Gaussian 09 GINC-KIMIK2023 CBGUSER 000076113 EM64L-G09RevD.01 9-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 144.02159999999998 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(1,2,3)/rA:14BrSiCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12029.inp" -scrdir="/scratch/" chk=000076113.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 000076113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 28 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 27.9769284 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 3 4 4 4 5 5 5 2 3 4 5 6 7 8 9 10 11 12 13 14 2.2186 1.8587 1.8587 1.8584 1.0944 1.0944 1.0943 1.0943 1.0944 1.0943 1.0943 1.0944 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 107.826 107.803 107.8236 111.0592 111.0776 111.0823 111.1719 110.827 111.1749 107.7866 107.9339 107.7956 111.1751 111.1733 110.8232 107.9475 107.782 107.7888 110.8334 111.1744 111.1767 107.7832 107.787 107.9345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 60.132 179.9879 -60.1429 -57.7705 62.0853 -178.0455 178.0701 -62.0741 57.7951 -60.1439 60.1494 -179.9936 57.7726 178.0659 -62.077 -178.0706 -57.7773 62.0797 -179.9921 -60.1345 60.1442 62.0685 -178.074 -57.7953 -62.0779 57.7797 178.0583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 1326 NPrTT= 5894 LenC2= 1321 LenP2D= 4656. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 5.79D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01254 0.01315 0.01316 0.01866 0.05500 0.06204 0.06205 0.06214 0.06215 0.06216 0.07857 0.07869 0.10804 0.15569 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.17194 0.19228 0.19237 0.21992 0.22001 0.22453 0.34140 0.34309 0.34311 0.34314 0.34314 0.34316 0.34318 0.34321 0.35746 RFO step: Lambda=-1.58293497D-08. 1 2 0.00021757 0.00000004 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 4.52419 3.59314 3.59300 3.59263 2.08603 2.09171 2.08607 2.08604 2.08606 2.09178 2.09178 2.08605 2.08603 1.84515 1.84527 1.84584 1.97041 1.97145 1.97141 1.93280 1.92979 1.93408 1.89041 1.88466 1.89060 1.93312 1.93405 1.92937 1.88466 1.89055 1.89060 1.92941 1.93393 1.93342 1.89026 1.89058 1.88474 1.04722 -3.14046 -1.04389 -0.96200 1.13350 -3.05311 3.05767 -1.13002 0.96656 -1.04806 1.04324 3.13952 0.96110 3.05239 -1.13451 -3.05855 -0.96726 1.12903 -3.13996 -1.04416 1.04735 1.13319 -3.05419 -0.96268 -1.12981 0.96599 3.05750 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00018 -0.00007 -0.00007 -0.00007 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00015 0.00003 -0.00002 -0.00018 -0.00002 0.00002 0.00003 0.00015 -0.00017 -0.00002 -0.00001 0.00016 0.00001 0.00002 -0.00001 -0.00002 -0.00018 -0.00006 0.00004 0.00013 -0.00011 -0.00002 0.00008 -0.00001 0.00008 0.00018 0.00002 -0.00017 -0.00007 0.00007 -0.00012 -0.00002 -0.00002 -0.00021 -0.00012 0.00007 0.00017 -0.00003 0.00002 0.00012 -0.00008 0.00013 0.00023 0.00003 0.00020 -0.00002 -0.00002 -0.00002 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 -0.00007 -0.00008 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00003 0.00003 0.00000 -0.00007 0.00000 0.00001 0.00003 0.00002 -0.00007 0.00000 0.00000 0.00005 0.00001 0.00001 0.00000 0.00001 -0.00008 0.00010 0.00013 0.00017 0.00008 0.00011 0.00015 0.00010 0.00013 0.00017 -0.00024 -0.00030 -0.00026 -0.00023 -0.00029 -0.00025 -0.00023 -0.00030 -0.00026 0.00028 0.00032 0.00023 0.00027 0.00030 0.00022 0.00030 0.00033 0.00025 0.00002 -0.00009 -0.00009 -0.00009 0.00004 -0.00002 0.00004 0.00004 0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00005 0.00006 0.00002 -0.00007 -0.00001 -0.00004 0.00003 0.00018 0.00006 -0.00002 -0.00025 -0.00001 0.00003 0.00006 0.00018 -0.00025 -0.00002 -0.00001 0.00021 0.00002 0.00004 -0.00001 -0.00001 -0.00026 0.00005 0.00016 0.00030 -0.00002 0.00009 0.00023 0.00009 0.00021 0.00035 -0.00022 -0.00047 -0.00033 -0.00016 -0.00041 -0.00027 -0.00026 -0.00051 -0.00037 0.00036 0.00049 0.00021 0.00029 0.00043 0.00014 0.00043 0.00056 0.00028 4.52421 3.59305 3.59291 3.59254 2.08608 2.09169 2.08611 2.08608 2.08610 2.09176 2.09176 2.08609 2.08607 1.84520 1.84533 1.84586 1.97034 1.97144 1.97138 1.93284 1.92997 1.93414 1.89039 1.88441 1.89059 1.93316 1.93411 1.92954 1.88441 1.89053 1.89059 1.92962 1.93395 1.93345 1.89025 1.89057 1.88449 1.04727 -3.14030 -1.04358 -0.96203 1.13359 -3.05288 3.05776 -1.12981 0.96691 -1.04827 1.04277 3.13919 0.96094 3.05199 -1.13478 -3.05881 -0.96777 1.12865 -3.13961 -1.04367 1.04756 1.13348 -3.05377 -0.96254 -1.12939 0.96655 3.05778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000009 0.000651 0.000218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.071489e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 3 4 4 4 5 5 5 2 3 4 5 6 7 8 9 10 11 12 13 14 2.3941 1.9014 1.9013 1.9011 1.1039 1.1069 1.1039 1.1039 1.1039 1.1069 1.1069 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 105.7195 105.726 105.759 112.8961 112.9555 112.9536 110.7415 110.5687 110.8146 108.3126 107.9832 108.3236 110.7598 110.8131 110.5446 107.9829 108.3204 108.3236 110.547 110.806 110.7766 108.304 108.3224 107.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 60.0013 -179.9352 -59.8102 -55.1188 64.9447 -174.9303 175.1914 -64.7451 55.3798 -60.0492 59.773 179.8814 55.067 174.8892 -65.0024 -175.2422 -55.4199 64.6884 -179.9067 -59.8261 60.0087 64.927 -174.9924 -55.1576 -64.7336 55.3471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.02159999999998 AuxInfo=1/0/N:3,4,5,1,2/E:(1,2,3)/rA:14BrSiCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.218601 0.000000 3.301742 1.858657 0.000000 3.301261 1.858652 3.064620 0.000000 3.301512 1.858423 3.064769 3.064850 0.000000 3.458121 2.474196 1.094406 3.270909 4.015666 0.000000 4.288907 2.469537 1.094355 3.300679 3.300843 1.768346 0.000000 3.458252 2.474193 1.094344 4.015578 3.271400 1.769994 1.768397 0.000000 3.457651 2.474154 3.270936 1.094293 4.015652 3.100330 3.596777 4.270125 0.000000 3.457707 2.474208 4.015622 1.094401 3.271354 4.270225 4.305695 4.870878 1.770102 0.000000 4.288490 2.469476 3.300548 1.094349 3.300927 3.596614 3.163996 4.305601 1.768198 1.768362 0.000000 4.288727 2.469388 3.300833 3.301011 1.094328 4.305800 3.164333 3.597231 4.305857 3.597254 3.164534 0.000000 3.457909 2.473986 4.015689 3.271323 1.094361 4.870837 4.305779 4.270634 4.270474 3.100963 3.597191 1.768250 0.000000 3.458018 2.473976 3.271362 4.015715 1.094307 4.270583 3.597244 3.101176 4.870784 4.270507 4.305850 1.768249 1.769935 0.000000 3.1672984 1.4705845 1.4705231 -3.50626 -3.50066 -3.50066 -0.73336 -0.66000 -0.62828 -0.62824 -0.44109 -0.38829 -0.37868 -0.37866 -0.36158 -0.36155 -0.34906 -0.30299 -0.29400 -0.29396 -0.24441 -0.24439 -0.00390 0.04688 0.04691 0.05024 0.06995 0.06999 0.08149 0.12575 0.12712 0.12713 0.16406 0.18485 0.18486 0.19944 0.19946 0.20723 0.23794 0.25929 0.25931 0.27763 0.27766 0.28745 0.34996 0.34998 0.38678 0.40538 0.48336 0.48351 0.48542 0.50594 0.50601 0.52151 0.84809 0.89916 0.89919 1.02375 1.02378 1.03374 1.08921 1.08925 1.08999 1.15686 1.15687 1.19369 4.82631 4.98794 4.98805 5.46975 6.98077 22.58147 22.60254 22.60255 142.88075 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 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 -65.46775 -9.87751 -9.87750 -9.87749 -5.09248 -3.50626 -3.50066 -3.50066 -0.73336 -0.66000 -0.62828 -0.62824 -0.44109 -0.38829 -0.37868 -0.37866 -0.36158 -0.36155 -0.34906 -0.30299 -0.29400 -0.29396 -0.24441 -0.24439 -0.00390 0.04688 0.04691 0.05024 0.06995 0.06999 0.08149 0.12575 0.12712 0.12713 0.16406 0.18485 0.18486 0.19944 0.19946 0.20723 0.23794 0.25929 0.25931 0.27763 0.27766 0.28745 0.34996 0.34998 0.38678 0.40538 0.48336 0.48351 0.48542 0.50594 0.50601 0.52151 0.84809 0.89916 0.89919 1.02375 1.02378 1.03374 1.08921 1.08925 1.08999 1.15686 1.15687 1.19369 4.82631 4.98794 4.98805 5.46975 6.98077 22.58147 22.60254 22.60255 142.88075 -0.00011 0.00002 0.00003 0.00004 -0.00094 -0.00079 0.00000 0.00000 0.55604 -0.20420 0.00009 -0.00005 -0.16018 -0.07246 -0.00002 0.00007 0.00003 -0.00005 0.00000 0.07464 0.00006 -0.00003 0.00000 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0.07167 -0.00030 -0.08107 -0.33078 0.23610 -0.02967 -0.54363 0.32696 -0.70201 -0.80981 0.45646 -0.89470 -1.32583 -0.88432 0.70053 -1.35663 -0.81032 -0.02781 -0.00120 0.00888 -1.16030 -0.03229 -0.25181 0.13427 -0.26450 0.13546 -0.05537 0.05585 -0.13905 -0.04439 -0.00003 0.00022 -0.00045 0.00004 -0.00035 -0.00015 0.00001 0.00001 0.01411 0.06985 0.11512 -0.00060 -0.06824 -0.11570 -0.02045 -0.05093 -0.21561 0.05520 -0.00010 -0.09830 0.00675 0.00038 0.04915 -0.01692 0.07093 0.02238 0.01035 0.00260 0.00672 0.02650 -0.05773 -0.04134 -0.01857 0.11128 -0.05161 -0.08230 -0.05295 0.01015 -0.02381 0.00002 0.06571 -0.00825 -0.01651 -0.08798 0.01939 -0.03332 0.00078 -0.00172 -0.00002 -0.02794 -0.00515 -0.05626 -0.04774 -0.00039 -0.02079 -0.11505 0.21035 -0.14738 0.00760 -0.76161 0.37764 -0.40687 -0.71232 0.39709 -0.00833 0.28262 -0.07492 0.75728 0.02838 -0.00008 0.00255 0.03359 -0.01416 0.00584 -0.01423 -0.01812 0.00583 0.00025 -0.00141 0.00346 0.00005 0.00382 -0.00069 0.00366 0.00243 -0.00416 0.00832 0.00903 -0.00005 -0.04907 -0.08581 -0.01734 -0.04318 -0.14111 0.03612 -0.00006 -0.08308 0.00702 0.00039 0.07854 -0.02704 0.18881 0.10408 0.04801 0.23759 0.05493 0.21532 0.09448 -0.78030 -0.11539 0.68083 -1.13717 -1.54112 -0.99125 0.32248 -0.75771 -0.00025 0.24024 -0.02703 -0.05410 -0.07902 0.01785 -0.47790 0.26353 -0.59933 -0.00001 -0.08108 -0.03816 -0.40497 -0.02297 -0.01220 -0.63518 -0.70114 -0.81001 -1.00297 0.05196 1.42683 -0.70722 0.70400 1.38023 -0.76952 0.01582 0.00823 -0.00226 -1.16048 -0.03228 0.00968 -0.28520 -0.26440 0.13513 -0.05532 0.09256 0.11781 -0.04439 -0.00003 0.00004 -0.00048 -0.00001 -0.00030 0.00000 0.00004 0.00015 0.01590 0.06556 0.11461 0.00312 -0.05409 0.08270 0.15164 -0.07374 0.09027 -0.05964 0.14110 0.01220 0.08097 0.08013 0.02114 0.00443 -0.03412 0.01175 -0.02630 0.01762 -0.08295 0.02887 0.03437 -0.01048 0.10098 -0.03078 0.02009 0.00749 0.03677 0.06793 -0.05481 0.06609 -0.02950 0.05864 -0.01929 -0.04289 0.01975 -0.02835 -0.02860 0.09712 -0.07721 -0.04054 0.00975 -0.00858 -0.00795 -0.03660 -0.04749 -0.08881 0.02287 0.04557 0.20838 -0.48387 -0.30693 0.52965 0.65714 0.06825 -0.60686 0.75268 0.39764 0.30846 -0.00449 -0.01151 -0.00647 0.01117 0.08092 0.01136 -0.00800 -0.01858 0.00559 0.00023 -0.00038 0.00353 0.00033 0.00356 -0.00118 0.00316 0.00181 0.00117 0.00265 0.00953 0.00486 -0.03581 0.05380 0.09790 -0.04456 0.05277 -0.02017 0.09918 0.00380 0.09633 0.05411 0.02454 0.02757 -0.07222 0.17439 0.08645 0.34465 -0.25961 0.19611 0.25770 -0.59008 1.05069 -0.36266 0.66980 -0.27328 0.83176 0.83681 -0.96510 1.05121 -0.11037 -0.04739 0.32208 -0.39432 0.02340 -0.02230 0.33425 0.69250 -0.84872 -0.23220 -0.00702 0.07873 -0.54253 -0.06870 -0.70730 -0.35007 -0.73020 -1.16790 -0.11907 0.83645 0.51981 -0.87913 -1.11451 0.00017 1.34859 -1.13660 -0.92031 -0.16787 0.07971 0.03138 -0.24228 -0.17546 -0.20667 -0.08266 0.05605 0.11491 -0.04199 -0.00003 0.00021 -0.00041 -0.00014 -0.00030 0.00000 0.00016 -0.00002 0.01590 0.06556 0.11459 -0.00431 -0.05411 0.08286 -0.16048 0.05143 0.10794 0.00889 -0.14105 0.01210 0.08862 -0.07156 0.01394 -0.01651 -0.03416 -0.01237 0.02598 0.01758 0.08671 -0.01414 0.03425 -0.00987 -0.08573 -0.06174 0.02003 0.03646 -0.00852 -0.00800 -0.08667 -0.06641 -0.02951 -0.05082 0.03510 -0.04718 0.00013 -0.02835 -0.05221 0.08679 0.07722 -0.04054 -0.01112 -0.00659 -0.00803 0.03477 -0.04885 -0.08879 0.02274 0.02379 -0.21195 -0.05092 0.56916 0.53154 0.27673 -0.58934 0.61646 0.45709 -0.71873 0.30832 -0.00450 0.01193 -0.00567 0.01117 0.08092 0.01136 -0.01617 -0.01217 0.00559 0.00023 -0.00131 0.00314 0.00107 0.00356 -0.00118 0.00289 0.00221 0.00117 0.00264 0.00947 -0.00496 -0.03582 0.05391 -0.10149 0.03541 0.05604 -0.00768 -0.09916 0.00372 0.10130 -0.04411 0.00236 -0.03684 -0.07219 0.17908 0.07641 0.34442 0.32213 0.04861 0.25715 -0.58365 -0.88144 -0.68273 0.66858 0.64310 -0.59516 0.10935 -1.26912 -1.05627 -0.11070 0.28521 0.15700 -0.36783 0.14429 -0.02220 -0.73608 0.22238 0.84881 -0.23247 0.02551 0.07582 -0.54261 0.04193 -0.70937 -0.35012 -0.72993 -1.14915 0.23905 0.09669 -0.97756 -0.88251 -0.56261 0.93546 -1.36635 -0.53215 1.36339 -0.16762 0.07973 -0.01484 -0.24385 -0.17552 -0.20667 -0.08262 0.09844 0.08165 -0.04200 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21281 0.77775 1.10804 1.32647 1.32651 0.30482 0.55015 0.55014 0.01274 0.02232 0.02232 0.74958 1.22051 0.89634 1.08518 0.82194 0.36833 1.96911 1.97866 1.97866 0.01178 0.00837 0.00837 0.39393 0.47830 0.47825 0.16126 0.24202 0.24212 1.17411 0.81443 0.70583 0.81719 0.91776 0.93082 0.93824 0.22427 0.23442 0.23959 1.17411 0.81443 0.70583 0.81720 0.91776 0.92820 0.94088 0.22429 0.23262 0.24145 1.17411 0.81443 0.70585 0.81718 0.91780 0.94465 0.92452 0.22429 0.24400 0.22997 0.50503 0.23438 0.50576 0.24984 0.50505 0.23436 0.50507 0.23428 0.50503 0.23436 0.50576 0.24982 0.50576 0.24980 0.50504 0.23433 0.50506 0.23430 -2.7988 0.0018 0.0017 2.7988 -53.4621 -48.8291 -48.8321 0.0009 0.0036 0.0001 -3.0877 1.5453 1.5423 0.0009 0.0036 0.0001 -59.2736 -2.9478 -0.6503 -15.0873 0.0085 0.0232 -15.0829 2.9687 0.6941 0.0031 -551.4744 -314.7034 -314.6805 0.0197 0.0563 0.9602 -0.0002 0.2988 0.0079 -151.3078 -151.3076 -104.8991 -0.0008 -0.1865 -0.9184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.02159999999998 AuxInfo=1/0/N:3,4,5,1,2/E:(1,2,3)/rA:14BrSiCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.394101 0.000000 3.437103 1.901406 0.000000 3.437194 1.901335 3.169146 0.000000 3.437783 1.901137 3.170072 3.169977 0.000000 3.556273 2.514076 1.103882 3.355444 4.115337 0.000000 4.449578 2.513839 1.106887 3.432995 3.432503 1.792088 0.000000 3.555453 2.515085 1.103901 4.115173 3.359893 1.785943 1.792227 0.000000 3.557154 2.514263 3.355326 1.103884 4.115452 3.168062 3.710224 4.347524 0.000000 3.555175 2.514998 4.115142 1.103897 3.360069 4.347334 4.442728 4.959043 1.785939 0.000000 4.449516 2.513471 3.433109 1.106924 3.431568 3.711041 3.332320 4.442596 1.792208 1.792255 0.000000 4.449999 2.513324 3.433651 3.431945 1.106922 4.441824 3.331402 3.715533 4.440456 3.713543 3.328627 0.000000 3.556349 2.514714 4.115817 3.359343 1.103888 4.958694 4.442061 4.351531 4.351833 3.176378 3.712019 1.792025 0.000000 3.557747 2.514308 3.357494 4.115589 1.103879 4.350018 3.710476 3.174141 4.958695 4.352268 4.440465 1.792227 1.785983 0.000000 2.9747434 1.3431641 1.3429399 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= 77 77 77 77 77 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1326 NPrTT= 5894 LenC2= 1321 LenP2D= 4632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 7.08D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -422.063140174865 -422.140847971757 -0.077707796892 -422.300989433862 -0.160141462105 -422.301942730532 -0.000953296670 -422.302904485210 -0.000961754677 -422.302912615481 -0.000008130272 -422.302912736659 -0.000000121178 -422.302912738013 -0.000000001354 -422.302912738349 -0.000000000336 -422.302912738353 -0.000000000004 -422.302912738359 -0.000000000005 -422.302912738 11 4.121491843210e+02 -1.429079041744e+03 3.758269943087e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5446541. IVT= 37289 IEndB= 37289 NGot= 939524096 MDV= 934976302 LenX= 934976302 LenY= 934969932 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.10112566e+00 6.91613995e-04 6.67169430e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 6 6 6 1 1 1 1 1 1 1 1 1 0.042191582 -0.000023563 -0.000040385 -0.030075903 -0.000024964 0.000028950 -0.000590101 -0.005292629 -0.007714848 -0.000608709 -0.004013249 0.008451386 -0.000588624 0.009356787 -0.000656402 0.002249635 -0.006297558 -0.000406094 -0.007991075 -0.000061866 -0.000113228 0.002263492 0.001903655 -0.006099572 0.002289285 -0.006238214 0.001370360 0.002292643 0.002759561 0.005700597 -0.007982239 -0.000048654 0.000116321 -0.007983963 0.000118684 -0.000003786 0.002265013 0.004317415 0.004680474 0.002268964 0.003544597 -0.005313773 0.042191582 0.009015899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.312009513483 -422.312015866903 -0.000006353420 -422.312015727518 0.000000139384 -422.312015997954 -0.000000270436 -422.312015999249 -0.000000001295 -422.312015999321 -0.000000000072 -422.312015999329 -0.000000000008 -422.312015999 7 4.117207510115e+02 -1.415969644018e+03 3.694708935169e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5446541. IVT= 37289 IEndB= 37289 NGot= 939524096 MDV= 934976302 LenX= 934976302 LenY= 934969932 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= 3003 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 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 -65.484652 -9.889681 -9.889657 -9.889654 -5.104190 -3.518323 -3.512730 -3.512729 -0.708292 -0.657748 -0.629162 -0.629108 -0.439505 -0.387297 -0.378218 -0.378182 -0.364386 -0.364372 -0.352854 -0.293540 -0.293507 -0.291549 -0.236650 -0.236645 -0.033855 0.037256 0.045480 0.045493 0.064191 0.064263 0.069248 0.115900 0.119723 0.119868 0.157316 0.177831 0.178044 0.185841 0.186019 0.194051 0.236538 0.249891 0.249929 0.273748 0.275917 0.275967 0.353063 0.353182 0.377406 0.406792 0.475098 0.482561 0.482684 0.497023 0.497213 0.542037 0.842594 0.880749 0.880993 1.007397 1.007541 1.024888 1.072897 1.073245 1.076599 1.132367 1.132569 1.161877 4.815203 4.961478 4.961784 5.410307 6.451604 22.566951 22.580566 22.580648 142.848823 92.155454 15.955871 15.955767 15.956070 13.059244 12.095671 12.098289 12.098306 0.614439 1.230848 1.325182 1.325205 1.421697 0.896848 0.929838 0.929931 0.954713 0.954716 1.003655 1.250912 1.250780 0.930428 0.733184 0.733328 1.391915 1.200939 0.563183 0.563476 0.828134 0.830066 0.607934 1.167874 0.650073 0.649983 0.916593 1.026881 1.026043 1.234088 1.233545 1.278115 1.309964 1.544143 1.545359 1.498437 1.329513 1.328359 1.167943 1.168035 1.133607 1.837650 2.068051 2.128137 2.123006 1.520599 1.526417 1.401292 2.940878 2.774608 2.775340 2.735535 2.735822 2.579318 2.548274 2.548660 2.563073 2.595454 2.595497 2.540772 9.569774 9.668775 9.668974 20.207618 5.056047 57.396828 57.391913 57.391913 369.770872 4.117207510115D+02 PT221.600S Fri Jun 9 10:22:19 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Si C C C H H H H H H H H H -0.214066 0.907298 -0.996662 -0.996760 -0.996799 0.260590 0.244404 0.260594 0.260656 0.260608 0.244417 0.244441 0.260634 0.260646 0.00000 -3.51832 -3.51273 -3.51273 -0.70829 -0.65775 -0.62916 -0.62911 -0.43950 -0.38730 -0.37822 -0.37818 -0.36439 -0.36437 -0.35285 -0.29354 -0.29351 -0.29155 -0.23665 -0.23665 -0.03385 0.03726 0.04548 0.04549 0.06419 0.06426 0.06925 0.11590 0.11972 0.11987 0.15732 0.17783 0.17804 0.18584 0.18602 0.19405 0.23654 0.24989 0.24993 0.27375 0.27592 0.27597 0.35306 0.35318 0.37741 0.40679 0.47510 0.48256 0.48268 0.49702 0.49721 0.54204 0.84259 0.88075 0.88099 1.00740 1.00754 1.02489 1.07290 1.07324 1.07660 1.13237 1.13257 1.16188 4.81520 4.96148 4.96178 5.41031 6.45160 22.56695 22.58057 22.58065 142.84882 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 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 -65.48465 -9.88968 -9.88966 -9.88965 -5.10419 -3.51832 -3.51273 -3.51273 -0.70829 -0.65775 -0.62916 -0.62911 -0.43950 -0.38730 -0.37822 -0.37818 -0.36439 -0.36437 -0.35285 -0.29354 -0.29351 -0.29155 -0.23665 -0.23665 -0.03385 0.03726 0.04548 0.04549 0.06419 0.06426 0.06925 0.11590 0.11972 0.11987 0.15732 0.17783 0.17804 0.18584 0.18602 0.19405 0.23654 0.24989 0.24993 0.27375 0.27592 0.27597 0.35306 0.35318 0.37741 0.40679 0.47510 0.48256 0.48268 0.49702 0.49721 0.54204 0.84259 0.88075 0.88099 1.00740 1.00754 1.02489 1.07290 1.07324 1.07660 1.13237 1.13257 1.16188 4.81520 4.96148 4.96178 5.41031 6.45160 22.56695 22.58057 22.58065 142.84882 -0.00010 0.00006 0.00002 0.00010 -0.00076 -0.00055 0.00000 0.00000 0.56152 -0.21563 0.00014 0.00002 -0.12508 -0.06422 -0.00008 -0.00015 0.00006 -0.00002 -0.00004 -0.00077 0.00000 0.07456 0.00000 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0.00356 -0.00041 0.00409 0.00005 -0.00364 0.00842 0.01060 -0.00002 -0.04854 -0.09619 -0.04280 -0.00817 -0.13682 0.06728 0.00005 0.03298 -0.00139 -0.07493 0.07080 -0.02433 0.15442 0.17072 0.11442 0.15141 0.02747 0.17430 -0.00576 -0.78158 0.78058 0.18829 -1.10318 -0.47702 1.73236 -0.43355 0.06337 -0.00153 0.19723 0.13029 -0.02344 -0.50594 0.20521 -0.01222 -0.10383 -0.62694 -0.00021 0.00607 -0.37150 -0.02493 -0.70272 -0.00951 -0.16380 0.50540 -0.83345 -0.90793 0.03312 -0.58231 1.47440 0.60393 1.51689 -0.26110 -0.00507 0.18170 -0.01309 -1.16368 -0.03824 -0.00863 -0.27469 -0.25941 0.10559 -0.05949 -0.13790 0.00612 -0.04101 -0.00003 -0.00047 0.00011 -0.00003 -0.00032 -0.00003 0.00006 0.00008 0.01870 0.06519 0.11365 0.00273 -0.05678 0.07974 -0.04336 0.16669 0.08313 -0.07256 0.13986 0.08417 0.06758 0.01306 0.00880 0.00012 -0.03179 0.03075 0.04212 -0.02710 -0.07955 0.02044 0.01991 -0.01575 -0.06405 0.07498 0.02267 0.02538 -0.00087 -0.07556 0.05897 0.07026 -0.02883 0.00053 0.04846 -0.02296 0.04086 -0.01597 0.03433 0.09761 -0.07522 -0.03751 -0.06584 -0.02400 -0.03548 -0.03966 -0.02838 0.06724 0.00933 -0.00770 -0.21941 -0.28119 -0.49421 0.54760 0.55041 0.30067 -0.61487 0.58727 -0.62770 0.25788 -0.00332 -0.00911 -0.00221 0.00338 0.08083 0.01136 0.01915 -0.00605 0.00565 0.00022 0.00347 -0.00038 0.00031 0.00330 -0.00112 0.00349 -0.00022 0.00248 0.00271 0.01110 0.00421 -0.03743 0.05305 -0.02400 0.10681 0.05280 -0.03044 0.09843 0.09658 0.04588 0.00245 0.00972 0.02566 -0.06264 0.33458 0.19214 0.14797 -0.32888 0.12284 0.02073 -0.62251 -0.69965 0.78919 0.66392 0.74366 0.21733 -1.12331 0.68590 1.02197 -0.10605 -0.23730 -0.15440 -0.03093 0.35370 0.01042 0.66182 0.38577 -0.74109 -0.13984 -0.59323 -0.02012 -0.39259 0.00242 -0.47760 -0.01872 -0.71598 -1.08426 0.28115 0.48755 0.85049 -0.89225 -0.99666 -0.38937 1.30824 -0.79344 1.19954 -0.07750 0.08011 0.01477 -0.23902 -0.14791 -0.18634 -0.08435 -0.12266 0.02518 -0.03892 -0.00003 -0.00047 -0.00011 0.00002 -0.00031 -0.00003 0.00007 -0.00008 0.01871 0.06520 0.11364 -0.00339 -0.05669 0.07990 0.02261 -0.17100 0.10763 -0.02137 -0.13993 0.07763 -0.07511 0.01272 0.00695 -0.00555 -0.03157 0.03060 -0.03775 0.03310 0.08188 -0.00548 0.02040 -0.01624 -0.02323 -0.09580 0.02273 -0.02156 -0.01400 -0.08986 -0.03318 -0.07001 -0.02883 -0.01703 -0.04546 -0.02287 0.04319 0.00926 -0.00083 0.10351 0.07522 -0.03774 -0.06565 0.02104 -0.03680 0.03575 -0.03337 0.06734 0.00889 0.00953 0.21901 0.54110 -0.16902 0.55057 0.42070 -0.46882 0.61182 0.65508 0.55732 0.25444 -0.00330 0.00901 -0.00283 0.00322 0.08113 0.01138 0.01960 0.00429 0.00565 0.00022 0.00347 0.00049 0.00012 0.00330 -0.00111 0.00349 0.00031 0.00247 0.00272 0.01108 -0.00429 -0.03742 0.05318 0.01804 -0.10815 0.05600 -0.02316 -0.09850 0.09204 -0.05463 0.00224 -0.00805 -0.02618 -0.06183 0.33406 0.08854 0.22658 0.35165 0.01420 0.02133 -0.62846 -0.26879 -1.01707 0.66507 -0.75362 -0.19937 -1.27656 -0.31091 -1.01773 -0.10598 -0.16992 0.22916 -0.03199 0.34722 -0.06867 -0.50150 0.57970 0.74103 -0.14258 -0.59204 -0.00983 -0.39300 -0.06171 -0.47430 -0.01854 -0.71587 -1.10290 -0.19850 -0.93292 0.28889 -0.89746 -0.81429 0.70362 -1.30239 -0.92525 -1.09971 -0.07001 0.08007 -0.03005 -0.23760 -0.14721 -0.18812 -0.08446 -0.12432 -0.01399 -0.03891 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21339 0.77051 1.06875 1.31827 1.31834 0.34154 0.57890 0.57890 0.01003 0.02867 0.02867 0.74961 1.22047 0.89721 1.08503 0.81594 0.44097 1.96594 1.97765 1.97765 0.01416 0.00898 0.00898 0.33792 0.46858 0.46852 0.23502 0.20933 0.20937 1.17416 0.81447 0.70470 0.82900 0.91012 0.92243 0.92241 0.22069 0.23987 0.24467 1.17416 0.81447 0.70469 0.82901 0.91010 0.92246 0.92241 0.22067 0.23824 0.24634 1.17416 0.81447 0.70470 0.82903 0.91011 0.92241 0.92256 0.22062 0.24866 0.23587 0.50112 0.23664 0.50095 0.25866 0.50110 0.23654 0.50112 0.23665 0.50110 0.23650 0.50094 0.25869 0.50093 0.25869 0.50110 0.23652 0.50111 0.23663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Si C C C H H H H H H H H H -0.255972 0.908672 -0.982536 -0.982568 -0.982597 0.262236 0.240394 0.262354 0.262228 0.262400 0.240368 0.240381 0.262379 0.262263 0.00000 -1.41590068e+00 8.59690766e-04 1.14138869e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5989 0.0022 0.0029 3.5989 -54.9406 -48.7269 -48.7284 -0.0009 0.0050 0.0008 -4.1420 2.0717 2.0702 -0.0009 0.0050 0.0008 -66.0919 -2.5667 -0.5518 -16.7968 0.0010 0.0295 -16.7894 2.5454 0.6037 0.0017 -609.8678 -329.4067 -329.2000 0.0061 0.0945 0.5621 0.0019 0.2644 0.0027 -163.6516 -163.5938 -109.8140 0.0159 -0.0695 -0.4927 0 -422.312016 8.325E-9 2.073E-5 -3.0794421,1.5402835,1.5391586,-0.0006575,0.0037485,0.0005726 C01 [X(C3H9Br1Si1)] -1.4159007 0.0008597 0.0011414 @ 0.000018748 0.000004036 0.000001841 0.000010689 0.000001017 0.000000002 -0.000030909 0.000033433 0.000045435 -0.000038906 0.000021085 -0.000054300 -0.000042061 -0.000059077 0.000007095 0.000007483 -0.000006717 -0.000016406 0.000005171 -0.000000724 -0.000011334 0.000011714 -0.000009105 -0.000014052 0.000005775 -0.000011113 0.000009849 0.000014643 -0.000016572 0.000014182 0.000005555 -0.000001974 0.000009639 0.000007548 0.000012553 0.000008409 0.000017173 0.000015842 -0.000001567 0.000007377 0.000017316 0.000001208 144.02159999999998 AuxInfo=1/0/N:3,4,5,1,2/E:(1,2,3)/rA:14BrSiCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000076113 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H9BrSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.02159999999998 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(1,2,3)/rA:14BrSiCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23487.inp" -scrdir="/scratch/" chk=000076113-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 000076113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 28 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 27.9769284 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 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 (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| 0.000063 0.000024 0.010084 0.003084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145117e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 212.4659852315 77 163 77 24 24 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.02159999999998 AuxInfo=1/0/N:3,4,5,1,2/E:(1,2,3)/rA:14BrSiCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.394101 0.000000 3.437103 1.901406 0.000000 3.437194 1.901334 3.169146 0.000000 3.437783 1.901137 3.170072 3.169977 0.000000 3.556273 2.514076 1.103881 3.355444 4.115336 0.000000 4.449578 2.513840 1.106888 3.432995 3.432503 1.792088 0.000000 3.555454 2.515085 1.103900 4.115173 3.359893 1.785942 1.792228 0.000000 3.557155 2.514263 3.355326 1.103884 4.115451 3.168063 3.710224 4.347525 0.000000 3.555176 2.514998 4.115142 1.103897 3.360069 4.347334 4.442729 4.959043 1.785939 0.000000 4.449517 2.513471 3.433109 1.106924 3.431567 3.711041 3.332320 4.442596 1.792209 1.792256 0.000000 4.450000 2.513324 3.433652 3.431945 1.106923 4.441824 3.331403 3.715533 4.440456 3.713543 3.328627 0.000000 3.556349 2.514714 4.115817 3.359342 1.103888 4.958694 4.442062 4.351532 4.351833 3.176379 3.712019 1.792025 0.000000 3.557747 2.514309 3.357495 4.115588 1.103880 4.350018 3.710476 3.174142 4.958695 4.352269 4.440465 1.792227 1.785983 0.000000 C3H9BrSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.02159999999998 AuxInfo=1/0/N:3,4,5,1,2/E:(1,2,3)/rA:14BrSiCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 2.9747437 1.3431641 1.3429398 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= 1326 NPrTT= 5894 LenC2= 1321 LenP2D= 4632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 7.08D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -422.086594609044 -422.159290896611 -0.072696287567 -422.310025764711 -0.150734868099 -422.310483288468 -0.000457523758 -422.312007362711 -0.001524074243 -422.312018931205 -0.000011568494 -422.312019112316 -0.000000181111 -422.312019119174 -0.000000006857 -422.312019120004 -0.000000000830 -422.312019120006 -0.000000000003 -422.312019120005 0.000000000002 -422.312019120 11 4.117207353690e+02 -1.415969618938e+03 3.694708792171e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5446823. IVT= 37571 IEndB= 37571 NGot= 4160749568 MDV= 4156201492 LenX= 4156201492 LenY= 4156195122 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749347 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5418703. 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.83D-15 2.22D-09 XBig12= 1.18D+02 8.36D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.83D-15 2.22D-09 XBig12= 1.68D+01 1.18D+00. 42 vectors produced by pass 2 Test12= 2.83D-15 2.22D-09 XBig12= 6.09D-02 6.83D-02. 40 vectors produced by pass 3 Test12= 2.83D-15 2.22D-09 XBig12= 2.21D-05 8.94D-04. 19 vectors produced by pass 4 Test12= 2.83D-15 2.22D-09 XBig12= 9.51D-10 8.53D-06. 1 vectors produced by pass 5 Test12= 2.83D-15 2.22D-09 XBig12= 2.48D-14 3.76D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 186 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.175 -0.005 63.329 -0.001 0.001 63.317 152.083 -0.014 92.097 0.000 0.003 92.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT142.100S Fri Jun 9 10:22:52 2017 -65.48465 -9.88968 -9.88966 -9.88965 -5.10419 -3.51832 -3.51273 -3.51273 -0.70829 -0.65775 -0.62916 -0.62911 -0.43951 -0.38730 -0.37822 -0.37818 -0.36439 -0.36437 -0.35285 -0.29354 -0.29351 -0.29155 -0.23665 -0.23665 -0.03386 0.03726 0.04548 0.04549 0.06419 0.06426 0.06925 0.11590 0.11972 0.11986 0.15732 0.17783 0.17804 0.18584 0.18602 0.19405 0.23654 0.24989 0.24993 0.27375 0.27592 0.27597 0.35306 0.35318 0.37741 0.40679 0.47510 0.48256 0.48268 0.49702 0.49721 0.54204 0.84259 0.88075 0.88099 1.00740 1.00754 1.02489 1.07290 1.07324 1.07660 1.13237 1.13257 1.16188 4.81520 4.96148 4.96178 5.41031 6.45161 22.56695 22.58057 22.58065 142.84882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Si C C C H H H H H H H H H -0.255971 0.908666 -0.982539 -0.982554 -0.982618 0.262237 0.240394 0.262352 0.262226 0.262397 0.240368 0.240388 0.262386 0.262268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Si C C C -0.255971 0.908666 -0.217556 -0.217563 -0.217576 0.00000 -1.41588783e+00 4.22030217e-04 -5.16103549e-05 9.01751180e+01 -4.66760412e-03 6.33292309e+01 -7.22288012e-04 1.07488979e-03 6.33173115e+01 -16.1757 -4.3690 -0.0014 -0.0009 0.0016 9.8474 108.6591 131.8670 137.5508 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 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 108.6561 131.7858 137.5327 148.2979 148.6131 185.4897 209.6678 212.7264 323.7299 599.3581 710.8766 710.9224 761.5946 812.0112 813.5996 920.8296 923.6622 924.3484 1304.2405 1305.3675 1318.7889 1427.7311 1440.6440 1440.9409 1443.8025 1444.1726 1458.9769 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