -0.0474 0.0086 -178.51 -0.0136 -179.9626 -179.988 0.0064 0.0041 179.9985 179.9927 0.0006 0.0007 -179.9915 179.9986 -0.0097 0.0101 -179.9982 -179.9939 -0.0013 -0.0054 179.9872 -0.0095 179.9985 179.9961 0.0041 0.0 -179.9929 179.9924 -0.0005 148.939 -29.9959 -31.0699 149.9952 -179.9963 -0.4445 0.0127 179.5645 -179.9997 -1.6354 -0.0087 178.3556 -0.0168 179.8942 -179.5831 0.3279 0.018 179.9644 -179.893 0.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 8646 NPrTT= 44664 LenC2= 7179 LenP2D= 23618. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 4.30D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.01294 0.01439 0.01725 0.01865 0.01932 0.01975 0.02000 0.02147 0.02154 0.02156 0.02156 0.02157 0.02157 0.02161 0.02196 0.02248 0.02298 0.02322 0.02336 0.02383 0.02440 0.02484 0.03084 0.09493 0.09734 0.12639 0.16000 0.16000 0.16001 0.16003 0.16015 0.16017 0.16090 0.16149 0.21942 0.22010 0.22063 0.22480 0.22865 0.23409 0.23594 0.24077 0.24939 0.25002 0.25006 0.25016 0.25218 0.28105 0.33674 0.35162 0.35165 0.35195 0.35222 0.35345 0.35404 0.35527 0.35647 0.38275 0.41882 0.42334 0.42625 0.43657 0.44596 0.45530 0.46018 0.46460 0.46497 0.46828 0.47798 0.49098 0.51100 0.53159 0.56533 0.57169 0.72406 0.81700 0.83491 RFO step: Lambda=-2.68604805D-07. 1 2 3 0.00172136 0.00000231 0.00000000 0.00000108 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.84865 2.44687 2.44671 2.56685 2.64946 1.94930 2.45636 2.78250 2.57562 2.57873 2.69128 2.68909 2.67344 2.67390 2.64948 2.07166 2.64982 2.06379 2.06528 2.06570 2.77685 2.69847 2.69103 2.65575 2.06630 2.06817 2.67713 2.06783 2.07025 2.11740 2.06773 2.09805 2.15836 2.16184 2.06049 2.06085 2.05585 2.06507 2.12070 2.09742 2.08147 2.08303 2.11869 2.09564 2.09636 2.09118 2.08993 2.08189 2.11137 2.07938 2.08261 2.12120 2.08532 2.07877 2.11909 2.08244 2.15261 2.04813 2.08666 2.05207 2.14445 2.08156 2.08386 2.11777 2.15934 2.01877 2.10508 2.07663 2.10842 2.09813 2.14487 2.02389 2.11443 3.14077 -0.00106 3.13926 -0.00208 -0.00210 3.13975 0.00065 3.13933 0.00011 -3.14118 -3.14155 0.00034 -0.00019 -3.14159 0.00092 -3.14074 -3.14105 0.00001 0.00029 3.14135 3.14105 -0.00078 -0.00029 3.14107 -3.14154 0.00030 -0.00026 3.14159 3.14154 0.00022 0.00025 -3.14107 -0.00002 3.14132 -3.14108 0.00025 0.00002 3.14134 -3.14134 -0.00002 3.12325 -0.01548 -0.01955 3.12491 3.14094 -0.00053 0.00049 -3.14098 -3.14090 0.00048 -0.00050 3.14089 0.00017 3.14136 -3.14154 -0.00036 -0.00092 3.14074 3.14108 -0.00044 -0.00005 -0.00011 -0.00012 0.00013 -0.00002 -0.00005 0.00006 -0.00011 -0.00016 -0.00001 -0.00005 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00001 -0.00001 -0.00010 -0.00002 -0.00002 -0.00001 -0.00004 0.00004 -0.00010 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00043 0.00008 0.00008 0.00009 -0.00004 0.00000 0.00007 0.00008 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00009 -0.00002 -0.00022 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00004 -0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00008 -0.00009 0.00002 0.00023 0.00003 -0.00027 -0.00002 -0.00005 0.00007 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00016 -0.00016 0.00042 0.00039 0.00041 0.00039 0.00008 0.00013 -0.00014 -0.00013 -0.00004 -0.00003 0.00001 0.00007 0.00012 0.00010 -0.00004 0.00001 -0.00002 0.00004 0.00007 0.00008 0.00005 0.00005 0.00005 0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00008 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00004 -0.00011 -0.00016 0.00012 0.00017 0.00023 0.00028 -0.00007 -0.00014 -0.00018 -0.00025 -0.00012 -0.00001 -0.00017 -0.00006 -0.00006 -0.00004 -0.00018 -0.00016 -0.00031 -0.00011 -0.00013 0.00029 -0.00005 -0.00011 0.00016 -0.00023 -0.00030 -0.00003 -0.00008 -0.00003 -0.00004 -0.00003 -0.00007 -0.00004 -0.00010 -0.00002 -0.00004 -0.00004 -0.00004 -0.00009 -0.00007 -0.00013 -0.00004 -0.00003 -0.00018 -0.00005 -0.00005 0.00000 -0.00026 0.00027 -0.00032 -0.00012 0.00005 0.00007 0.00011 0.00001 -0.00007 0.00006 -0.00007 -0.00006 0.00013 -0.00001 -0.00020 0.00021 0.00000 -0.00018 0.00019 -0.00008 -0.00015 0.00024 -0.00009 -0.00014 0.00023 -0.00007 0.00016 -0.00008 -0.00010 0.00013 -0.00003 0.00006 -0.00011 0.00005 0.00000 0.00005 -0.00005 0.00000 0.00009 -0.00009 -0.00009 0.00003 0.00006 0.00015 -0.00032 0.00014 0.00024 0.00062 0.00072 -0.00186 0.00140 -0.00033 -0.00036 -0.00039 -0.00042 0.00010 0.00005 -0.00019 -0.00018 0.00020 0.00017 0.00010 0.00007 -0.00016 -0.00007 -0.00006 0.00003 -0.00005 -0.00003 -0.00002 0.00000 0.00010 0.00002 0.00006 -0.00002 -0.00006 -0.00008 -0.00003 -0.00005 -0.00002 0.00006 -0.00012 -0.00004 0.00416 0.00096 0.00427 0.00108 0.00004 -0.00008 -0.00006 -0.00019 -0.00009 -0.00004 0.00002 0.00007 -0.00002 0.00004 0.00011 0.00016 0.00015 0.00014 0.00010 0.00009 -0.00074 -0.00003 -0.00005 0.00038 -0.00008 -0.00011 0.00023 -0.00016 -0.00028 0.00000 -0.00005 -0.00001 -0.00003 -0.00005 -0.00008 -0.00003 -0.00010 -0.00001 -0.00004 -0.00004 0.00002 -0.00011 -0.00003 -0.00010 -0.00004 -0.00002 -0.00018 -0.00005 -0.00005 -0.00008 -0.00018 0.00025 -0.00054 -0.00014 0.00005 0.00009 0.00007 0.00001 -0.00007 0.00006 -0.00010 -0.00007 0.00017 -0.00001 -0.00020 0.00020 0.00000 -0.00023 0.00023 -0.00011 -0.00018 0.00029 -0.00011 -0.00016 0.00027 0.00000 0.00007 -0.00007 0.00013 0.00017 -0.00030 0.00005 -0.00016 0.00011 0.00001 0.00008 -0.00009 0.00001 0.00011 -0.00011 -0.00006 0.00004 0.00003 -0.00001 -0.00048 0.00056 0.00063 0.00104 0.00111 -0.00177 0.00153 -0.00047 -0.00049 -0.00043 -0.00046 0.00010 0.00013 -0.00006 -0.00008 0.00016 0.00018 0.00009 0.00011 -0.00009 0.00001 -0.00002 0.00008 -0.00001 -0.00003 0.00002 0.00000 0.00008 -0.00001 0.00006 -0.00004 -0.00009 -0.00007 -0.00011 -0.00009 -0.00006 0.00004 -0.00016 -0.00006 0.00416 0.00092 0.00416 0.00092 0.00017 0.00009 0.00017 0.00009 -0.00015 -0.00018 -0.00016 -0.00018 -0.00014 0.00003 -0.00006 0.00011 0.00009 0.00010 -0.00008 -0.00007 3.84791 2.44684 2.44667 2.56724 2.64938 1.94918 2.45659 2.78234 2.57534 2.57873 2.69123 2.68908 2.67341 2.67385 2.64940 2.07163 2.64972 2.06377 2.06524 2.06567 2.77687 2.69836 2.69101 2.65564 2.06626 2.06815 2.67694 2.06778 2.07021 2.11733 2.06756 2.09830 2.15783 2.16171 2.06054 2.06094 2.05591 2.06508 2.12063 2.09747 2.08137 2.08295 2.11886 2.09564 2.09617 2.09138 2.08992 2.08166 2.11160 2.07927 2.08243 2.12149 2.08521 2.07861 2.11936 2.08244 2.15267 2.04807 2.08680 2.05223 2.14415 2.08161 2.08370 2.11788 2.15935 2.01885 2.10499 2.07663 2.10853 2.09802 2.14480 2.02393 2.11445 3.14076 -0.00153 3.13982 -0.00145 -0.00106 3.14085 -0.00112 3.14086 -0.00035 3.14152 3.14120 -0.00011 -0.00009 -3.14146 0.00086 -3.14082 -3.14090 0.00018 0.00038 3.14146 3.14096 -0.00076 -0.00031 3.14116 -3.14155 0.00028 -0.00024 3.14159 -3.14156 0.00020 0.00031 -3.14111 -0.00011 3.14125 -3.14119 0.00016 -0.00003 3.14138 -3.14149 -0.00008 3.12742 -0.01456 -0.01539 3.12583 3.14111 -0.00044 0.00066 -3.14089 -3.14106 0.00030 -0.00065 3.14070 0.00004 3.14138 3.14158 -0.00026 -0.00083 3.14084 3.14100 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000034 0.007379 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.770553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 17 18 18 19 15 6 6 5 8 24 15 9 17 19 10 11 12 13 12 20 13 21 22 23 15 16 17 18 25 26 19 27 28 2.0366 1.2948 1.2947 1.3583 1.402 1.0315 1.2998 1.4724 1.363 1.3646 1.4242 1.423 1.4147 1.415 1.402 1.0963 1.4022 1.0921 1.0929 1.0931 1.4694 1.428 1.424 1.4054 1.0934 1.0944 1.4167 1.0943 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 8 4 2 2 3 17 4 4 10 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 15 15 16 1 1 5 14 14 18 7 7 14 16 16 19 7 7 18 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 24 24 15 3 9 9 19 10 11 11 12 13 13 12 20 20 13 21 21 10 22 22 11 23 23 16 17 17 5 14 14 18 25 25 14 26 26 19 27 27 18 28 28 121.3182 118.4724 120.2094 123.665 123.8645 118.0572 118.0783 117.7913 118.3199 121.507 120.1731 119.2595 119.3486 121.392 120.0714 120.1127 119.8159 119.7439 119.2835 120.9726 119.1395 119.3248 121.5358 119.4801 119.105 121.4149 119.3151 123.3353 117.3495 119.557 117.5749 122.8679 119.2646 119.3963 121.3392 123.7208 115.6668 120.6124 118.9821 120.8037 120.2142 122.8917 115.9606 121.1477 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 24 5 5 24 24 4 4 2 2 3 3 19 19 17 17 4 4 11 11 4 4 10 10 6 6 13 13 6 6 12 12 8 8 20 20 8 8 21 21 16 16 17 17 15 15 17 17 15 15 16 16 14 14 25 25 16 16 27 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 5 5 8 8 8 8 15 15 9 9 9 9 17 17 19 19 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 10 11 10 11 1 14 12 13 12 13 14 26 18 28 12 20 12 20 13 21 13 21 10 22 10 22 11 23 11 23 9 22 9 22 9 23 9 23 1 5 1 5 18 25 18 25 7 26 7 26 19 27 19 27 7 28 7 179.9527 -0.0606 179.8663 -0.1194 -0.1202 179.8941 0.0373 179.8702 0.0066 180.0237 180.0026 0.0197 -0.0112 -179.9997 0.0528 -179.9511 -179.9692 0.0005 0.0167 179.9863 179.9687 -0.0444 -0.0167 179.9702 -179.9971 0.0173 -0.0146 179.9998 -180.003 0.0124 0.0146 -179.9701 -0.0011 179.9842 -179.9708 0.0145 0.0013 179.9855 -179.9854 -0.0012 178.9492 -0.8868 -1.12 179.044 179.9627 -0.0302 0.0278 -179.9651 -179.9606 0.0274 -0.0285 179.9595 0.01 179.9865 180.0028 -0.0207 -0.0528 179.9513 179.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0579999999998 AuxInfo=1/0/N:18,16,10,11,12,13,19,17,14,8,9,15,1,7,4,5,6,2,3/E:(3,4)(5,6)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:28BrO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s4;s6;s8;s8;s9s10;s9s11;;s1s5s14;s14;s7s14;s16;s7s18;s10;s11;s12;s13;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.134106 0.000000 9.281100 2.199519 0.000000 2.962924 6.319476 6.319406 0.000000 2.834447 7.264374 6.906409 1.340148 0.000000 8.540515 1.254204 1.254183 5.620076 6.407875 0.000000 4.525530 11.939644 11.287545 5.939430 4.751371 10.992778 0.000000 4.352298 4.936790 4.936739 1.410301 2.390011 4.209775 7.128209 0.000000 7.124903 2.302624 2.302558 4.200029 5.017509 1.420047 9.656957 2.789728 0.000000 5.040760 4.116860 4.718214 2.429203 3.655429 3.714356 8.350862 1.394689 2.416042 0.000000 5.327872 4.718205 4.116611 2.429452 2.791565 3.714247 7.287386 1.395007 2.415971 2.415978 0.000000 6.428088 2.722680 3.567380 3.704947 4.805607 2.437841 9.537310 2.415841 1.394833 1.394908 2.789663 0.000000 6.655582 3.567505 2.722525 3.705106 4.186201 2.437877 8.621373 2.416070 1.394970 2.789833 1.394817 2.416020 0.000000 2.939404 9.637550 9.092198 3.627143 2.406419 8.721510 2.387461 4.796412 7.362412 6.034279 5.019621 7.211976 6.387171 0.000000 1.920697 8.485619 8.203146 2.251377 1.299454 7.675339 3.735435 3.555681 6.272326 4.680230 4.090197 5.937537 5.484434 1.487953 0.000000 4.153014 9.670415 8.851467 4.184752 2.868330 8.650001 2.795422 5.094802 7.374114 6.433558 4.973062 7.456617 6.240289 1.372584 2.475072 0.000000 3.217636 10.820050 10.333131 4.686886 3.588323 9.936161 1.351968 5.940715 8.565483 7.103795 6.257478 8.336795 7.628447 1.367580 2.471019 2.378382 0.000000 5.253906 10.915989 9.945661 5.563267 4.236054 9.848386 2.417652 6.448697 8.622052 7.803138 6.217437 8.790127 7.418426 2.374259 3.743835 1.390592 2.728699 0.000000 5.350664 11.945589 11.076671 6.260761 4.962628 10.915828 1.351981 7.302405 9.643010 8.615311 7.228752 9.698216 8.490317 2.693298 4.180839 2.378435 2.297555 1.385524 0.000000 4.731055 4.766297 5.674459 2.669785 4.005814 4.583434 8.507324 2.161853 3.396546 1.087027 3.405586 2.147744 3.876806 6.250774 4.801389 6.834899 7.200522 8.220296 8.915499 0.000000 5.286403 5.663581 4.747929 2.691616 2.495143 4.569974 6.552583 2.175017 3.387322 3.413362 1.086681 3.875899 2.133659 4.386028 3.740715 4.137712 5.648016 5.295239 6.362115 4.322639 0.000000 7.082346 2.455762 3.945653 4.560248 5.750931 2.699471 10.465794 3.386557 2.176292 2.132662 3.876124 1.086964 3.414448 8.147352 6.811624 8.463091 9.228274 9.813027 10.688372 2.436729 4.962567 0.000000 7.450297 3.945368 2.455169 4.560773 4.804181 2.699137 8.926827 3.387069 2.176242 3.876354 2.132950 3.414343 1.087012 6.800932 6.092118 6.459642 8.054191 7.509737 8.649620 4.963380 2.415909 4.336285 0.000000 2.429279 6.710879 6.996483 1.013497 2.052700 6.169192 6.146410 2.093514 4.768412 2.611567 3.335096 3.999715 4.505580 3.951704 2.466631 4.739246 4.823499 6.099099 6.644467 2.417397 3.698260 4.674509 5.438414 0.000000 4.509518 8.884317 7.980386 3.869103 2.639895 7.833836 3.880793 4.547183 6.609173 5.899078 4.249071 6.804506 5.436583 2.157987 2.718167 1.085495 3.375932 2.141041 3.363691 6.418045 3.376787 7.833828 5.596293 4.570616 0.000000 2.845591 11.040730 10.739169 4.822191 3.940602 10.241785 2.041041 6.148427 8.848793 7.178474 6.657570 8.472315 8.035651 2.166103 2.737462 3.383288 1.083408 3.809740 3.246785 7.130448 6.184737 9.287173 8.562752 4.756148 4.308074 0.000000 6.223972 11.170114 10.025803 6.240016 4.930266 10.050950 3.390755 6.969992 8.909018 8.342476 6.554102 9.219114 7.638758 3.367164 4.630499 2.159140 3.812285 1.083904 2.155217 8.853542 5.563231 10.267160 7.589665 6.866761 2.478444 4.892589 0.000000 6.374024 12.934286 11.977197 7.338657 6.032767 11.876777 2.062352 8.354741 10.632960 9.680211 8.217201 10.739470 9.441967 3.777648 5.264667 3.374472 3.261529 2.153082 1.085084 9.996818 7.308347 11.741129 9.532219 7.728929 4.277235 4.097570 2.500308 0.000000 0.6131204 0.1160630 0.0983865 -14.01553 -10.01162 -9.98862 -9.96871 -9.95395 -9.95167 -9.95011 -9.94243 -9.94124 -9.94019 -9.93979 -9.93317 -9.93224 -1.13849 -1.00690 -0.96863 -0.89885 -0.85787 -0.82467 -0.78780 -0.77282 -0.74526 -0.72829 -0.72026 -0.65960 -0.62958 -0.60650 -0.59922 -0.56987 -0.55922 -0.53478 -0.50898 -0.48603 -0.48504 -0.48325 -0.46314 -0.45590 -0.44045 -0.43405 -0.43029 -0.42237 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78688 -18.78682 -14.20860 -14.09660 -14.08704 -14.01553 -10.01162 -9.98862 -9.96871 -9.95395 -9.95167 -9.95011 -9.94243 -9.94124 -9.94019 -9.93979 -9.93317 -9.93224 -1.13849 -1.00690 -0.96863 -0.89885 -0.85787 -0.82467 -0.78780 -0.77282 -0.74526 -0.72829 -0.72026 -0.65960 -0.62958 -0.60650 -0.59922 -0.56987 -0.55922 -0.53478 -0.50898 -0.48603 -0.48504 -0.48325 -0.46314 -0.45590 -0.44045 -0.43405 -0.43029 -0.42237 -0.41624 -0.40986 -0.39011 -0.38464 -0.38161 -0.36700 -0.34763 -0.34382 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9.742540 2.448474 1.414725 1.402044 2.841974 0.000000 6.839322 3.653204 2.776839 3.735257 4.253313 2.492484 8.797874 2.443580 1.414966 2.834523 1.402223 2.467589 0.000000 3.012934 9.759348 9.189816 3.703531 2.433530 8.821347 2.457741 4.836944 7.413218 6.103532 5.057842 7.285095 6.432998 0.000000 2.036619 8.627675 8.326430 2.343528 1.299850 7.797671 3.808557 3.616548 6.343989 4.770132 4.150502 6.031049 5.552232 1.469444 0.000000 4.357132 9.677630 8.782448 4.234378 2.878173 8.613469 2.839904 5.059476 7.303403 6.448353 4.870503 7.449558 6.133442 1.427967 2.500617 0.000000 3.253656 11.109088 10.605923 4.890422 3.735153 10.206936 1.362957 6.130574 8.782306 7.316997 6.458701 8.564460 7.842772 1.424033 2.546959 2.436265 0.000000 5.449522 10.934976 9.880011 5.639167 4.282126 9.822381 2.443109 6.439941 8.568634 7.839363 6.141942 8.802121 7.329991 2.444618 3.784224 1.405360 2.769465 0.000000 5.507714 12.107291 11.179959 6.419027 5.082492 11.043134 1.364605 7.405879 9.732841 8.754715 7.300590 9.830163 8.559775 2.789849 4.259293 2.431331 2.335416 1.416675 0.000000 4.880394 4.834925 5.774778 2.654724 4.011655 4.655644 8.692309 2.190126 3.425022 1.096275 3.461042 2.167027 3.930784 6.315571 4.886652 6.880699 7.393943 8.286034 9.063633 0.000000 5.405977 5.782879 4.848525 2.700834 2.527637 4.665628 6.669260 2.176683 3.432144 3.451622 1.092109 3.933901 2.176031 4.375035 3.740929 3.961344 5.798657 5.159959 6.384794 4.355587 0.000000 7.310646 2.429705 3.975845 4.606112 5.826748 2.690188 10.709571 3.450252 2.170335 2.182435 3.934481 1.092898 3.448002 8.258012 6.948675 8.495936 9.494696 9.860724 10.855960 2.518823 5.026520 0.000000 7.680203 3.974123 2.429157 4.640268 4.938824 2.688474 9.165579 3.445812 2.168351 3.927191 2.181523 3.446605 1.093124 6.907808 6.211685 6.390337 8.331663 7.455678 8.768909 5.023460 2.534026 4.331853 0.000000 2.589576 6.783842 7.094715 1.031525 2.060346 6.243519 6.341574 2.117811 4.793142 2.621823 3.395636 4.018536 4.559004 4.042896 2.576594 4.848134 5.019337 6.228159 6.830373 2.402514 3.727623 4.738412 5.533227 0.000000 4.727205 8.751340 7.745014 3.817098 2.549923 7.643003 3.933286 4.378710 6.386133 5.800155 3.963140 6.670165 5.151511 2.183461 2.704177 1.093436 3.431616 2.183826 3.435243 6.374304 2.978322 7.743455 5.336148 4.610119 0.000000 2.739169 11.409552 11.113163 5.048635 4.097839 10.600509 2.085093 6.391135 9.144417 7.438125 6.934691 8.760616 8.336368 2.193835 2.803466 3.441072 1.094429 3.863172 3.305904 7.352534 6.410781 9.616114 8.932794 4.950986 4.355817 0.000000 6.456952 11.102262 9.841007 6.290911 4.962168 9.926860 3.421925 6.912203 8.771954 8.334337 6.396825 9.170400 7.452409 3.445657 4.676113 2.178865 3.863060 1.094251 2.182791 8.891545 5.343113 10.252101 7.417035 6.987248 2.534432 4.956223 0.000000 6.539978 13.095804 12.073650 7.506090 6.163923 12.001856 2.090738 8.464383 10.723838 9.826237 8.291112 10.875729 9.510725 3.884747 5.354139 3.434258 3.308777 2.193787 1.095531 10.153856 7.336293 11.911870 9.648861 7.925870 4.359604 4.170360 2.534011 0.000000 0.5749934 0.1128572 0.0943414 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= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8646 NPrTT= 44664 LenC2= 7146 LenP2D= 23407. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 4.76D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 28 MxSgA2= 28. 1 Closed 1 1 1 -843.976802965049 -843.984626443563 -0.007823478514 -844.293519051840 -0.308892608277 -844.302807818718 -0.009288766878 -844.307651965395 -0.004844146677 -844.319530610122 -0.011878644727 -844.321559682019 -0.002029071897 -844.321838032896 -0.000278350877 -844.321852619808 -0.000014586912 -844.321854998453 -0.000002378645 -844.321855206783 -0.000000208330 -844.321855227524 -0.000000020741 -844.321855229901 -0.000000002377 -844.321855230145 -0.000000000244 -844.321855230153 -0.000000000008 -844.321855230168 -0.000000000015 -844.321855230 16 8.329697053732e+02 -4.396879415867e+03 1.503007840863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585455. IVT= 152575 IEndB= 152575 NGot= 4160749568 MDV= 3919794509 LenX= 3919794509 LenY= 3919750387 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.71933998e+00 -6.07454001e-01 5.11741634e-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 28 35 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007894246 -0.026492264 0.001493063 0.038102155 -0.038682738 0.002648435 0.002669337 0.053897339 -0.003834210 0.043874500 0.008127388 0.000057357 -0.006885321 -0.003102606 0.000574816 -0.005174715 -0.002169595 0.000088144 -0.009566749 -0.002071201 -0.004776412 -0.029130008 -0.004123674 0.000366293 -0.015683755 -0.006014109 0.000516155 0.009113418 -0.010639674 0.000700121 0.004094813 0.021216063 -0.001316245 -0.000014875 -0.019422437 0.001366638 -0.012384782 0.011986749 -0.000776651 0.047777368 -0.041201231 0.004045560 -0.018110690 0.036346327 -0.002607294 0.008351046 0.033784034 0.015628362 -0.038163446 -0.011308141 -0.017840341 0.007399748 0.011557443 0.005366569 -0.023625666 0.004280597 -0.005394637 -0.001159456 -0.006040057 0.000430786 -0.005784865 -0.001564226 -0.000153658 0.006636978 0.001807710 -0.000167053 0.006190961 0.002989998 -0.000277146 -0.003783677 -0.013198014 0.000935434 0.006634935 -0.002047118 0.001383204 0.003915749 -0.008549905 -0.000850121 -0.000910966 0.006133615 0.002295413 -0.006487790 0.004499727 0.000097416 0.053897339 0.016099956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.345579914225 -844.345874589264 -0.000294675039 -844.345874066359 0.000000522905 -844.345874975000 -0.000000908641 -844.345877430896 -0.000002455896 -844.345877780594 -0.000000349698 -844.345877784142 -0.000000003548 -844.345877788511 -0.000000004369 -844.345877788838 -0.000000000327 -844.345877788859 -0.000000000021 -844.345877788844 0.000000000015 -844.345877789 11 8.316502264696e+02 -4.355007797658e+03 1.482838035424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585455. IVT= 152575 IEndB= 152575 NGot= 4160749568 MDV= 3919794509 LenX= 3919794509 LenY= 3919750387 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795445 -18.795415 -14.207284 -14.110093 -14.093191 -14.021536 -10.025350 -9.998899 -9.977305 -9.966485 -9.961550 -9.959621 -9.950411 -9.949043 -9.948505 -9.947788 -9.942618 -9.941471 -1.103704 -0.999115 -0.948230 -0.889080 -0.857020 -0.816805 -0.772171 -0.761865 -0.736965 -0.722444 -0.720286 -0.659947 -0.629173 -0.606350 -0.595273 -0.570882 -0.561759 -0.532266 -0.507349 -0.488023 -0.480970 -0.465142 -0.462427 -0.454669 -0.436614 -0.433733 -0.428158 -0.422917 -0.416374 -0.412018 -0.391961 -0.386955 -0.381076 -0.363458 -0.352392 -0.344639 -0.322573 -0.292668 -0.289115 -0.286619 -0.277259 -0.270389 -0.267202 -0.261211 -0.253786 -0.234674 -0.222010 -0.217675 -0.137698 -0.112826 -0.090408 -0.080683 -0.074900 -0.046233 -0.027500 0.004570 0.033722 0.034322 0.049690 0.064874 0.070796 0.074358 0.075618 0.096587 0.101072 0.105442 0.115538 0.127911 0.135084 0.146987 0.147329 0.158743 0.162721 0.169446 0.179994 0.191754 0.195611 0.202153 0.217432 0.240675 0.242133 0.247193 0.248506 0.255068 0.261042 0.282588 0.285779 0.299992 0.304097 0.308788 0.313296 0.313812 0.317279 0.321695 0.329095 0.331664 0.343919 0.348761 0.349752 0.354294 0.367518 0.371883 0.373410 0.376934 0.379539 0.379813 0.394473 0.398754 0.405268 0.423488 0.425871 0.429752 0.438851 0.441608 0.444635 0.457279 0.473194 0.502087 0.514489 0.519326 0.534807 0.550232 0.562745 0.563027 0.574466 0.584273 0.585471 0.603199 0.605425 0.608685 0.615718 0.618743 0.631568 0.658965 0.671570 0.677411 0.678159 0.692837 0.736320 0.751538 0.794004 0.819300 0.827453 0.871390 0.874722 0.886479 0.891191 0.900290 0.910040 0.927165 0.944962 0.961275 0.986423 1.010752 1.024152 1.061568 1.071658 1.103969 1.136477 1.167015 1.181197 1.232899 1.273558 1.303161 1.311000 1.351695 1.415481 1.432837 1.460635 1.520631 1.547328 1.748342 7.911079 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-0.06114 -0.01606 0.00042 0.07425 0.00398 -0.02104 0.00938 -0.00619 -0.01448 -0.10360 0.04830 -0.00135 0.00052 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21740 0.77760 1.34658 0.96709 1.34205 0.54864 0.22582 0.56457 0.01498 0.00977 0.01677 1.13276 0.85883 0.99036 0.93021 1.08608 1.15320 1.04715 0.30297 0.34055 0.37693 1.13276 0.85883 0.99042 0.93023 1.36709 0.87334 1.04597 0.45457 0.18887 0.37618 1.15910 0.83111 0.82494 0.76091 0.92675 0.97784 1.19915 0.11870 0.17165 0.45018 1.15969 0.83031 0.88646 0.72171 0.89800 1.11212 0.91734 -0.07211 0.22986 0.27249 1.15966 0.83047 0.89361 0.64668 0.99559 0.94989 0.96458 0.15851 0.06542 0.31512 1.15981 0.83028 0.89561 0.74555 1.13172 0.96661 0.81127 0.22854 -0.05632 0.28381 1.17441 0.81409 0.77356 0.29557 0.83821 0.94118 0.79035 -0.08652 -0.23479 0.18698 1.17436 0.81405 0.76592 0.35670 0.79874 0.92613 0.85978 -0.08839 -0.22193 0.22712 1.17432 0.81415 0.74595 0.55999 0.90546 0.93160 0.79771 0.07047 0.13945 0.25631 1.17432 0.81413 0.74927 0.54754 0.94666 0.90045 0.78719 0.09433 0.07724 0.24115 1.17439 0.81406 0.75682 0.55761 0.95416 0.92031 0.73682 0.12141 0.09415 0.20974 1.17439 0.81403 0.75608 0.56650 0.91088 0.96567 0.73335 0.05516 0.14669 0.21391 1.17434 0.81398 0.75735 0.39959 0.90741 0.90489 0.80055 -0.18890 -0.27667 0.21873 1.17457 0.81391 0.75569 0.74025 0.89682 0.75654 0.84473 0.07055 0.06420 0.24856 1.17442 0.81403 0.76055 0.53056 0.96164 0.90489 0.73300 0.14458 0.03619 0.21524 1.17441 0.81403 0.76412 0.54602 0.87806 0.95862 0.74560 0.15649 0.17154 0.21377 1.17440 0.81413 0.75705 0.51132 0.91372 0.94737 0.75284 -0.08968 0.15334 0.24099 1.17445 0.81418 0.77187 0.50191 0.95617 0.87791 0.73883 0.16629 0.10955 0.21626 0.51234 0.24846 0.51072 0.22109 0.50605 0.20524 0.50609 0.20655 0.48214 0.21262 0.51262 0.21867 0.51231 0.22724 0.51233 0.24860 0.51504 0.23351 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N N N N C C C C C C C C C C C C H H H H H H H H H -0.031273 -0.219056 -0.218268 -0.420315 0.044117 0.020456 0.003104 0.506954 0.387519 -0.395405 -0.332275 -0.339466 -0.336665 0.488714 -0.365828 -0.275090 -0.422675 -0.175495 -0.327424 0.239197 0.268186 0.288714 0.287365 0.305235 0.268712 0.260447 0.239062 0.251452 0.00000 -1.53951200e+00 -3.66794177e-01 -1.45630863e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9130 -0.9323 -0.0370 4.0227 -175.1668 -106.0290 -122.2323 -22.7443 -1.9222 0.8288 -40.6908 28.4470 12.2437 -22.7443 -1.9222 0.8288 -116.2734 75.6707 -5.0726 -11.6027 18.6690 -4.2768 39.1498 30.2630 -2.0977 -4.1057 -13501.8822 -1704.0922 -139.5933 -934.6000 -118.3126 -381.7451 -37.6392 -41.5052 -50.6940 -1965.5143 -1801.6778 -348.3029 -12.4488 -26.8028 -57.1397 0 -844.3458778 5.029E-9 5.002E-5 -30.2525843,21.1496581,9.1029262,-16.909843,-1.4291438,0.6161734 C01 [X(C12H9Br1N4O2)] -1.539512 -0.3667942 -0.0145631 @ 0.000024175 0.000044885 -0.000030771 -0.000071366 0.000085744 0.000009171 0.000008372 -0.000120115 -0.000007675 0.000149343 -0.000150972 -0.000008365 -0.000039963 0.000149764 -0.000039630 -0.000036040 0.000000337 0.000003211 0.000159121 -0.000072536 0.000008806 0.000019474 -0.000010052 0.000001294 0.000054771 0.000019838 0.000001273 0.000024152 0.000029533 -0.000001524 0.000045225 0.000006448 0.000001345 -0.000017286 -0.000021484 -0.000003610 -0.000038726 0.000007533 0.000004306 -0.000008154 0.000004278 -0.000014331 -0.000090472 -0.000075104 0.000087781 -0.000058824 -0.000022722 -0.000028672 -0.000106052 0.000100780 0.000002209 -0.000015667 -0.000062263 0.000002697 0.000044875 0.000059077 -0.000002878 -0.000025867 0.000019879 -0.000003460 -0.000008918 -0.000022004 -0.000002300 0.000002688 0.000028661 0.000001797 0.000018656 -0.000019122 0.000000931 -0.000033201 0.000055104 0.000012568 -0.000011435 -0.000013175 0.000012771 0.000009893 0.000012669 -0.000001346 -0.000014730 -0.000020692 0.000001789 0.000015957 -0.000014290 -0.000007388 312.0579999999998 AuxInfo=1/0/N:18,16,10,11,12,13,19,17,14,8,9,15,1,7,4,5,6,2,3/E:(3,4)(5,6)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:28BrO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s4;s6;s8;s8;s9s10;s9s11;;s1s5s14;s14;s7s14;s16;s7s18;s10;s11;s12;s13;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000053018 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H9BrN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0579999999998 0 1 AuxInfo=1/0/N:18,16,10,11,12,13,19,17,14,8,9,15,1,7,4,5,6,2,3/E:(3,4)(5,6)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:28BrO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s4;s6;s8;s8;s9s10;s9s11;;s1s5s14;s14;s7s14;s16;s7s18;s10;s11;s12;s13;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8888.inp" -scrdir="/scratch/" chk=000053018-Freq.chk nprocshared=8 mem=31GB #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 000053018 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 79 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 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 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| 0.000181 0.000062 0.059734 0.015003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.024546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.1736481794 209 487 209 66 66 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0579999999998 AuxInfo=1/0/N:18,16,10,11,12,13,19,17,14,8,9,15,1,7,4,5,6,2,3/E:(3,4)(5,6)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:28BrO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s4;s6;s8;s8;s9s10;s9s11;;s1s5s14;s14;s7s14;s16;s7s18;s10;s11;s12;s13;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.366187 0.000000 9.521405 2.285017 0.000000 3.123940 6.383906 6.397545 0.000000 2.906750 7.376282 7.026761 1.358320 0.000000 8.767067 1.294828 1.294744 5.678570 6.511274 0.000000 4.597954 12.199755 11.517695 6.130237 4.890029 11.228755 0.000000 4.512697 5.018451 5.017537 1.402035 2.406350 4.276983 7.294555 0.000000 7.299352 2.374479 2.374669 4.206177 5.066241 1.472436 9.842433 2.804547 0.000000 5.211366 4.175911 4.802893 2.426605 3.684680 3.772538 8.546533 1.424164 2.428757 0.000000 5.505251 4.807250 4.178629 2.464943 2.852233 3.776360 7.452858 1.423008 2.433349 2.467872 0.000000 6.606534 2.774442 3.652317 3.712786 4.852996 2.491144 9.742540 2.448473 1.414725 1.402044 2.841974 0.000000 6.839322 3.653204 2.776839 3.735257 4.253313 2.492484 8.797874 2.443580 1.414965 2.834523 1.402223 2.467589 0.000000 3.012934 9.759349 9.189816 3.703530 2.433530 8.821348 2.457741 4.836944 7.413217 6.103532 5.057842 7.285094 6.432998 0.000000 2.036619 8.627675 8.326430 2.343527 1.299850 7.797671 3.808558 3.616548 6.343989 4.770131 4.150502 6.031048 5.552232 1.469445 0.000000 4.357132 9.677630 8.782448 4.234378 2.878173 8.613469 2.839904 5.059476 7.303403 6.448353 4.870502 7.449557 6.133442 1.427967 2.500617 0.000000 3.253656 11.109088 10.605923 4.890422 3.735154 10.206936 1.362958 6.130574 8.782306 7.316997 6.458701 8.564460 7.842772 1.424033 2.546959 2.436264 0.000000 5.449521 10.934976 9.880011 5.639167 4.282125 9.822381 2.443108 6.439941 8.568633 7.839363 6.141942 8.802121 7.329991 2.444617 3.784223 1.405360 2.769464 0.000000 5.507714 12.107292 11.179960 6.419027 5.082492 11.043134 1.364605 7.405879 9.732841 8.754715 7.300590 9.830163 8.559775 2.789849 4.259293 2.431331 2.335416 1.416675 0.000000 4.880394 4.834925 5.774778 2.654724 4.011654 4.655645 8.692309 2.190126 3.425022 1.096275 3.461042 2.167027 3.930784 6.315571 4.886652 6.880699 7.393943 8.286034 9.063633 0.000000 5.405978 5.782879 4.848525 2.700835 2.527637 4.665628 6.669260 2.176683 3.432144 3.451622 1.092108 3.933901 2.176031 4.375035 3.740929 3.961344 5.798658 5.159959 6.384795 4.355587 0.000000 7.310647 2.429705 3.975844 4.606113 5.826748 2.690188 10.709572 3.450252 2.170335 2.182436 3.934481 1.092898 3.448002 8.258012 6.948676 8.495936 9.494697 9.860724 10.855960 2.518824 5.026520 0.000000 7.680204 3.974123 2.429157 4.640268 4.938824 2.688474 9.165579 3.445812 2.168351 3.927191 2.181523 3.446605 1.093124 6.907808 6.211685 6.390337 8.331663 7.455678 8.768909 5.023460 2.534025 4.331854 0.000000 2.589577 6.783842 7.094715 1.031525 2.060346 6.243520 6.341575 2.117811 4.793142 2.621823 3.395636 4.018535 4.559004 4.042897 2.576594 4.848134 5.019337 6.228159 6.830373 2.402513 3.727623 4.738412 5.533227 0.000000 4.727205 8.751340 7.745014 3.817098 2.549922 7.643003 3.933286 4.378710 6.386132 5.800155 3.963140 6.670165 5.151510 2.183460 2.704177 1.093436 3.431616 2.183827 3.435244 6.374304 2.978322 7.743454 5.336147 4.610119 0.000000 2.739168 11.409551 11.113163 5.048634 4.097839 10.600508 2.085094 6.391135 9.144416 7.438124 6.934690 8.760615 8.336367 2.193835 2.803465 3.441071 1.094429 3.863171 3.305905 7.352533 6.410781 9.616114 8.932793 4.950986 4.355816 0.000000 6.456952 11.102262 9.841007 6.290911 4.962168 9.926860 3.421925 6.912204 8.771953 8.334337 6.396825 9.170400 7.452409 3.445657 4.676113 2.178865 3.863060 1.094251 2.182791 8.891544 5.343113 10.252101 7.417035 6.987249 2.534433 4.956223 0.000000 6.539978 13.095805 12.073650 7.506090 6.163924 12.001857 2.090738 8.464384 10.723838 9.826237 8.291113 10.875729 9.510725 3.884747 5.354140 3.434259 3.308777 2.193787 1.095531 10.153856 7.336294 11.911871 9.648861 7.925871 4.359605 4.170361 2.534011 0.000000 C12H9BrN4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0579999999998 AuxInfo=1/0/N:18,16,10,11,12,13,19,17,14,8,9,15,1,7,4,5,6,2,3/E:(3,4)(5,6)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:28BrO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s3;;s4;s6;s8;s8;s9s10;s9s11;;s1s5s14;s14;s7s14;s16;s7s18;s10;s11;s12;s13;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5749934 0.1128572 0.0943414 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= 8646 NPrTT= 44664 LenC2= 7146 LenP2D= 23407. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 4.76D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 28 MxSgA2= 28. 1 Closed 1 1 1 -843.998965931658 -843.865538176694 0.133427754963 -844.251945262675 -0.386407085980 -844.277888243242 -0.025942980568 -844.330383674555 -0.052495431313 -844.333491184039 -0.003107509484 -844.343766796576 -0.010275612537 -844.345758317919 -0.001991521343 -844.345927532736 -0.000169214817 -844.345951971128 -0.000024438392 -844.345952763419 -0.000000792292 -844.345952923070 -0.000000159651 -844.345952950237 -0.000000027167 -844.345952951702 -0.000000001465 -844.345952951974 -0.000000000272 -844.345952952021 -0.000000000047 -844.345952952042 -0.000000000020 -844.345952952 17 8.316498422685e+02 -4.355006958916e+03 1.482837515516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585795. IVT= 152915 IEndB= 152915 NGot= 4160749568 MDV= 3919794169 LenX= 3919794169 LenY= 3919750047 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749075 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245441499. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 2.05D+03 3.94D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 6.55D+02 6.37D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 2.28D+00 2.42D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 3.24D-03 6.87D-03. 78 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 8.13D-07 1.10D-04. 24 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 6.93D-11 1.09D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 2.63D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.963 -13.943 219.296 0.323 0.117 65.249 906.773 -3.654 516.340 1.246 0.163 95.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1232.900S 2017-05-18T02:28:50.000+02:00 -18.79545 -18.79541 -14.20728 -14.11009 -14.09319 -14.02154 -10.02536 -9.99891 -9.97731 -9.96649 -9.96156 -9.95963 -9.95042 -9.94906 -9.94852 -9.94780 -9.94264 -9.94148 -1.10370 -0.99911 -0.94823 -0.88908 -0.85703 -0.81682 -0.77217 -0.76187 -0.73697 -0.72245 -0.72029 -0.65995 -0.62917 -0.60635 -0.59528 -0.57089 -0.56176 -0.53228 -0.50735 -0.48802 -0.48097 -0.46514 -0.46243 -0.45467 -0.43662 -0.43374 -0.42816 -0.42292 -0.41638 -0.41202 -0.39197 -0.38697 -0.38108 -0.36347 -0.35240 -0.34465 -0.32258 -0.29267 -0.28912 -0.28663 -0.27726 -0.27039 -0.26720 -0.26121 -0.25379 -0.23467 -0.22201 -0.21767 -0.13770 -0.11283 -0.09041 -0.08069 -0.07491 -0.04624 -0.02750 0.00455 0.03368 0.03424 0.04966 0.06486 0.07079 0.07435 0.07561 0.09657 0.10106 0.10543 0.11553 0.12790 0.13507 0.14698 0.14732 0.15873 0.16270 0.16941 0.17998 0.19173 0.19558 0.20214 0.21742 0.24065 0.24197 0.24710 0.24850 0.25505 0.26103 0.28254 0.28576 0.30001 0.30410 0.30876 0.31330 0.31377 0.31727 0.32169 0.32905 0.33165 0.34388 0.34876 0.34973 0.35428 0.36750 0.37164 0.37340 0.37691 0.37953 0.37980 0.39446 0.39873 0.40522 0.42347 0.42584 0.42975 0.43884 0.44159 0.44464 0.45730 0.47318 0.50209 0.51446 0.51931 0.53480 0.55022 0.56275 0.56304 0.57448 0.58428 0.58547 0.60323 0.60544 0.60870 0.61570 0.61877 0.63160 0.65901 0.67160 0.67742 0.67816 0.69285 0.73631 0.75152 0.79401 0.81932 0.82747 0.87138 0.87471 0.88641 0.89119 0.90028 0.91004 0.92716 0.94493 0.96126 0.98642 1.01076 1.02413 1.06156 1.07162 1.10392 1.13645 1.16700 1.18117 1.23287 1.27353 1.30315 1.31099 1.35168 1.41549 1.43284 1.46063 1.52065 1.54734 1.74834 7.91105 22.22830 22.28208 22.45380 22.50727 22.53580 22.54538 22.57463 22.58584 22.63539 22.67603 22.69341 22.73515 31.34534 31.42425 31.49205 31.51816 41.45174 41.55969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N N N N C C C C C C C C C C C C H H H H H H H H H -0.031186 -0.219070 -0.218252 -0.420239 0.044145 0.020433 0.003181 0.506882 0.387732 -0.395424 -0.332389 -0.339566 -0.336736 0.488632 -0.365905 -0.274990 -0.422737 -0.175433 -0.327552 0.239221 0.268231 0.288752 0.287400 0.305229 0.268664 0.260447 0.239060 0.251471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N N N N C C C C C C C C C C C C -0.031186 -0.219070 -0.218252 -0.115010 0.044145 0.020433 0.003181 0.506882 0.387732 -0.156203 -0.064159 -0.050813 -0.049337 0.488632 -0.365905 -0.006327 -0.162290 0.063626 -0.076081 0.00000 -1.57075198e+00 -1.93865436e-01 1.65439624e-02 4.44962956e+02 -1.39432078e+01 2.19295705e+02 3.22647041e-01 1.16994526e-01 6.52486186e+01 0.0002 0.0004 0.0005 4.0428 7.3934 9.0702 26.0782 35.1299 40.2980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9531 35.0497 40.2077 42.7612 77.2163 102.5609 128.9408 136.4564 153.2492 210.1914 256.3470 266.8813 280.2047 310.8991 383.0536 391.8820 417.8131 441.7648 447.3156 498.5958 512.3772 558.4325 563.6581 609.7041 624.8020 643.3136 656.6350 664.6764 673.7815 711.4352 733.3060 772.6609 818.9297 827.6851 829.8287 858.4678 894.3031 918.9981 950.5396 981.7656 994.1433 994.7971 997.2435 998.1148 1028.4203 1084.7728 1096.8990 1114.2904 1129.8766 1171.7280 1202.4009 1222.5895 1247.7846 1287.1296 1307.6593 1312.5444 1338.0562 1353.6675 1398.6284 1406.2389 1437.8862 1455.9013 1480.2459 1513.8998 1537.0572 1570.4940 1593.1245 1609.9799 1619.0530 3135.8675 3139.3875 3153.7380 3159.6182 3174.6826 3178.9001 3185.2790 3192.6760 3384.4076 4.5716 6.6918 10.3023 8.4626 6.3295 6.7716 13.5103 10.4922 5.5785 10.0861 6.5410 5.1576 7.3437 4.8564 3.0749 8.5946 3.0000 7.7433 4.7281 2.9919 7.0420 5.4989 8.1376 8.2068 7.1968 1.3145 7.8604 4.6900 7.9059 1.9464 4.6987 8.6211 1.5955 6.4038 1.2960 1.6171 6.7116 1.4124 1.4803 1.3360 2.9350 1.3637 1.3567 3.9643 3.2312 3.2889 2.9642 1.3521 1.6734 1.3652 1.3845 5.1735 3.2756 1.3858 3.9551 2.7737 1.2781 8.0909 4.3908 2.2399 4.6756 2.0979 2.0199 2.6482 5.1416 5.9716 7.1748 8.6549 7.1498 1.0909 1.0883 1.0913 1.0926 1.0886 1.0994 1.0947 1.0969 1.0754 0.0018 0.0048 0.0098 0.0091 0.0222 0.0420 0.1323 0.1151 0.0772 0.2625 0.2532 0.2164 0.3397 0.2766 0.2658 0.7777 0.3086 0.8903 0.5574 0.4382 1.0892 1.0103 1.5233 1.7975 1.6553 0.3205 1.9968 1.2208 2.1147 0.5804 1.4887 3.0324 0.6304 2.5847 0.5258 0.7022 3.1626 0.7028 0.7880 0.7587 1.7091 0.7951 0.7949 2.3269 2.0135 2.2802 2.1013 0.9891 1.2587 1.1043 1.1793 4.5561 3.0049 1.3527 3.9847 2.8154 1.3483 8.7351 5.0605 2.6097 5.6956 2.6199 2.6076 3.5760 7.1570 8.6779 10.7290 13.2176 11.0425 6.3204 6.3195 6.3952 6.4265 6.4642 6.5459 6.5440 6.5877 7.2578 3.2656 0.6023 0.7720 2.5259 0.1517 1.8561 0.1921 3.6305 0.2740 1.7396 13.7388 1.3651 5.6591 3.4485 0.5500 5.2839 0.3428 7.5776 5.5667 21.1617 6.7631 3.3458 3.2786 5.7902 5.4736 72.5242 57.8373 25.0591 1.8529 33.9329 4.5687 20.0582 37.7989 39.5360 12.0634 76.9647 118.3902 3.4935 2.4223 1.2795 1.7623 0.6194 0.1851 36.7100 30.7287 141.7639 54.3094 19.9333 51.0865 231.8487 3.4960 738.1107 69.1844 33.0295 39.3722 85.9055 12.8478 64.1517 111.7429 22.9926 20.3126 22.6181 4.4691 236.9252 26.3103 0.0005 88.7480 276.6960 311.2815 7.8860 6.2639 9.8575 10.9679 0.6998 13.0419 1.2641 3.7476 52.2112 35 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.23 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 0.18 0.00 0.00 -0.08 0.01 0.00 -0.45 -0.01 0.00 0.42 0.01 0.01 -0.44 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.36 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.25 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.14 0.01 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.24 0.00 0.00 -0.40 0.00 0.00 0.32 0.00 0.00 -0.34 0.00 0.00 -0.03 0.01 0.00 -0.18 0.00 0.00 0.20 0.01 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 -0.29 0.00 0.00 -0.25 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 -0.27 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.04 0.00 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