Gaussian 09 GINC-KIMIK2024 CBGUSER 000016264 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 175.98959999999994 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30515.inp" -scrdir="/scratch/" chk=000016264.chk nprocshared=4 mem=7GB #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 000016264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 5 5 6 6 7 8 8 9 9 3 3 4 8 5 6 10 7 11 7 12 13 9 14 15 16 1.9003 1.3947 1.3949 1.4584 1.3948 1.3949 1.0876 1.3949 1.0872 1.3948 1.0861 1.0861 1.3239 1.086 1.0848 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 2 2 2 6 3 3 7 4 4 7 5 5 6 2 2 9 8 8 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 8 8 2 5 5 6 10 10 7 11 11 7 12 12 6 13 13 9 14 14 15 16 16 120.0044 122.4654 117.5303 122.1621 117.8356 120.0021 119.9899 121.1148 118.8952 120.0036 121.1193 118.8771 120.005 120.0058 119.9893 119.995 120.0236 119.9814 123.5803 116.2748 120.1449 120.4091 122.0304 117.5605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 4 4 1 1 2 2 2 2 10 10 3 3 11 11 4 4 12 12 2 2 14 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 1 5 1 5 6 10 6 10 9 14 9 14 7 11 7 11 7 12 7 12 6 13 6 13 5 13 5 13 15 16 15 16 -179.8548 0.0036 0.1083 179.9667 -0.0073 179.9156 -179.9723 -0.0493 91.754 -88.1925 -88.2821 91.7715 179.8736 -0.1064 0.0091 -179.9709 -0.0017 179.984 -179.9263 0.0594 -0.0181 -179.991 179.9623 -0.0105 0.0144 179.9873 -179.9713 0.0016 -179.9482 -0.0077 -0.0038 179.9367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2237 LenP2D= 8382. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 8.28D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.01830 0.02048 0.02137 0.02156 0.02157 0.02159 0.02167 0.02171 0.02206 0.02329 0.02904 0.03342 0.10607 0.15815 0.16002 0.16020 0.16045 0.16073 0.16166 0.16836 0.21356 0.22005 0.22655 0.23642 0.25368 0.26466 0.35094 0.35139 0.35234 0.35279 0.35347 0.35415 0.35641 0.36958 0.42197 0.43712 0.45324 0.46841 0.48206 0.49655 0.62580 RFO step: Lambda=-1.53021178D-09. 1 2 3 0.00201387 0.00000354 0.00000000 0.00000251 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.73622 2.69285 2.69915 2.79421 2.66447 2.65699 2.06938 2.66770 2.06642 2.67376 2.06951 2.06910 2.57323 2.07287 2.06855 2.07152 2.02507 2.13560 2.12247 2.11624 2.02580 2.14111 2.13309 2.06695 2.08306 2.08570 2.09467 2.10281 2.09412 2.09237 2.09667 2.08725 2.08835 2.10758 2.21035 2.01461 2.05818 2.10414 2.15088 2.02809 3.13873 0.00658 -0.01326 3.13778 -0.00846 3.11905 -3.13974 -0.01223 2.97816 -0.15258 -0.17440 2.97804 -3.13424 0.00645 -0.00164 3.13906 0.00542 3.13922 -3.12196 0.01184 -0.00182 -3.13941 3.14067 0.00308 -0.00002 3.13753 -3.13380 0.00374 3.13528 -0.01944 -0.01741 3.11106 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00007 -0.00006 -0.00001 0.00001 0.00004 -0.00005 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00015 -0.00005 -0.00010 -0.00005 0.00009 -0.00003 0.00009 -0.00016 0.00035 0.00010 0.00017 0.00050 -0.00009 0.00024 0.00390 0.00366 0.00417 0.00394 -0.00016 -0.00016 0.00007 0.00008 -0.00010 0.00008 -0.00044 -0.00025 0.00001 -0.00009 0.00000 -0.00009 0.00001 0.00010 -0.00018 -0.00008 0.00015 0.00050 0.00039 0.00074 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00005 -0.00007 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00006 -0.00004 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00014 -0.00006 -0.00007 -0.00004 0.00007 -0.00002 0.00007 -0.00012 0.00034 0.00016 0.00018 0.00048 -0.00009 0.00021 0.00392 0.00365 0.00420 0.00393 -0.00018 -0.00011 0.00000 0.00007 -0.00013 0.00006 -0.00043 -0.00024 0.00006 -0.00004 -0.00001 -0.00011 0.00000 0.00010 -0.00019 -0.00009 0.00011 0.00048 0.00039 0.00076 3.73622 2.69286 2.69918 2.79422 2.66449 2.65696 2.06936 2.66767 2.06642 2.67377 2.06951 2.06909 2.57325 2.07286 2.06855 2.07151 2.02506 2.13556 2.12252 2.11630 2.02575 2.14110 2.13310 2.06698 2.08302 2.08572 2.09467 2.10279 2.09412 2.09239 2.09665 2.08724 2.08837 2.10757 2.21049 2.01455 2.05810 2.10410 2.15095 2.02807 3.13880 0.00646 -0.01292 3.13793 -0.00828 3.11952 -3.13983 -0.01203 2.98207 -0.14894 -0.17020 2.98197 -3.13442 0.00635 -0.00164 3.13913 0.00529 3.13928 -3.12239 0.01160 -0.00176 -3.13945 3.14066 0.00297 -0.00002 3.13763 -3.13399 0.00366 3.13539 -0.01896 -0.01702 3.11182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.010209 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.240191e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 4 4 5 5 6 6 7 8 8 9 9 3 3 4 8 5 6 10 7 11 7 12 13 9 14 15 16 1.9771 1.425 1.4283 1.4786 1.41 1.406 1.0951 1.4117 1.0935 1.4149 1.0951 1.0949 1.3617 1.0969 1.0946 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 1 2 2 2 6 3 3 7 4 4 7 5 5 6 2 2 9 8 8 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 8 8 2 5 5 6 10 10 7 11 11 7 12 12 6 13 13 9 14 14 15 16 16 116.0278 122.3609 121.6085 121.2516 116.0696 122.6768 122.2169 118.4277 119.3506 119.5019 120.0159 120.4821 119.9844 119.8837 120.1304 119.5905 119.6534 120.7556 126.6436 115.4288 117.9248 120.5585 123.2363 116.2012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 3 3 8 8 3 3 4 4 1 1 2 2 2 2 10 10 3 3 11 11 4 4 12 12 2 2 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 1 5 1 5 6 10 6 10 9 14 9 14 7 11 7 11 7 12 7 12 6 13 6 13 5 13 5 13 15 16 15 179.8359 0.3771 -0.7598 179.7814 -0.4848 178.7082 -179.8939 -0.7009 170.6359 -8.7423 -9.9926 170.6291 -179.5789 0.3698 -0.094 179.8547 0.3105 179.8641 -178.8753 0.6783 -0.1045 -179.8751 179.9471 0.1764 -0.0011 179.767 -179.5535 0.2146 179.6381 -1.1138 -0.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.894462 0.000000 1.900275 1.394713 0.000000 4.191341 1.394941 2.415964 0.000000 2.834027 2.415807 1.394792 2.789715 0.000000 4.689101 2.415966 2.789636 1.394918 2.415875 0.000000 4.149757 2.789695 2.415948 2.416052 1.394854 1.394829 0.000000 3.211471 1.458419 2.501189 2.439984 3.769810 3.729552 4.247227 0.000000 3.782581 2.452622 3.364544 3.271746 4.616698 4.549572 5.099361 1.323850 0.000000 5.061496 2.167154 3.408910 1.087557 3.877125 2.143522 3.394045 2.655859 3.303939 0.000000 2.941119 3.408425 2.166730 3.876720 1.087155 3.393410 2.142937 4.663340 5.458208 4.964015 0.000000 5.775093 3.400274 3.875733 2.154225 3.400056 1.086097 2.153969 4.593429 5.344259 2.463607 4.287120 0.000000 4.987449 3.875805 3.400334 3.400161 2.154366 2.153895 1.086109 5.333238 6.164040 4.287658 2.463344 2.480450 0.000000 3.556480 2.169968 3.079820 3.038047 4.333938 4.304444 4.827588 1.086034 2.091910 3.136883 5.180725 5.124325 5.895335 0.000000 4.465397 3.435870 4.327296 4.230536 5.633661 5.559758 6.150723 2.093596 1.084782 4.109509 6.443137 6.313994 7.223159 2.418331 0.000000 3.992631 2.722024 3.480552 3.383435 4.566953 4.493409 4.989511 2.110333 1.085022 3.480402 5.371392 5.248509 5.992773 3.071233 1.855585 0.000000 1.6552773 0.9562561 0.6254111 -9.91020 -9.90716 -9.89531 -0.81571 -0.75784 -0.73322 -0.67879 -0.66500 -0.57163 -0.55501 -0.51273 -0.46751 -0.43150 -0.42629 -0.40567 -0.38825 -0.38437 -0.34830 -0.33886 -0.32061 -0.30451 -0.28325 -0.25796 -0.23718 -0.23613 -0.21823 -0.04820 -0.04306 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0.03666 0.03373 0.04392 -0.11152 -0.06938 -0.00663 -0.06049 0.10340 -0.10605 0.13243 -0.04990 -0.05380 0.04836 -0.04139 -0.01642 -0.00892 -0.04681 0.06348 -0.15335 0.01065 0.30561 0.08406 -0.02953 0.63514 0.99061 0.21522 -0.47290 -0.00043 -0.02842 -0.71046 -0.19434 0.03847 0.01862 0.01650 -0.01017 0.00391 0.00539 0.00438 -0.00782 0.00046 -0.00008 -0.00020 0.00099 0.00078 0.00003 0.00099 0.00036 0.00266 -0.00877 0.00471 0.01352 0.00767 0.01152 -0.01796 -0.00659 -0.03377 -0.01745 -0.03893 0.05489 -0.07625 -0.04715 -0.00226 -0.09211 0.03198 0.01395 0.11963 -0.00011 -0.01024 0.00020 -0.03792 0.02217 0.00871 -0.07582 -0.02546 -0.01963 0.04126 -0.03204 -0.01333 -0.22448 -0.08494 -0.27898 0.56671 0.31364 -1.07086 0.40553 -0.70683 -0.11817 -1.30176 -0.83498 -0.13761 -0.24695 -0.05950 -0.38075 -0.41657 -0.34115 -0.57955 0.32139 0.09130 0.76916 -0.30551 -0.54007 0.67540 -0.21804 -0.07482 0.00422 0.21064 -0.41826 0.07102 -0.20730 0.82224 0.31942 -0.12678 0.56111 -2.10782 0.81547 -1.74775 -0.98735 0.19613 -1.05604 0.39996 0.53231 0.23718 -0.66259 -0.02373 -0.08556 -0.25690 0.08018 0.33050 -1.18577 -1.85961 -0.36900 1.79003 -0.25640 0.19913 2.73027 0.86729 -0.31550 -0.06221 -0.04464 0.07715 -0.03577 -0.03937 -0.03697 0.04904 -0.01781 -0.00016 -0.00034 -0.00011 -0.00007 -0.00008 -0.00003 -0.00012 -0.00032 0.00963 -0.00370 0.04613 0.03499 0.05631 -0.06982 -0.03559 -0.10754 -0.09837 0.05402 -0.04688 -0.03279 -0.12953 0.03924 0.08705 -0.14124 -0.00794 -0.13178 -0.00080 -0.00876 -0.00793 -0.00822 0.00500 0.00183 0.00281 0.00663 0.00697 -0.01060 -0.00522 -0.00245 0.00182 0.03742 -0.05958 0.05986 -0.02738 -0.02756 0.02632 0.07256 0.09896 0.00342 -0.08329 0.00605 0.05178 -0.00408 0.09951 0.08152 -0.01566 0.04400 -0.03829 0.00100 -0.02113 0.02368 0.02797 0.00245 0.02394 -0.01810 -0.03636 -0.01592 0.06362 0.00408 -0.03043 -0.04583 -0.05154 -0.06266 -0.07813 -0.03903 0.12125 0.05553 0.04209 -0.00034 0.01108 -0.00169 -0.07144 0.00141 0.21016 -0.06516 -0.02416 0.16267 0.14552 -0.24183 0.44023 0.36898 0.46564 0.98829 -0.43799 0.15252 0.73396 0.06946 0.00424 0.02109 0.01430 0.00220 0.00027 -0.00211 -0.00134 -0.01032 0.00442 0.00144 0.00202 0.00011 -0.00013 0.00073 -0.00053 -0.00115 0.00077 0.00056 -0.00730 0.00504 0.00826 0.01624 -0.03576 -0.01752 -0.04586 -0.03329 0.01583 -0.02302 -0.01926 -0.06746 0.02167 0.05628 -0.09579 -0.00890 -0.09980 -0.00284 0.00662 -0.00425 -0.01239 0.00799 0.00445 -0.02303 0.03816 0.01951 0.08247 -0.21547 -0.10809 0.03213 0.27870 -0.46590 0.44426 -0.19854 -0.43941 0.18329 0.63429 0.99890 -0.51222 -0.97627 0.04869 0.60141 -0.19895 1.06786 0.76235 -0.24011 0.73299 -0.56862 0.08109 -0.60912 0.55865 0.75052 -0.50698 0.22921 0.14038 -0.31861 -0.30493 0.92560 -0.02001 -0.11796 -1.00953 -0.76764 0.01362 -0.88589 1.80228 -0.16488 1.78737 1.12402 -0.19945 1.08792 0.00759 -0.24785 0.20717 -0.88164 0.17034 0.21905 -0.20173 -0.53833 0.17032 -0.83387 -0.57517 -0.85501 -2.33947 0.82371 -0.26129 -3.20147 -0.80734 0.12002 -0.06300 -0.01042 -0.08256 0.02471 0.01234 0.00999 0.08527 0.00073 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21231 0.79395 1.23822 1.08438 1.35405 0.40633 0.28466 0.54094 0.02162 0.01906 0.02161 1.17430 0.81390 0.76015 0.36851 0.93278 0.91418 0.78739 -0.06470 -0.29314 0.16895 1.17443 0.81386 0.73954 0.74014 0.89123 0.84438 0.83682 0.09518 -0.00987 0.28612 1.17437 0.81401 0.75546 0.52365 0.92122 0.93812 0.77037 0.04406 0.18915 0.23784 1.17436 0.81404 0.75748 0.49194 0.90600 0.95270 0.77281 -0.04956 0.14700 0.21714 1.17438 0.81414 0.75703 0.50079 0.92933 0.93600 0.76037 0.04076 0.07538 0.23493 1.17438 0.81414 0.75714 0.50843 0.94253 0.91729 0.76610 0.15391 -0.03530 0.23703 1.17437 0.81402 0.75863 0.45317 0.90766 0.77184 0.95261 0.02295 0.24675 0.11748 1.17443 0.81421 0.76048 0.54694 0.93566 0.75321 0.94108 0.17963 0.25030 0.15256 0.51749 0.22326 0.51638 0.23178 0.51993 0.24264 0.51917 0.24104 0.51836 0.23573 0.51783 0.25845 0.51599 0.25179 -0.9033 1.4727 0.0041 1.7277 -54.9574 -60.8194 -63.4709 1.8497 1.2365 0.6182 4.7918 -1.0702 -3.7216 1.8497 1.2365 0.6182 -39.3009 66.5229 -0.4657 -19.1014 24.5630 -2.2990 -3.4550 22.8678 -0.0632 -1.1384 -921.7041 -876.3647 -112.6413 76.1805 10.0118 37.5243 10.3123 -2.6362 4.0410 -304.1097 -193.2890 -180.0395 1.8263 2.1247 26.5447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.977067 0.000000 1.977124 1.424992 0.000000 4.279464 1.428330 2.420123 0.000000 2.889158 2.487605 1.409977 2.814673 0.000000 4.779810 2.481597 2.804706 1.406018 2.442822 0.000000 4.227590 2.874668 2.437477 2.442791 1.411686 1.414891 0.000000 3.272103 1.478632 2.544120 2.537775 3.847040 3.836173 4.353282 0.000000 4.602345 2.538496 3.816422 3.049087 5.020197 4.452728 5.277917 1.361695 0.000000 5.149696 2.174509 3.415101 1.095066 3.909602 2.164582 3.431313 2.740696 2.728020 0.000000 2.944999 3.469810 2.174014 3.908117 1.093502 3.438495 2.180535 4.717345 5.965200 5.003048 0.000000 5.874825 3.466675 3.899800 2.170385 3.437160 1.095135 2.181018 4.707380 5.107399 2.488438 4.347903 0.000000 5.059787 3.969563 3.428878 3.439355 2.172824 2.187511 1.094918 5.448182 6.354250 4.340406 2.508119 2.524542 0.000000 2.715703 2.186883 2.725805 3.481315 4.131436 4.663513 4.927248 1.096915 2.111029 3.811326 4.813886 5.618071 6.002744 0.000000 5.117406 3.518048 4.678130 4.139414 5.965695 5.543325 6.328453 2.137307 1.094632 3.782017 6.850889 6.194288 7.412954 2.432127 0.000000 5.385925 2.857827 4.260393 2.827963 5.267138 4.175883 5.233517 2.166137 1.096203 2.154575 6.295885 4.622044 6.252424 3.112572 1.859970 0.000000 1.5055255 0.9019542 0.5644419 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2233 LenP2D= 8328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 8.31D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -321.803405207054 -321.855509797953 -0.052104590899 -321.953813523910 -0.098303725957 -321.952992581637 0.000820942272 -321.956786776016 -0.003794194379 -321.957445714637 -0.000658938621 -321.957448706919 -0.000002992282 -321.957452633797 -0.000003926878 -321.957452676068 -0.000000042271 -321.957452698336 -0.000000022268 -321.957452699449 -0.000000001113 -321.957452699636 -0.000000000187 -321.957452699641 -0.000000000005 -321.957452700 13 3.119534449915e+02 -1.484537900585e+03 4.793935941598e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16479757. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.55383895e-01 5.79424372e-01 1.63232248e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.015021442 -0.016710962 0.001062254 0.010298860 0.003088317 0.001704321 -0.013418700 0.002197477 -0.000546533 -0.011762685 0.009672020 -0.000651929 -0.009321937 -0.011835263 -0.002039404 -0.008095125 0.010317233 -0.000254631 -0.009837512 0.000059828 -0.001258838 -0.002111736 -0.005800465 0.020708381 0.022267949 0.008186466 -0.018629623 0.005738533 0.002663777 0.000822855 0.000197941 -0.005614784 -0.000556106 -0.004043203 0.005081415 -0.000263933 -0.005852900 -0.002027383 -0.000892602 0.004471183 -0.000816983 0.008842210 0.007838174 0.001938058 -0.000761306 -0.001390286 -0.000398751 -0.007285115 0.022267949 0.008284325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -321.972637981658 -321.972671840157 -0.000033858499 -321.972671933446 -0.000000093289 -321.972671940915 -0.000000007469 -321.972671963263 -0.000000022349 -321.972671963738 -0.000000000475 -321.972671963777 -0.000000000039 -321.972671963803 -0.000000000026 -321.972671963799 0.000000000004 -321.972671964 9 3.113833392916e+02 -1.469108242285e+03 4.719276762520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16478216. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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= 5565 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 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 -9.967847 -9.938169 -9.924634 -9.922711 -9.921564 -9.919988 -9.917236 -9.905775 -0.806428 -0.750491 -0.727883 -0.677912 -0.665262 -0.579268 -0.550096 -0.515750 -0.467437 -0.438389 -0.415895 -0.403799 -0.382266 -0.377306 -0.355151 -0.339381 -0.322890 -0.310521 -0.281405 -0.278119 -0.255113 -0.227876 -0.211193 -0.080799 -0.052080 -0.050540 0.000468 0.041715 0.054475 0.056226 0.093627 0.097178 0.115088 0.121200 0.130363 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0.02042 0.02505 0.09411 -0.06733 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21420 0.78521 1.27091 1.04870 1.34085 0.45786 0.28683 0.54709 0.02147 0.00870 0.02121 1.17438 0.81393 0.75837 0.42583 0.91848 0.89400 0.78529 -0.08957 -0.38429 0.17553 1.17455 0.81386 0.74437 0.73124 0.89441 0.79905 0.81968 0.12766 -0.00795 0.27166 1.17438 0.81401 0.75310 0.55720 0.92222 0.92399 0.76302 0.07599 0.14911 0.23570 1.17439 0.81409 0.75713 0.51358 0.89882 0.94292 0.77270 -0.03190 0.13320 0.21889 1.17440 0.81415 0.75523 0.52344 0.92174 0.92583 0.76155 0.03276 0.08653 0.24034 1.17442 0.81416 0.75769 0.52350 0.94026 0.90208 0.75919 0.15410 -0.02656 0.23303 1.17443 0.81406 0.76172 0.47315 0.89487 0.93421 0.77128 0.01415 0.10845 0.22496 1.17443 0.81424 0.75446 0.60158 0.93944 0.90707 0.76154 0.20355 0.14905 0.25927 0.51599 0.25418 0.51248 0.23605 0.51514 0.25269 0.51456 0.24779 0.51186 0.26150 0.51225 0.26780 0.51459 0.27330 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br C C C C C C C C H H H H H H H -0.003039 0.528061 -0.368527 -0.368738 -0.193831 -0.235974 -0.231862 -0.171279 -0.564627 0.229830 0.251471 0.232166 0.237651 0.226645 0.219951 0.212104 0.00000 -3.86185576e-01 6.78407128e-01 -1.43402448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9816 1.7243 -0.3645 2.0174 -53.6717 -59.5087 -67.2870 1.6207 0.5731 -1.8913 6.4841 0.6471 -7.1312 1.6207 0.5731 -1.8913 -29.2037 88.7421 -17.1630 -10.5652 26.7031 -5.7944 -7.9147 25.8046 -9.4840 -0.8458 -902.0446 -1025.9676 -128.1243 29.8132 -13.0826 10.2177 81.0498 -24.0726 104.8897 -320.0888 -213.1577 -207.3938 20.9313 -7.8407 2.5004 0 -321.972672 4.5E-9 5.076E-6 4.8207465,0.4811119,-5.3018583,1.2049207,0.4260903,-1.4061526 C01 [X(C8H7Br1)] -0.3861856 0.6784071 -0.1434024 @ -0.000001198 0.000007050 0.000005961 -0.000005596 -0.000008263 0.000006307 0.000007067 -0.000009449 0.000007170 -0.000001201 0.000011529 -0.000007625 -0.000006224 0.000008186 -0.000005633 0.000001756 0.000001176 -0.000003839 0.000000775 -0.000005153 -0.000001028 0.000001876 -0.000007194 0.000000419 0.000007007 0.000008526 -0.000003123 0.000003508 -0.000002978 -0.000002525 -0.000001061 0.000000613 0.000002142 -0.000000963 -0.000002417 -0.000007989 0.000000016 0.000001296 -0.000005716 -0.000001474 0.000001816 0.000006343 -0.000000794 -0.000001198 0.000005791 -0.000003492 -0.000003539 0.000003345 175.98959999999994 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000016264 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H7Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.98959999999994 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10550.inp" -scrdir="/scratch/" chk=000016264-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 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 (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| 0.000070 0.000021 0.115941 0.028148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.587429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 363.8245567056 105 239 105 31 31 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.977067 0.000000 1.977124 1.424993 0.000000 4.279464 1.428331 2.420123 0.000000 2.889157 2.487605 1.409976 2.814673 0.000000 4.779809 2.481597 2.804706 1.406018 2.442822 0.000000 4.227589 2.874668 2.437476 2.442791 1.411686 1.414891 0.000000 3.272103 1.478632 2.544120 2.537775 3.847039 3.836174 4.353282 0.000000 4.602345 2.538496 3.816423 3.049087 5.020197 4.452729 5.277918 1.361695 0.000000 5.149696 2.174509 3.415101 1.095066 3.909602 2.164582 3.431314 2.740697 2.728020 0.000000 2.944998 3.469810 2.174014 3.908118 1.093503 3.438495 2.180534 4.717345 5.965201 5.003048 0.000000 5.874825 3.466675 3.899800 2.170385 3.437160 1.095135 2.181018 4.707380 5.107400 2.488439 4.347904 0.000000 5.059787 3.969564 3.428878 3.439356 2.172824 2.187510 1.094918 5.448182 6.354250 4.340406 2.508119 2.524542 0.000000 2.715703 2.186883 2.725805 3.481315 4.131436 4.663514 4.927247 1.096916 2.111029 3.811326 4.813886 5.618072 6.002744 0.000000 5.117406 3.518048 4.678130 4.139414 5.965695 5.543326 6.328453 2.137307 1.094632 3.782017 6.850889 6.194288 7.412954 2.432128 0.000000 5.385925 2.857826 4.260393 2.827962 5.267137 4.175883 5.233516 2.166136 1.096203 2.154575 6.295884 4.622044 6.252423 3.112572 1.859970 0.000000 C8H7Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 1.5055253 0.9019544 0.5644419 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= 2278 NPrTT= 11370 LenC2= 2233 LenP2D= 8328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 8.31D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -321.836215241669 -321.878282263531 -0.042067021863 -321.965259380113 -0.086977116581 -321.963744556591 0.001514823522 -321.971877336893 -0.008132780302 -321.972681096656 -0.000803759763 -321.972696080105 -0.000014983449 -321.972701449185 -0.000005369080 -321.972701627981 -0.000000178796 -321.972701636835 -0.000000008854 -321.972701640808 -0.000000003973 -321.972701640927 -0.000000000118 -321.972701640964 -0.000000000038 -321.972701640971 -0.000000000007 -321.972701641 14 3.113830696369e+02 -1.469107639486e+03 4.719273115022e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=16478388. IVT= 53089 IEndB= 53089 NGot= 402653184 MDV= 387112701 LenX= 387112701 LenY= 387101235 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652915 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=16470955. 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 49 vectors produced by pass 0 Test12= 4.50D-15 1.96D-09 XBig12= 3.86D+02 1.60D+01. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.50D-15 1.96D-09 XBig12= 5.57D+01 2.16D+00. 48 vectors produced by pass 2 Test12= 4.50D-15 1.96D-09 XBig12= 4.99D-01 9.88D-02. 48 vectors produced by pass 3 Test12= 4.50D-15 1.96D-09 XBig12= 3.30D-04 2.13D-03. 31 vectors produced by pass 4 Test12= 4.50D-15 1.96D-09 XBig12= 3.53D-08 2.25D-05. 6 vectors produced by pass 5 Test12= 4.50D-15 1.96D-09 XBig12= 4.58D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 4.50D-15 1.96D-09 XBig12= 6.64D-16 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 232 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.642 0.274 137.886 0.923 0.330 37.767 250.302 8.151 284.137 2.614 1.574 53.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT340.700S 2017-04-21T14:05:10.000+02:00 -9.96786 -9.93818 -9.92465 -9.92272 -9.92158 -9.92000 -9.91725 -9.90578 -0.80643 -0.75049 -0.72789 -0.67792 -0.66527 -0.57927 -0.55010 -0.51575 -0.46744 -0.43840 -0.41590 -0.40380 -0.38227 -0.37731 -0.35517 -0.33938 -0.32290 -0.31053 -0.28141 -0.27812 -0.25512 -0.22788 -0.21119 -0.08080 -0.05208 -0.05055 0.00046 0.04172 0.05449 0.05626 0.09362 0.09718 0.11507 0.12119 0.13035 0.14983 0.15917 0.17874 0.20096 0.20945 0.22456 0.24011 0.25240 0.26948 0.28464 0.29147 0.30189 0.32985 0.34108 0.34896 0.35368 0.36380 0.36766 0.37217 0.37694 0.38305 0.40021 0.41348 0.42218 0.43356 0.43649 0.46617 0.49081 0.50339 0.51154 0.52782 0.54969 0.58024 0.60800 0.62636 0.68662 0.71483 0.74081 0.76659 0.88668 0.89765 0.94128 0.96060 0.97780 1.02327 1.07493 1.11688 1.14802 1.16911 1.21422 1.30249 1.34413 1.43805 7.77185 22.26162 22.48242 22.53869 22.55868 22.63838 22.67028 22.69881 22.76403 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br C C C C C C C C H H H H H H H -0.003062 0.527919 -0.368472 -0.368670 -0.193863 -0.235975 -0.231864 -0.171259 -0.564604 0.229833 0.251482 0.232176 0.237668 0.226644 0.219962 0.212085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br C C C C C C C C -0.003062 0.527919 -0.368472 -0.138838 0.057619 -0.003799 0.005804 0.055385 -0.132557 0.00000 7.80849694e-01 -1.42247131e-01 -6.44720838e-03 1.29642353e+02 2.74178782e-01 1.37885831e+02 9.23301706e-01 3.30353043e-01 3.77669483e+01 -0.0002 0.0001 0.0004 5.4837 11.3434 12.2059 40.3042 122.2265 172.9181 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 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 40.2135 122.2230 172.9176 225.7560 265.0026 304.6053 422.0509 468.0842 489.5559 559.9524 643.2351 646.1565 744.2962 776.2368 781.3290 868.7990 938.5824 953.6679 987.5485 999.8908 1015.4821 1018.0081 1056.1972 1119.5346 1174.6677 1213.5790 1277.6630 1314.9106 1363.4218 1422.2145 1433.7377 1459.5600 1563.5553 1597.8954 1640.4259 3102.2665 3128.6163 3134.8556 3147.8788 3161.7001 3175.8030 3206.6745 2.2027 3.5829 5.4050 3.0329 5.2753 5.5881 2.5327 4.7313 3.3710 3.4791 2.8227 3.5405 1.5730 3.1755 2.1082 1.4643 1.3436 1.3791 1.3439 7.1771 1.1604 1.8258 1.7139 1.8127 1.0704 1.7743 1.6841 1.2961 5.0152 2.3096 1.3640 2.1546 5.5891 6.6646 4.2761 1.0608 1.0917 1.0852 1.0899 1.0953 1.1000 1.1135 0.0021 0.0315 0.0952 0.0911 0.2183 0.3055 0.2658 0.6108 0.4760 0.6427 0.6881 0.8709 0.5134 1.1273 0.7583 0.6512 0.6974 0.7390 0.7722 4.2277 0.7050 1.1148 1.1265 1.3386 0.8702 1.5396 1.6198 1.3203 5.4929 2.7525 1.6519 2.7043 8.0504 10.0259 6.7796 6.0152 6.2957 6.2836 6.3634 6.4509 6.5363 6.7462 0.0371 0.0736 0.3342 5.6759 1.1527 2.8452 10.8170 1.8248 0.5495 6.7088 5.7366 14.0742 32.2926 18.9944 43.3669 0.4621 73.7910 8.9280 0.0504 66.8238 18.9172 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