Gaussian 09 GINC-KIMIK2022 CBGUSER 000250710 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 257.9858999999999 0 1 AuxInfo=1/0/N:9,14,12,10,13,11,1,8,7,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1/rA:20BrO1O1OO1NNNCC3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s6s8;s2s6s7;s1s10;s3s7s12;s4s5s9;s9;s9;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15939.inp" -scrdir="/scratch/" chk=000250710.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000250710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 11 13 14 20 14 9 10 11 11 13 17 10 18 19 14 15 16 12 13 1.8723 1.2131 1.2061 1.386 0.9958 1.1973 1.4768 1.417 1.4595 1.3935 1.4626 1.0334 1.3798 1.0176 1.0175 1.5212 1.1167 1.1325 1.3861 1.4376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 10 11 11 13 10 10 18 6 6 6 14 14 15 6 6 8 2 2 6 1 1 10 3 3 7 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 10 11 11 13 17 17 18 19 19 14 15 16 15 16 16 8 12 12 6 7 7 10 13 13 7 12 12 5 9 9 113.2873 122.3776 116.1665 121.3621 125.865 116.7869 117.3463 119.8857 121.1614 114.6063 110.7136 111.4581 108.9476 111.1971 107.9797 106.3637 120.1046 119.0681 120.7843 118.881 125.2029 115.9127 117.4089 117.993 124.597 115.7054 131.1543 113.1403 120.4187 108.2006 131.3684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 10 11 11 11 9 9 11 11 9 9 10 10 13 13 17 17 11 11 17 17 18 18 19 19 6 6 15 15 16 16 6 6 8 8 1 1 10 10 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 5 9 14 15 16 14 15 16 8 12 8 12 2 7 2 7 2 6 2 6 3 12 3 12 6 12 6 12 4 5 4 5 4 5 1 13 1 13 3 7 3 7 -0.0108 -178.8686 77.6111 -46.721 -163.786 -105.8698 129.798 12.7331 0.75 178.3827 -175.591 2.0418 -0.0377 -179.4039 176.5196 -2.8466 -177.3178 2.003 2.1688 -178.5104 179.7193 -0.3327 0.2353 -179.8167 -173.0349 9.3735 -17.7034 164.705 -94.5293 86.7831 29.9516 -148.736 146.2823 -32.4053 -179.8288 -0.204 -2.2126 177.4121 -1.0919 178.9704 179.2853 -0.6524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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= 4560 NPrTT= 23517 LenC2= 4279 LenP2D= 15043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.94D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00782 0.01069 0.01149 0.01232 0.01373 0.01508 0.01826 0.01855 0.01896 0.01941 0.03379 0.03654 0.04280 0.04549 0.05821 0.06650 0.09969 0.12959 0.14275 0.15469 0.15817 0.16363 0.18432 0.19951 0.22049 0.22934 0.24092 0.24908 0.25086 0.25218 0.25255 0.27013 0.27743 0.29994 0.30658 0.31498 0.32592 0.35559 0.35574 0.37467 0.38530 0.39937 0.42533 0.43966 0.44765 0.45436 0.47817 0.48436 0.49704 0.56951 0.83356 0.98742 1.02183 RFO step: Lambda=-1.10719602D-08. 1 2 0.00056561 0.00000037 0.00000084 0.00000078 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 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 3.66600 2.38332 2.38424 2.67471 1.88175 2.34382 2.78336 2.66705 2.70635 2.61899 2.72101 1.93606 2.59827 1.92745 1.93011 2.89459 2.08284 2.08970 2.64309 2.73655 1.92445 2.11853 2.02482 2.13814 2.23975 2.02720 2.01605 2.04412 2.15688 2.07416 1.96184 1.93702 1.84152 1.92559 1.88290 1.91194 2.05152 2.08475 2.14685 2.12311 2.16468 1.99534 2.09122 2.05076 2.14116 2.08205 2.23446 1.96667 2.14361 1.91350 2.22605 0.04160 -3.10583 1.24197 -0.92390 -2.99343 -1.96055 2.15676 0.08723 -0.03630 3.09320 -3.11296 0.01654 0.01537 -3.11465 3.09528 -0.03473 -3.09563 0.03407 0.02398 -3.12950 3.12926 -0.01314 0.00953 -3.13288 3.11621 -0.01283 -0.16306 2.99109 -1.97431 1.16110 0.19789 -2.94989 2.28586 -0.86192 3.13895 0.00697 -0.01543 3.13578 -0.00057 -3.14126 3.13162 -0.00908 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00011 0.00000 -0.00003 0.00005 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00005 -0.00004 -0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00008 -0.00001 0.00006 -0.00007 0.00001 -0.00001 -0.00004 0.00006 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00005 -0.00002 0.00007 -0.00025 -0.00020 0.00058 0.00061 0.00057 0.00034 0.00037 0.00032 -0.00017 -0.00024 0.00009 0.00002 0.00019 0.00022 -0.00005 -0.00002 0.00007 0.00004 0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00008 -0.00001 -0.00101 -0.00094 0.00128 0.00134 0.00123 0.00129 0.00126 0.00132 -0.00005 -0.00003 -0.00012 -0.00010 0.00001 0.00006 -0.00001 0.00004 0.00004 -0.00004 -0.00001 -0.00008 -0.00001 0.00001 0.00003 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00004 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00003 0.00007 0.00005 -0.00012 -0.00001 0.00013 -0.00007 -0.00012 -0.00010 -0.00002 -0.00007 -0.00005 -0.00004 0.00000 -0.00010 -0.00006 -0.00006 -0.00013 -0.00001 -0.00007 0.00014 0.00020 -0.00007 -0.00001 -0.00009 -0.00018 0.00012 0.00003 0.00032 0.00028 0.00007 0.00003 -0.00013 0.00003 -0.00004 0.00011 -0.00011 0.00004 0.00000 0.00008 0.00004 0.00013 0.00001 0.00011 -0.00008 0.00002 0.00006 -0.00004 -0.00001 0.00004 -0.00001 -0.00002 0.00009 0.00000 0.00005 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00010 -0.00009 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00009 -0.00006 0.00011 -0.00002 -0.00001 -0.00003 -0.00008 0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00006 0.00004 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00005 -0.00027 -0.00006 0.00051 0.00049 0.00047 0.00032 0.00030 0.00027 -0.00022 -0.00024 -0.00001 -0.00004 0.00013 0.00010 -0.00006 -0.00009 0.00021 0.00024 -0.00005 -0.00002 -0.00009 -0.00023 0.00017 0.00003 0.00025 0.00027 -0.00094 -0.00091 0.00115 0.00137 0.00119 0.00140 0.00116 0.00137 -0.00006 0.00005 -0.00008 0.00002 0.00002 0.00017 -0.00008 0.00007 3.66606 2.38328 2.38423 2.67474 1.88174 2.34380 2.78345 2.66706 2.70641 2.61901 2.72100 1.93607 2.59828 1.92746 1.93011 2.89464 2.08285 2.08967 2.64309 2.73657 1.92447 2.11863 2.02474 2.13812 2.23978 2.02718 2.01604 2.04413 2.15680 2.07409 1.96195 1.93700 1.84151 1.92556 1.88282 1.91197 2.05153 2.08474 2.14684 2.12314 2.16465 1.99533 2.09124 2.05070 2.14121 2.08207 2.23448 1.96663 2.14363 1.91354 2.22601 0.04134 -3.10589 1.24248 -0.92341 -2.99296 -1.96023 2.15706 0.08751 -0.03652 3.09296 -3.11297 0.01650 0.01549 -3.11455 3.09522 -0.03483 -3.09542 0.03431 0.02393 -3.12952 3.12917 -0.01337 0.00969 -3.13285 3.11645 -0.01256 -0.16400 2.99018 -1.97315 1.16247 0.19907 -2.94849 2.28702 -0.86055 3.13889 0.00702 -0.01552 3.13580 -0.00055 -3.14109 3.13153 -0.00901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.003162 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.835164e-08 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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 11 13 14 20 14 9 10 11 11 13 17 10 18 19 14 15 16 12 13 1.94 1.2612 1.2617 1.4154 0.9958 1.2403 1.4729 1.4113 1.4321 1.3859 1.4399 1.0245 1.3749 1.02 1.0214 1.5318 1.1022 1.1058 1.3987 1.4481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 14 9 9 10 11 11 13 10 10 18 6 6 6 14 14 15 6 6 8 2 2 6 1 1 10 3 3 7 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 10 11 11 13 17 17 18 19 19 14 15 16 15 16 16 8 12 12 6 7 7 10 13 13 7 12 12 5 9 9 110.2631 121.3829 116.0138 122.5065 128.3282 116.1501 115.5109 117.1194 123.5803 118.8404 112.4053 110.983 105.5111 110.3283 107.8821 109.5461 117.5435 119.4473 123.0053 121.6451 124.0269 114.3244 119.8182 117.5 122.6797 119.2925 128.0253 112.6821 122.8199 109.6356 127.5435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 10 10 10 11 11 11 9 9 11 11 9 9 10 10 13 13 17 17 11 11 17 17 18 18 19 19 6 6 15 15 16 16 6 6 8 8 1 1 10 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 14 14 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 5 9 14 15 16 14 15 16 8 12 8 12 2 7 2 7 2 6 2 6 3 12 3 12 6 12 6 12 4 5 4 5 4 5 1 13 1 13 3 7 3 2.3835 -177.9509 71.1596 -52.9357 -171.5109 -112.3313 123.5734 4.9982 -2.0798 177.2274 -178.3595 0.9477 0.8805 -178.4563 177.3466 -1.9902 -177.3667 1.952 1.3741 -179.3072 179.2935 -0.7531 0.5459 -179.5007 178.5456 -0.735 -9.3424 171.377 -113.1195 66.5261 11.338 -169.0165 130.9702 -49.3842 179.8483 0.3994 -0.8842 179.6668 -0.0326 -179.9811 179.4284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.9858999999999 AuxInfo=1/0/N:9,14,12,10,13,11,1,8,7,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1/rA:20BrO1O1OO1NNNCC3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s6s8;s2s6s7;s1s10;s3s7s12;s4s5s9;s9;s9;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.932742 0.000000 3.198231 4.579054 0.000000 5.670888 4.818542 6.826047 0.000000 6.631541 3.803711 6.770903 2.243871 0.000000 4.127444 2.304776 4.089756 3.172054 3.257665 0.000000 4.165019 2.315680 2.263663 5.453839 4.998415 2.418521 0.000000 2.992855 4.725084 4.811039 2.909419 4.368084 2.423452 4.185780 0.000000 5.326179 2.709451 5.562973 2.356331 2.480916 1.476798 3.747879 2.900424 0.000000 2.795686 3.591980 3.648138 3.394017 4.124108 1.416969 2.806868 1.379838 2.535718 0.000000 4.722442 1.213121 3.572476 4.438293 3.864860 1.459467 1.393460 3.764788 2.492369 2.508072 0.000000 1.872293 4.061721 2.409060 4.688514 5.210540 2.416060 2.420464 2.404741 3.787507 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3.702184 2.814783 0.000000 2.901405 3.641160 3.687446 3.682850 3.882332 1.411344 2.762734 1.374947 2.515221 0.000000 4.808619 1.261196 3.645868 4.654582 3.805181 1.432141 1.385909 3.717897 2.463886 2.493057 0.000000 1.939963 4.129357 2.437187 5.035818 4.978276 2.426743 2.403848 2.437586 3.786522 1.398665 2.868674 0.000000 2.907727 3.692598 1.261686 6.008386 5.481207 2.874444 1.439898 3.769371 4.346156 2.498107 2.543465 1.448118 0.000000 5.883057 3.750974 6.396049 1.415395 1.240296 2.497102 4.642548 3.118035 1.531753 3.185694 3.500762 4.471168 5.165948 0.000000 5.529553 3.551937 6.087796 2.420110 3.340986 2.132344 4.362679 2.727390 1.102193 2.790937 3.226291 4.106597 4.842986 2.175803 0.000000 6.256431 2.155137 5.945618 3.198822 2.762032 2.064795 3.786602 3.881640 1.105820 3.375584 2.409112 4.485028 4.739752 2.146934 1.803670 0.000000 4.999439 2.546391 2.504635 6.610746 5.551556 3.292555 1.024520 5.160376 4.511139 3.787237 2.054737 3.326012 2.096100 5.450167 5.206104 4.398261 0.000000 2.628561 5.633341 4.990885 3.811443 4.865210 3.297596 4.721396 1.019960 3.834167 2.051669 4.535403 2.615276 4.057993 4.049191 3.677798 4.897201 5.733053 0.000000 4.158703 4.881145 5.772331 2.118957 3.527861 2.628635 4.748098 1.021368 2.488451 2.118291 4.058088 3.372373 4.611216 2.513339 2.265980 3.591018 5.756059 1.757423 0.000000 6.674271 5.742219 7.899541 0.995777 2.435255 4.229052 6.440930 3.753250 3.289859 4.438362 5.412173 5.724810 6.703505 1.992779 3.405793 3.985851 7.313989 4.393058 2.852075 0.000000 0.7787865 0.3404000 0.2517222 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 4560 NPrTT= 23517 LenC2= 4277 LenP2D= 14995. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.80D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -709.592711452553 -709.010361451036 0.582350001517 -709.586105758907 -0.575744307871 -709.934376132465 -0.348270373558 -709.943775635764 -0.009399503299 -709.965128400034 -0.021352764270 -709.966202691830 -0.001074291796 -709.966402537629 -0.000199845800 -709.966446203738 -0.000043666109 -709.966450244260 -0.000004040523 -709.966450513403 -0.000000269143 -709.966450586801 -0.000000073398 -709.966450590479 -0.000000003678 -709.966450591654 -0.000000001174 -709.966450591729 -0.000000000075 -709.966450591730 -0.000000000001 -709.966450592 16 6.987005035206e+02 -3.424495010886e+03 1.132479514240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318579. IVT= 90653 IEndB= 90653 NGot= 939524096 MDV= 870031573 LenX= 870031573 LenY= 870007723 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.86835027e+00 -2.03032208e+00 -2.18129605e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.024892784 -0.020487790 0.007641493 -0.038466586 0.053710248 -0.016692725 0.081892526 0.012279881 0.017737981 0.000402897 -0.032728879 -0.001376233 -0.026399963 0.055006966 0.041619949 0.010488380 -0.003429069 -0.000608736 -0.014546332 -0.013041570 -0.001252523 -0.013546644 0.004345444 -0.000028432 -0.003981813 0.013192500 -0.017594329 -0.008294696 -0.000125903 -0.004057051 0.031077622 -0.044301952 0.013126090 -0.004388171 0.011341248 -0.001909266 -0.070718091 0.005942383 -0.016475287 0.017269711 -0.035589579 -0.036885501 0.002963509 0.003338319 0.008497107 0.011084340 -0.011188570 0.010391839 -0.001290564 -0.008427583 0.000208911 0.007651170 0.002957981 -0.001806792 -0.006974514 0.003397651 -0.000085808 0.000884436 0.003808275 -0.000450686 0.081892526 0.023411554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.986602788650 -709.986659247275 -0.000056458624 -709.986659095234 0.000000152041 -709.986659511753 -0.000000416519 -709.986659785467 -0.000000273715 -709.986659816564 -0.000000031096 -709.986659817224 -0.000000000660 -709.986659817383 -0.000000000159 -709.986659817410 -0.000000000027 -709.986659817399 0.000000000011 -709.986659817 10 6.981349729904e+02 -3.409099016744e+03 1.125004079098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318579. IVT= 90653 IEndB= 90653 NGot= 939524096 MDV= 870031573 LenX= 870031573 LenY= 870007723 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= 11781 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 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 -18.857362 -18.812636 -18.768314 -18.747205 -14.098301 -14.062755 -14.058292 -10.082173 -10.065768 -10.043056 -10.026520 -9.992840 -9.966308 -1.060105 -1.007645 -0.983742 -0.961365 -0.941640 -0.878713 -0.862333 -0.786203 -0.743063 -0.699923 -0.643541 -0.626638 -0.597971 -0.560459 -0.521967 -0.515674 -0.501538 -0.492001 -0.463855 -0.451411 -0.436946 -0.417160 -0.408273 -0.398107 -0.387888 -0.377830 -0.374156 -0.363521 -0.362049 -0.323279 -0.287851 -0.282747 -0.273310 -0.265392 -0.259184 -0.252845 -0.220481 -0.204870 -0.103038 -0.070248 -0.061111 -0.048534 -0.006194 0.024790 0.040420 0.046086 0.050915 0.058272 0.070384 0.083591 0.090174 0.095143 0.109111 0.121932 0.130888 0.140504 0.151367 0.168767 0.184484 0.203108 0.217017 0.236832 0.250585 0.256464 0.269196 0.279234 0.296727 0.305751 0.308318 0.320618 0.327994 0.341882 0.356825 0.374120 0.380173 0.382284 0.390192 0.421514 0.429881 0.443137 0.447230 0.454544 0.462328 0.475953 0.491598 0.502605 0.506692 0.518845 0.549766 0.578703 0.582680 0.629548 0.645885 0.675513 0.683855 0.713763 0.728339 0.741942 0.769674 0.777537 0.780614 0.788657 0.797883 0.810153 0.829329 0.858316 0.869517 0.879964 0.916900 0.925086 0.958803 0.982945 1.008303 1.034841 1.091266 1.107127 1.115284 1.175929 1.205593 1.350337 1.406455 1.460623 1.564513 1.624805 1.678071 1.729806 7.944244 22.248384 22.360224 22.375282 22.513738 22.539352 22.676233 31.430735 31.444412 31.491013 41.402255 41.484351 41.522331 41.564755 29.116418 29.116612 29.117472 29.117255 22.045279 22.043550 22.045459 15.957408 15.958909 15.958149 15.957565 15.956056 15.955303 2.513256 2.225172 2.860247 2.518248 2.101724 2.190846 2.077540 1.037910 1.474843 1.676748 1.657033 1.942324 1.701590 1.577241 1.635294 1.632803 1.377081 1.581802 1.712961 2.161564 1.427790 1.726470 1.657312 1.814293 2.140962 1.668146 1.591255 2.271164 1.696068 2.398583 1.415151 1.796024 0.788750 2.093079 2.387770 2.153654 2.437289 1.602066 2.342867 2.059786 1.548608 2.242430 1.563200 0.920477 0.693236 0.521663 1.937903 1.658862 1.485567 1.721323 1.540839 1.655376 2.145083 1.676110 1.728338 2.125028 2.075468 1.347395 1.827201 2.151955 1.797582 1.323390 1.687622 1.798687 1.713355 1.762078 2.459101 1.695173 2.010575 1.467812 1.828834 1.499875 1.724915 1.505800 2.223489 1.671571 1.500213 2.465643 1.877555 2.211682 2.578747 1.461413 2.766385 2.635276 2.578329 2.823685 2.089824 2.506384 2.561227 2.220525 2.196389 2.312435 2.399875 2.650275 2.565537 2.518312 2.713604 2.647032 2.688482 2.672100 2.707325 2.914674 2.762601 2.767994 2.747935 2.828021 2.696084 2.668125 2.925005 2.823916 2.849473 2.950425 2.870349 2.743664 2.915414 2.861566 2.704748 2.814779 3.140936 3.729902 3.481455 4.175705 4.764433 5.146983 5.121192 5.205175 3.521362 57.401474 57.401370 57.398882 57.397316 57.389141 57.379007 80.072688 80.074031 80.072694 105.854146 105.843298 105.844272 105.842182 6.981349729904D+02 PT2207S 2018-02-10T07:30:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N N N C C C C C C H H H H H H 0.056100 -0.218305 -0.201832 -0.456109 -0.145011 -0.251600 -0.431949 -0.650066 -0.501881 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-0.00065 0.00358 -0.06823 0.00109 0.01055 -0.00358 0.01608 -0.01044 0.00664 0.01275 0.00255 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21427 0.79374 1.20299 1.10631 1.34584 0.37872 0.31778 0.52909 0.01485 0.02066 0.02362 1.13252 0.85918 0.97402 0.85924 1.17991 1.13119 1.06915 0.35459 0.31367 0.38434 1.13254 0.85914 0.97569 0.86357 1.04071 1.28523 1.04592 0.23045 0.42635 0.37806 1.13237 0.85940 0.95188 0.89144 1.18244 1.07994 1.18141 0.44030 0.31611 0.41102 1.13257 0.85908 0.98493 0.84414 1.07721 1.19484 1.09365 0.36650 0.36046 0.25443 1.15914 0.83108 0.81975 0.71715 0.95276 0.96430 1.17914 0.11011 0.08817 0.41569 1.15918 0.83107 0.83134 0.72770 0.96905 1.00442 1.14747 0.06333 0.23019 0.43965 1.15902 0.83134 0.81472 0.76645 1.01228 0.95936 1.19086 0.24317 0.17967 0.51614 1.17421 0.81423 0.73118 0.68687 0.76308 1.01834 0.89613 0.04428 0.24699 0.11718 1.17440 0.81419 0.77550 0.17421 0.91391 0.81647 0.81586 -0.17867 -0.03631 0.13808 1.17444 0.81443 0.79316 0.11289 0.86379 0.84548 0.79819 0.09760 0.12210 0.14388 1.17422 0.81421 0.71137 0.77222 0.84183 0.82124 0.95255 0.01195 0.08014 0.31382 1.17451 0.81411 0.79039 0.18667 0.85022 0.87705 0.77371 0.05342 0.07653 0.14912 1.17470 0.81394 0.81154 0.23859 0.77094 0.77115 0.87487 0.15084 0.07399 0.10273 0.50744 0.21044 0.49211 0.20491 0.48007 0.15067 0.48191 0.18765 0.47903 0.14102 0.46813 0.13681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N N N C C C C C C H H H H H H 0.052143 -0.257804 -0.237653 -0.446300 -0.167826 -0.237308 -0.403425 -0.673018 -0.492491 0.592365 0.234048 -0.493537 0.254264 0.216714 0.282126 0.302986 0.369267 0.330437 0.379949 0.395062 0.00000 -2.08427352e+00 -2.11911186e+00 -3.58981403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2977 -5.3862 -0.9124 7.6098 -101.6938 -84.5640 -91.8969 8.7832 -1.6773 -3.5913 -8.9756 8.1542 0.8213 8.7832 -1.6773 -3.5913 -208.2910 11.7980 -21.0644 -19.5339 -27.4770 -8.5545 -32.9058 10.1468 11.9977 8.3964 -2888.8675 -1198.7315 -298.4362 83.7859 -69.0142 143.2930 108.1918 -6.7044 115.5772 -608.9593 -501.2712 -268.1593 -43.5114 -38.4515 56.8961 0 -709.9866598 5.579E-9 1.376E-5 -6.6731165,6.0624683,0.6106482,6.5300576,-1.2470458,-2.6700586 C01 [X(C6H6Br1N3O4)] -2.0842735 -2.1191119 -0.3589814 @ 0.000012605 -0.000000046 -0.000000814 0.000018966 -0.000020663 0.000012424 -0.000012133 -0.000000868 -0.000004375 -0.000004021 0.000000952 -0.000003722 0.000002476 0.000001524 -0.000017945 0.000022894 -0.000017409 0.000008421 0.000008495 -0.000008610 0.000014347 -0.000002053 0.000001466 -0.000017447 -0.000009330 0.000017165 -0.000002799 0.000004208 0.000012533 -0.000001353 -0.000043376 0.000024646 -0.000021120 -0.000026471 -0.000002236 -0.000008997 0.000020648 0.000028225 -0.000007402 -0.000004264 -0.000023525 0.000034921 -0.000007471 0.000000302 -0.000002592 -0.000001920 -0.000007035 0.000002317 -0.000004860 0.000005165 -0.000004094 0.000000876 -0.000006168 0.000008017 0.000019130 0.000000219 0.000009577 0.000005598 -0.000005638 0.000002634 257.9858999999999 AuxInfo=1/0/N:9,14,12,10,13,11,1,8,7,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1/rA:20BrO1O1OO1NNNCC3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s6s8;s2s6s7;s1s10;s3s7s12;s4s5s9;s9;s9;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000250710 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H6BrN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.9858999999999 0 1 AuxInfo=1/0/N:9,14,12,10,13,11,1,8,7,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1/rA:20BrO1O1OO1NNNCC3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s6s8;s2s6s7;s1s10;s3s7s12;s4s5s9;s9;s9;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16744.inp" -scrdir="/scratch/" chk=000250710-Freq.chk nprocshared=4 mem=7GB #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 000250710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 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| 0.000210 0.000048 0.084651 0.018586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.365312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.9733245531 153 355 153 51 51 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 0 257.9858999999999 AuxInfo=1/0/N:9,14,12,10,13,11,1,8,7,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1/rA:20BrO1O1OO1NNNCC3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s6s8;s2s6s7;s1s10;s3s7s12;s4s5s9;s9;s9;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.069180 0.000000 3.204630 4.669272 0.000000 6.103646 5.020100 7.236485 0.000000 6.415249 3.907072 6.632818 2.333377 0.000000 4.222173 2.353066 4.132009 3.414015 3.141814 0.000000 4.207525 2.338279 2.332994 5.717457 4.867285 2.367883 0.000000 3.157157 4.734938 4.870088 3.048599 4.002432 2.382657 4.135964 0.000000 5.411413 2.751269 5.602198 2.409707 2.489974 1.472889 3.702184 2.814783 0.000000 2.901405 3.641160 3.687446 3.682850 3.882331 1.411344 2.762733 1.374948 2.515221 0.000000 4.808619 1.261196 3.645868 4.654582 3.805181 1.432141 1.385908 3.717897 2.463886 2.493057 0.000000 1.939962 4.129357 2.437187 5.035819 4.978276 2.426743 2.403848 2.437586 3.786522 1.398665 2.868674 0.000000 2.907727 3.692598 1.261686 6.008386 5.481207 2.874443 1.439897 3.769371 4.346156 2.498107 2.543464 1.448118 0.000000 5.883057 3.750974 6.396049 1.415395 1.240296 2.497102 4.642548 3.118035 1.531752 3.185694 3.500762 4.471168 5.165948 0.000000 5.529552 3.551937 6.087796 2.420111 3.340986 2.132343 4.362678 2.727391 1.102193 2.790937 3.226291 4.106597 4.842986 2.175803 0.000000 6.256431 2.155137 5.945618 3.198822 2.762032 2.064795 3.786601 3.881640 1.105820 3.375584 2.409112 4.485029 4.739752 2.146933 1.803670 0.000000 4.999439 2.546390 2.504634 6.610747 5.551556 3.292555 1.024520 5.160376 4.511139 3.787236 2.054737 3.326012 2.096100 5.450167 5.206104 4.398261 0.000000 2.628561 5.633341 4.990885 3.811443 4.865210 3.297596 4.721396 1.019960 3.834166 2.051670 4.535403 2.615276 4.057993 4.049191 3.677798 4.897201 5.733052 0.000000 4.158702 4.881145 5.772330 2.118958 3.527861 2.628635 4.748097 1.021368 2.488450 2.118290 4.058088 3.372372 4.611216 2.513339 2.265980 3.591018 5.756058 1.757423 0.000000 6.674271 5.742219 7.899540 0.995776 2.435255 4.229052 6.440930 3.753250 3.289858 4.438362 5.412173 5.724810 6.703504 1.992778 3.405793 3.985850 7.313989 4.393058 2.852076 0.000000 C6H6BrN3O4 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 0 257.9858999999999 AuxInfo=1/0/N:9,14,12,10,13,11,1,8,7,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1/rA:20BrO1O1OO1NNNCC3C3C3C3C3HHHHHH/rB:;;;;;;;s6;s6s8;s2s6s7;s1s10;s3s7s12;s4s5s9;s9;s9;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.7787865 0.3404000 0.2517222 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= 4560 NPrTT= 23517 LenC2= 4277 LenP2D= 14995. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.80D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -709.598439095166 -709.535216979514 0.063222115652 -709.596232239159 -0.061015259645 -706.531445070313 3.064787168846 -709.563460600549 -3.032015530236 -709.886691369401 -0.323230768853 -709.839529219375 0.047162150026 -709.959375592523 -0.119846373148 -709.984928245240 -0.025552652718 -709.986520142815 -0.001591897575 -709.986616715775 -0.000096572960 -709.986643824876 -0.000027109101 -709.986645765739 -0.000001940862 -709.986646214689 -0.000000448950 -709.986646280201 -0.000000065513 -709.986646282944 -0.000000002743 -709.986646283223 -0.000000000279 -709.986646283252 -0.000000000029 -709.986646283264 -0.000000000012 -709.986646283 19 6.981348655213e+02 -3.409098829805e+03 1.125003993447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318827. IVT= 90901 IEndB= 90901 NGot= 939524096 MDV= 870031325 LenX= 870031325 LenY= 870007475 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= 11781 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= 939523739 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71234189. 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= 11781 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. 61 vectors produced by pass 0 Test12= 8.26D-15 1.59D-09 XBig12= 3.30D+02 1.19D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.26D-15 1.59D-09 XBig12= 1.95D+02 2.98D+00. 60 vectors produced by pass 2 Test12= 8.26D-15 1.59D-09 XBig12= 8.56D-01 1.42D-01. 60 vectors produced by pass 3 Test12= 8.26D-15 1.59D-09 XBig12= 9.54D-04 3.44D-03. 55 vectors produced by pass 4 Test12= 8.26D-15 1.59D-09 XBig12= 4.02D-07 5.95D-05. 14 vectors produced by pass 5 Test12= 8.26D-15 1.59D-09 XBig12= 4.46D-11 7.68D-07. 3 vectors produced by pass 6 Test12= 8.26D-15 1.59D-09 XBig12= 1.72D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.157 1.701 131.010 7.915 6.988 62.123 298.607 13.991 259.131 28.612 32.706 113.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.100S 2018-02-10T07:34:27.000+01:00 -18.85736 -18.81264 -18.76831 -18.74721 -14.09830 -14.06276 -14.05829 -10.08219 -10.06577 -10.04305 -10.02653 -9.99284 -9.96631 -1.06011 -1.00765 -0.98375 -0.96136 -0.94164 -0.87871 -0.86233 -0.78620 -0.74307 -0.69992 -0.64354 -0.62664 -0.59797 -0.56046 -0.52197 -0.51567 -0.50154 -0.49200 -0.46386 -0.45141 -0.43695 -0.41716 -0.40828 -0.39810 -0.38789 -0.37783 -0.37416 -0.36352 -0.36205 -0.32328 -0.28785 -0.28275 -0.27330 -0.26540 -0.25918 -0.25284 -0.22048 -0.20487 -0.10305 -0.07025 -0.06112 -0.04853 -0.00619 0.02481 0.04044 0.04617 0.05093 0.05827 0.07039 0.08359 0.09018 0.09514 0.10911 0.12193 0.13090 0.14051 0.15136 0.16880 0.18447 0.20307 0.21701 0.23679 0.25065 0.25640 0.26921 0.27919 0.29673 0.30577 0.30830 0.32061 0.32799 0.34191 0.35684 0.37411 0.38017 0.38227 0.39017 0.42152 0.42994 0.44315 0.44724 0.45458 0.46233 0.47596 0.49163 0.50260 0.50663 0.51885 0.54975 0.57870 0.58267 0.62954 0.64588 0.67551 0.68388 0.71380 0.72834 0.74196 0.76971 0.77754 0.78062 0.78863 0.79788 0.81017 0.82933 0.85832 0.86952 0.87999 0.91688 0.92507 0.95880 0.98296 1.00832 1.03485 1.09132 1.10711 1.11528 1.17596 1.20564 1.35037 1.40649 1.46069 1.56448 1.62477 1.67805 1.72980 7.94423 22.24838 22.36021 22.37528 22.51374 22.53936 22.67623 31.43074 31.44441 31.49101 41.40225 41.48434 41.52233 41.56475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N N N C C C C C C H H H H H H 0.052108 -0.257792 -0.237649 -0.446264 -0.167774 -0.237258 -0.403518 -0.672999 -0.492643 0.592386 0.234044 -0.493520 0.254357 0.216620 0.282167 0.303019 0.369281 0.330432 0.379937 0.395066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O O O N N N C C C C C C 0.052108 -0.257792 -0.237649 -0.051198 -0.167774 -0.237258 -0.034237 0.037370 0.092543 0.592386 0.234044 -0.493520 0.254357 0.216620 0.00000 -1.54137301e+00 -2.42818439e+00 -8.32107043e-01 1.54157304e+02 1.70133395e+00 1.31010203e+02 7.91482461e+00 6.98756374e+00 6.21230382e+01 -4.1165 0.0005 0.0008 0.0009 2.7348 8.9335 20.8675 61.0115 70.2312 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 20.8405 61.0109 70.2290 90.3471 138.2887 172.2921 186.3194 238.2599 245.1987 293.5397 307.1026 371.0683 394.8586 415.0435 451.9415 500.1205 527.4626 557.5328 580.6313 629.1802 632.8536 641.6157 655.1300 690.6272 696.1697 701.5153 756.3611 828.6400 845.9540 935.5652 1010.3207 1022.5429 1113.5483 1136.6955 1194.1282 1225.1043 1245.0209 1304.0505 1331.2064 1358.2968 1370.8276 1444.5005 1469.0931 1589.1965 1637.5710 1648.9773 1669.4521 1699.1403 3013.0794 3087.8800 3482.3933 3515.7744 3534.2958 3622.9339 12.2858 9.8559 8.2094 9.8293 7.4487 9.6637 8.6053 7.9333 12.2061 7.5382 6.6486 6.7662 4.3288 3.2046 3.0163 1.7834 2.0420 5.9148 1.1853 3.4319 4.5650 2.2254 4.7227 2.1743 2.6377 9.0826 2.6380 4.5858 6.7387 2.1848 3.5027 3.4047 2.3077 1.8294 7.1959 2.7536 2.7647 1.5778 3.2125 1.5229 1.8502 1.5968 2.0052 4.6412 9.7833 1.4568 4.3759 7.5092 1.0597 1.1028 1.0476 1.0643 1.0772 1.1045 0.0031 0.0216 0.0239 0.0473 0.0839 0.1690 0.1760 0.2653 0.4324 0.3827 0.3694 0.5489 0.3977 0.3252 0.3630 0.2628 0.3347 1.0832 0.2354 0.8005 1.0772 0.5398 1.1942 0.6110 0.7532 2.6335 0.8892 1.8552 2.8413 1.1267 2.1065 2.0975 1.6860 1.3926 6.0456 2.4350 2.5249 1.5809 3.3541 1.6555 2.0484 1.9630 2.5498 6.9061 15.4574 2.3339 7.1857 12.7732 5.6681 6.1951 7.4853 7.7512 7.9277 8.5416 1.6484 0.1897 0.0747 0.1651 1.4391 2.7881 2.7088 6.2277 1.8519 2.4717 0.7214 7.6917 5.9065 7.9811 4.5465 47.1838 38.3807 32.5241 195.3516 5.1467 34.1250 131.7620 8.7583 44.7566 54.3825 4.0563 142.7953 6.7409 16.1301 6.3813 121.0857 163.1180 77.4824 11.7719 8.1263 54.7200 4.7471 11.5833 51.2127 23.0636 39.0601 27.5500 140.4312 161.6705 425.7754 304.9246 705.4857 192.0538 35.0859 11.3131 146.8351 44.2647 76.6520 134.8711 35 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.04 0.00 0.06 -0.01 0.03 -0.09 -0.02 0.01 0.01 -0.38 0.07 -0.23 0.61 -0.22 0.24 0.00 0.03 -0.07 -0.01 0.03 -0.07 -0.02 0.02 -0.01 -0.01 0.01 0.02 -0.02 0.02 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