Gaussian 09 GINC-KIMIK2123 CBGUSER 000088272 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.9996999999999 0 1 AuxInfo=1/0/N:8,4,10,7,11,6,3,9,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s1s6;s7;s9s10;s4;s4;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16874.inp" -scrdir="/scratch/" chk=000088272.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 000088272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 (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 1 2 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 10 10 11 9 5 5 6 7 5 8 12 13 9 14 10 15 16 17 18 11 11 19 20 1.8899 1.2483 1.4541 1.395 1.3948 1.5393 1.5206 1.0955 1.0954 1.395 1.0876 1.3948 1.0853 1.0949 1.0943 1.095 1.3949 1.3949 1.0862 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 6 5 5 5 8 8 12 2 2 3 3 3 9 3 3 10 4 4 4 16 16 17 1 1 6 7 7 11 9 9 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 8 12 13 12 13 13 3 4 4 9 14 14 10 15 15 16 17 18 17 18 18 6 11 11 11 19 19 10 20 20 120.0314 119.9679 120.0006 113.5514 108.4846 108.5181 108.4398 108.2918 109.5057 120.8007 119.2501 119.9492 119.9921 120.5137 119.4942 120.01 122.5893 117.4007 110.9762 110.417 110.9806 108.255 107.8448 108.2598 120.0413 119.9602 119.9984 119.9925 120.0364 119.971 120.0063 120.927 119.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 3 3 14 14 3 3 15 15 1 1 6 6 7 7 19 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 4 2 4 9 14 9 14 10 15 10 15 2 3 2 3 2 3 16 17 18 16 17 18 16 17 18 1 11 1 11 11 19 11 19 10 20 10 20 9 20 9 20 0.0378 179.9924 -179.9515 0.0031 -179.9893 0.006 0.0 179.9953 179.994 0.0396 0.0048 -179.9496 -0.7723 179.2724 119.8605 -60.0948 -121.241 58.8037 60.071 -179.8842 -59.8306 -60.587 59.4578 179.5114 -179.3326 -59.2878 60.7658 -179.9799 -0.0095 0.0247 179.9952 0.0 -179.9857 179.9567 -0.029 179.9847 -0.0274 0.0142 -179.9978 -0.0095 -179.9976 179.9762 -0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3486 NPrTT= 17448 LenC2= 3354 LenP2D= 11905. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 7.55D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00493 0.00693 0.01373 0.01913 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.03935 0.05017 0.05629 0.05669 0.09388 0.12893 0.13820 0.16000 0.16000 0.16000 0.16013 0.16048 0.16162 0.17707 0.21609 0.22011 0.22481 0.23595 0.24550 0.25009 0.25060 0.26568 0.29103 0.30408 0.34070 0.34195 0.34248 0.34261 0.34363 0.35123 0.35157 0.35261 0.35461 0.37612 0.42383 0.42662 0.45616 0.46476 0.46510 0.49476 0.83393 RFO step: Lambda=-1.03413744D-06. 1 2 3 0.00155857 0.00000292 0.00000000 0.00000159 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.71216 2.38992 2.85403 2.68675 2.68438 2.89395 2.90643 2.09703 2.09683 2.65148 2.06795 2.66628 2.06794 2.08475 2.08746 2.08478 2.66940 2.67249 2.06947 2.06715 2.05196 2.14578 2.08545 1.97503 1.89066 1.89106 1.92947 1.92963 1.84264 2.09841 2.11459 2.07018 2.08436 2.06459 2.13423 2.09654 2.10171 2.08494 1.93566 1.92902 1.93573 1.89682 1.86817 1.89674 2.08206 2.07722 2.12391 2.10501 2.09853 2.07965 2.07111 2.10540 2.10667 0.00185 -3.14089 -3.13980 0.00064 3.14152 -0.00011 -0.00001 3.14155 -3.14155 0.00002 -0.00002 3.14155 -0.00227 3.14049 2.14361 -0.99682 -2.14865 0.99411 1.03665 3.14157 -1.03675 -1.08759 1.01733 3.12220 -3.12166 -1.01674 1.08813 -3.14151 0.00003 0.00012 -3.14152 0.00003 -3.14156 -3.14154 0.00007 3.14152 -0.00003 -0.00002 -3.14157 -0.00001 3.14154 3.14158 -0.00006 0.00011 -0.00033 -0.00002 0.00011 -0.00037 0.00007 -0.00011 -0.00005 0.00000 0.00000 -0.00005 0.00017 0.00001 -0.00002 -0.00011 -0.00002 0.00005 -0.00002 -0.00005 -0.00004 0.00006 -0.00018 0.00012 0.00015 -0.00001 0.00000 -0.00009 -0.00009 0.00004 -0.00007 0.00018 -0.00011 -0.00008 0.00002 0.00005 0.00002 0.00010 -0.00011 0.00008 -0.00003 0.00007 -0.00004 -0.00005 -0.00003 0.00010 -0.00006 -0.00004 -0.00008 0.00000 0.00008 0.00006 -0.00001 -0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00076 -0.00044 0.00015 0.00029 -0.00085 0.00007 -0.00039 -0.00012 0.00003 -0.00009 -0.00017 0.00033 0.00000 -0.00006 -0.00034 -0.00007 0.00009 -0.00004 -0.00015 -0.00014 0.00013 -0.00060 0.00047 0.00082 0.00022 0.00026 -0.00062 -0.00061 -0.00011 -0.00032 0.00073 -0.00041 -0.00043 -0.00001 0.00045 0.00005 0.00058 -0.00063 0.00048 -0.00024 0.00043 -0.00031 -0.00011 -0.00028 0.00032 -0.00036 0.00003 -0.00036 -0.00005 0.00041 0.00024 -0.00003 -0.00021 -0.00312 0.00221 -0.00301 0.00233 0.00012 0.00010 0.00001 -0.00001 -0.00017 -0.00005 -0.00006 0.00006 0.00339 -0.00200 0.00331 -0.00208 0.00343 -0.00196 0.00003 -0.00020 -0.00043 -0.00038 -0.00061 -0.00083 0.00050 0.00027 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00009 0.00005 -0.00003 -0.00007 0.00005 -0.00001 0.00002 -0.00003 -0.00007 -0.00002 -0.00003 0.00002 0.00077 -0.00045 0.00017 0.00029 -0.00086 0.00005 -0.00039 -0.00011 0.00003 -0.00010 -0.00017 0.00032 0.00000 -0.00006 -0.00034 -0.00008 0.00008 -0.00004 -0.00015 -0.00015 0.00012 -0.00059 0.00047 0.00083 0.00022 0.00026 -0.00061 -0.00061 -0.00012 -0.00033 0.00073 -0.00041 -0.00045 -0.00002 0.00047 0.00005 0.00058 -0.00063 0.00048 -0.00023 0.00043 -0.00031 -0.00011 -0.00028 0.00032 -0.00037 0.00005 -0.00036 -0.00005 0.00041 0.00023 -0.00003 -0.00020 -0.00312 0.00221 -0.00300 0.00232 0.00012 0.00010 0.00001 -0.00001 -0.00017 -0.00005 -0.00006 0.00006 0.00338 -0.00200 0.00332 -0.00206 0.00342 -0.00197 0.00003 -0.00020 -0.00042 -0.00039 -0.00062 -0.00084 0.00050 0.00028 0.00005 -0.00002 0.00001 0.00000 0.00003 0.00009 0.00005 -0.00003 -0.00007 0.00005 -0.00001 0.00002 -0.00003 -0.00007 -0.00002 -0.00003 0.00002 3.71293 2.38948 2.85420 2.68704 2.68353 2.89399 2.90604 2.09692 2.09685 2.65138 2.06778 2.66661 2.06794 2.08469 2.08712 2.08471 2.66949 2.67245 2.06932 2.06700 2.05207 2.14519 2.08592 1.97586 1.89088 1.89132 1.92886 1.92902 1.84252 2.09808 2.11532 2.06977 2.08392 2.06457 2.13470 2.09659 2.10228 2.08432 1.93614 1.92880 1.93616 1.89651 1.86807 1.89646 2.08238 2.07685 2.12396 2.10465 2.09848 2.08006 2.07134 2.10537 2.10647 -0.00126 -3.13868 3.14038 0.00296 -3.14154 -0.00001 0.00000 3.14154 3.14146 -0.00004 -0.00008 -3.14158 0.00111 3.13849 2.14693 -0.99888 -2.14523 0.99214 1.03668 3.14137 -1.03717 -1.08798 1.01672 3.12136 -3.12116 -1.01646 1.08818 -3.14153 0.00004 0.00012 -3.14150 0.00012 -3.14150 -3.14157 0.00000 3.14157 -0.00003 0.00000 3.14159 -0.00008 3.14152 3.14154 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000078 0.004982 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193646e-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 1 2 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 10 10 11 9 5 5 6 7 5 8 12 13 9 14 10 15 16 17 18 11 11 19 20 1.9644 1.2647 1.5103 1.4218 1.4205 1.5314 1.538 1.1097 1.1096 1.4031 1.0943 1.4109 1.0943 1.1032 1.1046 1.1032 1.4126 1.4142 1.0951 1.0939 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = 0.0002|-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 = -0.0001|-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 5 5 6 5 5 5 8 8 12 2 2 3 3 3 9 3 3 10 4 4 4 16 16 17 1 1 6 7 7 11 9 9 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 8 12 13 12 13 13 3 4 4 9 14 14 10 15 15 16 17 18 17 18 18 6 11 11 11 19 19 10 20 20 117.5685 122.9442 119.4873 113.1609 108.3267 108.3498 110.5506 110.5597 105.5757 120.2301 121.1573 118.6126 119.4252 118.2923 122.2825 120.1227 120.4189 119.4584 110.9052 110.525 110.9091 108.6799 107.0385 108.6753 119.2933 119.0157 121.6909 120.6079 120.237 119.1551 118.666 120.6307 120.7033 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 7 5 5 7 7 5 5 6 6 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 3 3 14 14 3 3 15 15 1 1 6 6 7 7 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 4 2 4 9 14 9 14 10 15 10 15 2 3 2 3 2 3 16 17 18 16 17 18 16 17 18 1 11 1 11 11 19 11 19 10 20 10 20 9 20 9 0.1062 -179.9599 180.1027 0.0365 -180.0041 -0.0061 -0.0007 179.9973 180.0026 0.0009 -0.001 -180.0027 -0.1302 179.9366 122.8198 -57.1134 -123.1086 56.9582 59.3955 179.9987 -59.4012 -62.3144 58.2889 178.8889 -178.8581 -58.2548 62.3453 -179.9951 0.0019 0.0069 -179.996 0.0016 -179.9979 -179.9967 0.0038 179.9957 -0.0015 -0.0013 180.0014 -0.0005 179.9968 179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.9996999999999 AuxInfo=1/0/N:8,4,10,7,11,6,3,9,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s1s6;s7;s9s10;s4;s4;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.430157 0.000000 4.161883 2.351898 0.000000 6.718326 2.409450 2.592030 0.000000 5.317656 1.248289 1.454076 1.539303 0.000000 2.856100 2.794690 1.394952 3.871603 2.467899 0.000000 4.679597 3.603497 1.394838 2.921981 2.467012 2.416037 0.000000 7.870106 2.773692 3.910986 1.520617 2.559742 5.026651 4.430593 0.000000 1.889889 4.188546 2.416057 5.007895 3.746836 1.394981 2.789709 6.290709 0.000000 4.161085 4.766369 2.416012 4.315874 3.746192 2.789934 1.394792 5.825332 2.416103 0.000000 2.854901 4.999694 2.789707 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-0.04526 -0.01478 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21291 0.79475 1.12475 1.19290 1.35779 0.31207 0.36945 0.54317 0.01726 0.01749 0.01841 1.13251 0.85917 0.97482 0.86496 1.34670 1.08545 0.94455 0.43968 0.21508 0.34919 1.17430 0.81378 0.76114 0.40071 0.92264 0.93303 0.79222 -0.08016 -0.27130 0.22613 1.17422 0.81416 0.72654 0.62396 0.87106 0.90338 0.92457 0.08533 0.17142 0.18906 1.17459 0.81372 0.79359 0.33316 0.94370 0.87186 0.66593 0.04010 0.06434 0.17582 1.17434 0.81391 0.75521 0.53891 0.90868 0.97680 0.74662 -0.00833 0.21128 0.18483 1.17434 0.81396 0.75369 0.55603 0.94704 0.93902 0.74900 0.08092 0.09405 0.23655 1.17420 0.81433 0.72448 0.68592 0.86674 0.92161 0.93892 0.14370 0.17454 0.24567 1.17443 0.81398 0.74524 0.67023 0.86788 0.88712 0.81967 -0.01595 -0.00314 0.28002 1.17437 0.81406 0.75580 0.51449 0.92321 0.94828 0.75647 -0.03802 0.15801 0.23667 1.17438 0.81404 0.75930 0.50646 0.95929 0.91018 0.75530 0.15623 -0.07405 0.21046 0.51375 0.25422 0.51396 0.25511 0.50931 0.19389 0.52114 0.21847 0.51226 0.25529 0.51491 0.27202 0.51228 0.25588 0.51875 0.23827 0.51601 0.22706 -0.0282 4.1125 0.0003 4.1125 -72.7075 -73.0195 -75.6699 -2.6139 -0.0070 0.0166 1.0915 0.7795 -1.8709 -2.6139 -0.0070 0.0166 -79.6186 57.1770 0.1592 -9.5675 34.2773 0.0514 -34.0622 10.2236 0.0218 -0.0387 -2925.9256 -710.8216 -99.1981 150.5709 -0.1670 148.2823 -0.1527 0.1264 -0.1159 -604.2061 -521.3676 -147.0487 -0.0198 0.0207 56.2004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.9996999999999 AuxInfo=1/0/N:8,4,10,7,11,6,3,9,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s1s6;s7;s9s10;s4;s4;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.474114 0.000000 4.253468 2.409095 0.000000 6.814633 2.439013 2.615605 0.000000 5.415763 1.264692 1.510289 1.531410 0.000000 2.919705 2.810038 1.421765 3.899262 2.507976 0.000000 4.774732 3.707292 1.420514 3.020009 2.575316 2.455103 0.000000 7.966916 2.810329 3.960346 1.538016 2.561930 5.068900 4.547229 0.000000 1.964388 4.212793 2.439311 5.054520 3.801937 1.403104 2.810349 6.349693 0.000000 4.244858 4.862711 2.453628 4.430945 3.858933 2.828486 1.410937 5.956932 2.431469 0.000000 2.923375 5.080376 2.843916 5.293703 4.353197 2.458973 2.454119 6.747458 1.412588 1.414222 0.000000 7.020185 3.152998 2.851235 1.109700 2.155310 4.185167 2.916547 2.189789 5.193538 4.260935 5.249506 0.000000 7.019130 3.154713 2.850450 1.109592 2.155531 4.184406 2.915180 2.189824 5.192410 4.259387 5.248064 1.767449 0.000000 3.052192 2.439704 2.166515 4.190004 2.665948 1.094311 3.436306 5.089243 2.192339 3.922511 3.460586 4.618552 4.618179 0.000000 5.868972 4.067751 2.188490 2.657153 2.814594 3.451151 1.094307 4.171432 3.904607 2.169540 3.439975 2.374606 2.373186 4.342858 0.000000 8.034532 2.767580 4.259658 2.189387 2.826329 5.214871 5.000161 1.103200 6.536872 6.379506 7.056431 2.556306 3.109820 5.095741 4.741673 0.000000 8.924694 3.904267 4.789271 2.185652 3.514938 6.007195 5.129329 1.104638 7.222088 6.528351 7.468961 2.525557 2.525426 6.123529 4.540495 1.793847 0.000000 8.033526 2.769286 4.259152 2.189451 2.826441 5.214199 4.999501 1.103219 6.535959 6.378611 7.055427 3.109889 2.556654 5.095248 4.741174 1.774086 1.793810 0.000000 5.093117 5.838126 3.447755 5.070778 4.750003 3.923577 2.178582 6.607726 3.422589 1.095116 2.169865 4.771645 4.769993 5.017627 2.500595 7.093092 7.039287 7.092171 0.000000 3.024161 6.148010 3.937790 6.363455 5.446885 3.447734 3.447590 7.831185 2.183248 2.185495 1.093887 6.273786 6.272242 4.365431 4.344821 8.141224 8.529499 8.140113 2.506316 0.000000 1.8444774 0.3319064 0.2822826 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 3486 NPrTT= 17448 LenC2= 3340 LenP2D= 11835. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 8.94D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -436.162810821560 -436.152268726556 0.010542095004 -436.307568317648 -0.155299591092 -436.287921855767 0.019646461881 -436.370189126077 -0.082267270310 -436.385698661925 -0.015509535848 -436.386376316112 -0.000677654187 -436.386501366617 -0.000125050506 -436.386513537768 -0.000012171151 -436.386514962168 -0.000001424400 -436.386515056611 -0.000000094443 -436.386515074397 -0.000000017786 -436.386515075338 -0.000000000942 -436.386515075385 -0.000000000047 -436.386515075383 0.000000000003 -436.386515075 15 4.259395555602e+02 -2.079151264281e+03 6.825181423351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36327059. IVT= 70319 IEndB= 70319 NGot= 4160749568 MDV= 4125520945 LenX= 4125520945 LenY= 4125503863 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.11023573e-02 1.61796320e+00 1.37503640e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019597782 -0.016762596 -0.000017823 -0.004316202 -0.027526825 -0.000005164 0.000788564 0.009759353 0.000011756 0.003863094 -0.005957697 -0.000427195 -0.028219445 0.004751539 0.000104681 0.010676919 -0.016623859 -0.000006922 0.002526479 0.018400652 0.000045545 -0.002250138 -0.004852995 0.000189152 -0.013243013 0.006103839 -0.000021472 -0.000955408 0.007134225 0.000022416 0.015570457 0.009071918 -0.000008800 0.003489157 0.008745117 0.003597449 0.003609395 0.008886190 -0.003350138 -0.005337320 -0.003658119 0.000006042 -0.006862515 0.000572578 -0.000006270 -0.001204668 -0.004414729 0.003300683 -0.004774581 0.005149833 0.000003590 -0.001123540 -0.004328048 -0.003415897 0.002260095 0.005439680 -0.000008723 0.005904887 0.000109945 -0.000012911 0.028219445 0.008402829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -436.394835757790 -436.394860775130 -0.000025017339 -436.394855320808 0.000005454321 -436.394864372029 -0.000009051221 -436.394864640064 -0.000000268035 -436.394864660977 -0.000000020913 -436.394864666285 -0.000000005307 -436.394864667356 -0.000000001071 -436.394864667392 -0.000000000036 -436.394864667396 -0.000000000004 -436.394864667396 0.000000000000 -436.394864667 11 4.253155239985e+02 -2.062456946275e+03 6.745320163204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36327059. IVT= 70319 IEndB= 70319 NGot= 4160749568 MDV= 4125520945 LenX= 4125520945 LenY= 4125503863 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= 8385 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 O O O O O O O O O O O O O O O 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 -18.763479 -9.998632 -9.976790 -9.939909 -9.939300 -9.935512 -9.934941 -9.932150 -9.916761 -9.889117 -0.958679 -0.814819 -0.760976 -0.721368 -0.704418 -0.684015 -0.612560 -0.569287 -0.562595 -0.497587 -0.475239 -0.441375 -0.426453 -0.422795 -0.409244 -0.394152 -0.376667 -0.367148 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-0.00008 -0.00003 -0.08693 0.00014 0.12830 -0.00010 0.06683 -0.55254 0.20910 0.00080 -0.57652 -0.14268 -0.43090 -0.25891 0.00097 0.64270 0.51103 -0.51018 0.00927 0.16721 -0.11274 -0.50801 -0.15689 -0.46056 0.00074 0.00028 -0.56104 -0.01977 0.00017 0.33253 -0.00061 -1.61511 -0.14206 -0.00580 -2.35278 -0.61653 0.56077 0.00119 -0.74730 0.51168 0.00512 -0.48499 -1.43512 0.00166 -0.32252 1.38531 0.00945 -0.01044 0.61117 0.11781 0.64608 -1.60567 -1.78182 -0.03535 0.63131 2.07138 -0.29911 -0.25042 0.00064 -0.83733 0.16853 -0.35382 0.80211 0.73229 -0.99455 -1.50763 -0.08019 0.00611 0.00005 0.01203 -1.72707 -2.10150 -0.01713 -1.24312 -0.01198 -2.54833 -0.62625 2.75738 0.10956 -0.16144 -0.01960 0.00752 -0.10581 -0.02269 -0.06721 0.03871 0.05892 0.04187 0.06886 0.02291 -0.00001 -0.00012 -0.00041 -0.00015 -0.00011 -0.00027 0.00014 -0.00005 -0.00007 -0.00002 0.00040 0.03542 0.00597 -0.04320 -0.04752 -0.03243 -0.07497 -0.06886 -0.03062 -0.02700 0.14809 0.09785 -0.09658 -0.00001 0.05345 0.01715 0.08852 0.00002 -0.15812 -0.00047 -0.04819 0.07278 -0.00656 -0.00002 -0.00001 -0.00823 0.00001 0.00000 -0.00156 0.00001 -0.00001 -0.05234 0.00000 0.00589 0.00002 0.02272 -0.03833 0.01188 0.00003 -0.02325 -0.07517 0.02031 -0.05760 0.00006 0.03510 0.03387 0.04461 -0.00074 -0.04155 -0.05492 -0.13037 0.01111 -0.02341 0.00001 0.00012 0.06636 -0.04123 0.00017 -0.03138 -0.00019 -0.06436 0.09590 0.00030 0.11933 0.00597 0.01608 0.00005 0.00183 0.06913 -0.00033 0.04410 0.01553 0.00008 0.00263 0.06807 0.00041 -0.00001 -0.01232 0.07616 -0.10981 -0.08304 0.02970 -0.01541 -0.04327 0.07837 -0.02990 -0.06351 0.00039 0.07160 0.05704 -0.05203 0.26481 -0.05800 -0.17797 0.09027 -0.16779 -0.07661 0.00014 -0.00131 0.20585 0.43294 0.33456 1.03558 -0.34591 -0.56040 -0.23493 0.68394 0.01443 0.09449 0.02217 -0.01010 -0.00260 0.00403 0.00544 -0.00302 -0.00387 0.00284 0.01572 0.00027 0.00020 0.00002 0.00289 -0.00125 0.00171 0.00178 -0.00119 -0.00036 0.00017 0.00016 -0.00078 -0.00052 -0.00809 0.00275 0.00696 0.00061 0.01073 0.00759 0.00277 -0.01702 0.05922 0.05314 -0.05707 0.00001 0.06000 -0.00243 0.07447 0.00003 -0.15752 -0.00049 -0.03317 0.07924 -0.02322 -0.00002 -0.00002 0.02272 0.00001 0.00000 0.00522 0.00005 -0.00003 -0.15442 -0.00005 0.30683 -0.00010 0.05926 -0.23968 0.22375 0.00143 -0.47531 -0.44541 -0.10874 -0.32191 0.00034 0.37650 0.53475 0.25393 -0.00361 -0.29350 0.00239 -1.15242 0.69499 -0.28397 0.00046 0.00140 0.74249 0.19984 0.00050 -0.02362 0.00048 0.04433 1.12858 0.00622 2.06666 0.97207 -0.91084 -0.00131 0.58606 1.08581 -0.00760 0.54153 0.74185 0.00025 -0.32971 0.09639 -0.00041 0.00722 -0.62925 1.02441 -2.01748 0.13205 1.72576 -1.59897 -2.00619 0.96996 0.45249 -1.03787 0.00386 -0.03173 0.14279 -0.17878 -0.85365 0.08132 1.08802 -1.13299 -0.07671 0.40110 -0.00007 0.00570 -0.83057 -1.02245 -0.09101 -3.31839 1.16670 2.07567 0.76344 -2.10755 -0.18336 -0.83782 -0.07810 0.13417 0.00284 -0.06119 -0.05433 0.05208 0.06762 -0.02427 -0.06378 -0.01193 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21472 0.78601 1.12483 1.17707 1.35661 0.33588 0.37842 0.55582 0.01741 0.01735 0.02024 1.13255 0.85914 0.97723 0.87071 1.34394 1.06980 0.94793 0.44443 0.21659 0.35441 1.17440 0.81385 0.75635 0.46832 0.89998 0.91682 0.77850 -0.07222 -0.26004 0.23424 1.17425 0.81418 0.72465 0.64331 0.86808 0.89753 0.91701 0.08260 0.16995 0.18993 1.17466 0.81376 0.79286 0.36035 0.92949 0.86447 0.65424 0.03664 0.05120 0.17997 1.17438 0.81394 0.75558 0.55725 0.89962 0.97186 0.74096 -0.02056 0.20264 0.19330 1.17438 0.81401 0.75252 0.57261 0.93640 0.92609 0.74838 0.08608 0.09112 0.24199 1.17423 0.81436 0.72343 0.69701 0.85906 0.91550 0.93488 0.14693 0.17603 0.24110 1.17453 0.81397 0.74744 0.67847 0.84854 0.86296 0.81252 -0.00120 -0.00515 0.27238 1.17441 0.81410 0.75604 0.52547 0.91147 0.94068 0.75393 -0.03909 0.15041 0.24087 1.17442 0.81408 0.75930 0.52671 0.95353 0.89788 0.75212 0.15082 -0.06096 0.21768 0.50750 0.25940 0.50756 0.25938 0.50475 0.19793 0.51685 0.23322 0.50862 0.25920 0.51057 0.27824 0.50862 0.25930 0.51425 0.24773 0.51165 0.23137 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O C C C C C C C C C H H H H H H H H H 0.015661 -0.216739 0.289799 -0.481479 0.142357 -0.288979 -0.343589 -0.682550 -0.204465 -0.228294 -0.185574 0.233104 0.233056 0.297312 0.249929 0.232182 0.211190 0.232077 0.238024 0.256977 0.00000 -2.03623588e-01 1.69904740e+00 1.89287005e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5176 4.3185 0.0048 4.3495 -72.5709 -73.2469 -76.3885 -1.7291 0.0054 0.0095 1.4978 0.8219 -2.3197 -1.7291 0.0054 0.0095 -87.9069 60.5921 0.2371 -11.4727 37.3474 0.1264 -35.3094 10.7996 0.1292 0.0468 -3002.3787 -748.8587 -100.8843 165.8436 -0.5262 153.2739 -0.4523 -0.5722 -0.5887 -623.2446 -539.0230 -154.6646 -0.1262 -0.2075 58.0024 0 -436.3948647 3.028E-9 1.411E-4 1.1136137,0.6110517,-1.7246654,-1.28555,0.0039861,0.0070715 C01 [X(C9H9Br1O1)] -0.2036236 1.6990474 0.0018929 @ 0.000105914 -0.000045150 0.000000430 0.000156230 0.000314393 -0.000052673 0.000187048 0.000380754 -0.000039608 0.000043189 0.000023444 -0.000003151 -0.000147668 -0.000326624 0.000130093 0.000044940 -0.000167436 0.000005302 -0.000420154 -0.000542759 -0.000012705 0.000103071 0.000154966 -0.000000531 -0.000108085 -0.000020989 0.000001619 0.000269349 0.000234008 0.000007304 -0.000040709 -0.000020553 -0.000003425 -0.000066858 -0.000028388 -0.000026811 -0.000067405 -0.000000615 -0.000012489 -0.000004745 0.000048689 -0.000000496 0.000067373 0.000079145 0.000001739 -0.000057899 0.000013694 -0.000025455 0.000075754 -0.000068074 0.000002952 -0.000052797 0.000018488 0.000027636 -0.000045415 -0.000047889 -0.000000202 -0.000041133 0.000000895 0.000000468 203.9996999999999 AuxInfo=1/0/N:8,4,10,7,11,6,3,9,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s1s6;s7;s9s10;s4;s4;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000088272 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.9996999999999 0 1 AuxInfo=1/0/N:8,4,10,7,11,6,3,9,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s1s6;s7;s9s10;s4;s4;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4520.inp" -scrdir="/scratch/" chk=000088272-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 000088272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 (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| 0.000648 0.000154 0.012419 0.005150 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.168951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.2145359696 129 295 129 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.9996999999999 AuxInfo=1/0/N:8,4,10,7,11,6,3,9,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s1s6;s7;s9s10;s4;s4;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.474114 0.000000 4.253468 2.409095 0.000000 6.814633 2.439013 2.615605 0.000000 5.415762 1.264692 1.510289 1.531410 0.000000 2.919704 2.810039 1.421765 3.899262 2.507976 0.000000 4.774732 3.707292 1.420515 3.020008 2.575317 2.455103 0.000000 7.966915 2.810328 3.960345 1.538016 2.561929 5.068900 4.547229 0.000000 1.964388 4.212794 2.439310 5.054519 3.801937 1.403104 2.810348 6.349692 0.000000 4.244858 4.862711 2.453628 4.430945 3.858933 2.828486 1.410937 5.956931 2.431469 0.000000 2.923375 5.080376 2.843916 5.293703 4.353198 2.458973 2.454119 6.747458 1.412588 1.414222 0.000000 7.020185 3.152998 2.851235 1.109701 2.155310 4.185167 2.916547 2.189789 5.193537 4.260935 5.249506 0.000000 7.019129 3.154713 2.850449 1.109592 2.155531 4.184405 2.915180 2.189824 5.192410 4.259386 5.248064 1.767449 0.000000 3.052191 2.439705 2.166515 4.190004 2.665948 1.094312 3.436306 5.089243 2.192339 3.922512 3.460586 4.618553 4.618179 0.000000 5.868972 4.067751 2.188490 2.657153 2.814594 3.451151 1.094307 4.171432 3.904607 2.169540 3.439975 2.374606 2.373187 4.342859 0.000000 8.034532 2.767580 4.259657 2.189387 2.826328 5.214871 5.000160 1.103200 6.536872 6.379506 7.056431 2.556306 3.109820 5.095741 4.741673 0.000000 8.924694 3.904266 4.789270 2.185652 3.514938 6.007194 5.129328 1.104638 7.222088 6.528350 7.468960 2.525557 2.525426 6.123529 4.540495 1.793846 0.000000 8.033526 2.769286 4.259152 2.189451 2.826441 5.214200 4.999502 1.103219 6.535959 6.378611 7.055428 3.109889 2.556654 5.095249 4.741175 1.774086 1.793810 0.000000 5.093117 5.838126 3.447755 5.070778 4.750003 3.923576 2.178582 6.607725 3.422589 1.095116 2.169865 4.771645 4.769992 5.017627 2.500594 7.093092 7.039286 7.092171 0.000000 3.024161 6.148011 3.937791 6.363456 5.446886 3.447734 3.447590 7.831186 2.183249 2.185495 1.093888 6.273786 6.272242 4.365431 4.344821 8.141224 8.529499 8.140114 2.506316 0.000000 C9H9BrO 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 0 203.9996999999999 AuxInfo=1/0/N:8,4,10,7,11,6,3,9,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s1s6;s7;s9s10;s4;s4;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.8444769 0.3319065 0.2822826 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= 3486 NPrTT= 17448 LenC2= 3340 LenP2D= 11835. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 8.94D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -436.183175590565 -436.108197399295 0.074978191270 -436.296734643034 -0.188537243739 -436.312690542920 -0.015955899886 -436.381650234763 -0.068959691843 -436.393485763013 -0.011835528250 -436.394666871006 -0.001181107993 -436.394846636482 -0.000179765476 -436.394862302629 -0.000015666147 -436.394863525993 -0.000001223364 -436.394863574980 -0.000000048987 -436.394863592273 -0.000000017293 -436.394863593179 -0.000000000906 -436.394863593315 -0.000000000137 -436.394863593313 0.000000000003 -436.394863593 15 4.253156337074e+02 -2.062457164459e+03 6.745321311888e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327271. IVT= 70531 IEndB= 70531 NGot= 4160749568 MDV= 4125520733 LenX= 4125520733 LenY= 4125503651 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749235 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36262878. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.57D-15 1.59D-09 XBig12= 3.05D+02 1.06D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.57D-15 1.59D-09 XBig12= 8.93D+01 1.87D+00. 60 vectors produced by pass 2 Test12= 5.57D-15 1.59D-09 XBig12= 6.05D-01 1.98D-01. 60 vectors produced by pass 3 Test12= 5.57D-15 1.59D-09 XBig12= 6.93D-04 5.53D-03. 42 vectors produced by pass 4 Test12= 5.57D-15 1.59D-09 XBig12= 8.85D-08 4.60D-05. 7 vectors produced by pass 5 Test12= 5.57D-15 1.59D-09 XBig12= 9.54D-12 4.00D-07. 2 vectors produced by pass 6 Test12= 5.57D-15 1.59D-09 XBig12= 1.40D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.536 3.409 121.196 -0.008 0.004 52.348 281.911 6.234 266.260 -0.037 0.044 79.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.900S 2017-06-16T06:05:51.000+02:00 -18.76348 -9.99863 -9.97678 -9.93990 -9.93930 -9.93551 -9.93494 -9.93215 -9.91676 -9.88912 -0.95868 -0.81482 -0.76097 -0.72137 -0.70442 -0.68401 -0.61256 -0.56929 -0.56259 -0.49758 -0.47524 -0.44137 -0.42645 -0.42280 -0.40924 -0.39415 -0.37667 -0.36714 -0.34864 -0.33680 -0.33236 -0.32891 -0.31646 -0.30720 -0.28779 -0.26066 -0.25139 -0.23227 -0.21240 -0.10744 -0.06292 -0.05355 -0.02241 0.04367 0.04976 0.05504 0.07787 0.08279 0.08802 0.10490 0.12417 0.13632 0.15127 0.15643 0.16774 0.17303 0.18486 0.18618 0.18819 0.20357 0.21119 0.23611 0.24814 0.26370 0.26703 0.27890 0.29271 0.29602 0.31302 0.31635 0.33319 0.34035 0.34847 0.35354 0.35686 0.37137 0.37979 0.39732 0.40293 0.40509 0.41391 0.42361 0.44273 0.45261 0.47384 0.47856 0.48615 0.48957 0.53365 0.56622 0.58973 0.60848 0.61138 0.64130 0.67261 0.72919 0.74984 0.76604 0.82203 0.85941 0.89279 0.91514 0.92935 0.94804 0.96148 0.99678 1.04622 1.06464 1.08168 1.08616 1.10770 1.13907 1.18110 1.26106 1.29845 1.37452 1.43789 1.65495 7.53921 22.27317 22.48111 22.51800 22.56112 22.59420 22.64562 22.65603 22.67689 22.75430 41.53315 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O C C C C C C C C C H H H H H H H H H 0.015659 -0.216754 0.290053 -0.481506 0.142357 -0.289115 -0.343678 -0.682521 -0.204465 -0.228296 -0.185601 0.233103 0.233056 0.297353 0.249937 0.232176 0.211179 0.232071 0.238019 0.256972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O C C C C C C C C C 0.015659 -0.216754 0.290053 -0.015347 0.142357 0.008238 -0.093740 -0.007095 -0.204465 0.009723 0.071371 0.00000 5.49359511e-01 1.62056156e+00 1.13591482e-03 1.71535866e+02 3.40855177e+00 1.21195665e+02 -8.46851437e-03 4.05830974e-03 5.23475910e+01 -1.1383 -0.0006 -0.0005 0.0002 5.1501 8.6610 37.8810 79.9413 107.7470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8368 79.9290 107.7469 137.5275 168.5090 197.2782 206.1255 278.9877 304.0562 357.8680 411.7394 466.8730 475.9950 586.6988 628.1737 662.2132 687.8701 755.3288 780.6865 818.7314 917.3242 944.8664 962.1448 983.3018 987.3484 1023.0052 1064.5482 1070.2126 1090.8520 1096.5975 1184.0402 1207.9614 1244.6430 1284.2801 1330.2856 1378.3027 1399.4904 1411.1803 1434.9378 1456.3130 1468.8511 1477.2643 1559.8035 1591.7323 1604.3582 2967.7770 2999.2128 3014.2579 3095.4208 3103.6345 3141.3063 3161.7945 3166.1018 3175.2346 5.5025 1.6654 6.2967 4.0383 2.6328 1.5289 4.8573 6.1074 4.4071 7.0887 3.0552 3.5156 5.7840 2.7336 5.7055 5.7974 2.2016 4.6473 1.3673 1.4707 1.3711 1.3929 4.1311 5.2551 1.3545 1.6947 2.0884 1.6626 2.4364 1.7162 1.0905 2.5294 1.1843 1.3264 1.9372 9.4874 1.2113 2.7920 1.1358 2.1499 1.0388 1.0519 6.4495 7.0698 7.8067 1.0602 1.0364 1.0979 1.1003 1.0999 1.0869 1.0926 1.0922 1.0988 0.0046 0.0063 0.0431 0.0450 0.0440 0.0351 0.1216 0.2801 0.2401 0.5349 0.3052 0.4515 0.7721 0.5544 1.3265 1.4979 0.6138 1.5621 0.4910 0.5808 0.6798 0.7327 2.2532 2.9937 0.7780 1.0450 1.3944 1.1220 1.7082 1.2159 0.9008 2.1746 1.0809 1.2890 2.0199 10.6191 1.3978 3.2759 1.3779 2.6865 1.3205 1.3525 9.2452 10.5535 11.8391 5.5016 5.4929 5.8774 6.2115 6.2423 6.3194 6.4356 6.4506 6.5270 2.4553 0.8916 0.4532 0.0341 0.3320 0.5128 0.2844 9.0685 5.1105 2.9862 1.6068 5.2973 3.3948 0.8597 0.4392 42.8206 25.3631 34.1466 67.6673 0.0339 0.7459 9.3158 9.3431 6.2163 0.0202 11.0622 19.2345 1.9734 1.4987 2.3005 7.1788 239.6537 0.3023 2.2340 64.7206 0.5025 25.0568 68.9305 12.6314 12.8645 12.2613 15.4135 74.5715 29.6082 42.8376 33.0123 29.2490 9.7480 26.3729 29.4521 5.1238 8.4291 2.9679 10.9588 35 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 -0.37 0.00 0.00 -0.11 0.00 0.00 0.17 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.33 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.03 0.16 0.05 0.22 -0.16 -0.05 0.22 0.00 0.00 -0.10 0.00 0.00 -0.11 0.15 0.04 0.29 0.00 0.00 0.52 -0.15 -0.04 0.29 0.00 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