Gaussian 09 GINC-KIMIK2111 CBGUSER 000154288 EM64L-G09RevD.01 1-Sep-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 351.88999999999993 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:28BrBrOOOOO1O1CCC3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s7s9;s6s8s10;s5;s6;s1s13;s2s14;s9;s10;s13;s13;s14;s14;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14929.inp" -scrdir="/scratch/" chk=000154288.chk nprocshared=8 mem=21GB #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 000154288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 79 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 13 13 13 14 14 14 15 15 16 16 15 16 9 23 10 24 11 13 12 14 11 12 10 11 17 12 18 15 19 20 16 21 22 25 26 27 28 1.9512 1.9513 1.4224 0.9727 1.4225 0.9726 1.3652 1.4308 1.3652 1.4309 1.2244 1.2242 1.5305 1.52 1.0951 1.52 1.0959 1.5139 1.096 1.0966 1.514 1.0959 1.0967 1.0925 1.0933 1.0925 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 10 11 12 3 3 3 10 10 11 4 4 4 9 9 12 5 5 7 6 6 8 5 5 5 15 15 19 6 6 6 16 16 21 1 1 1 13 13 25 2 2 2 14 14 27 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 24 13 14 10 11 17 11 17 17 9 12 18 12 18 18 7 9 9 8 10 10 15 19 20 19 20 20 16 21 22 21 22 22 13 25 26 25 26 26 14 27 28 27 28 28 107.8898 107.5445 115.5444 115.5449 108.4493 107.7659 106.8602 113.8202 111.46 108.1974 108.438 107.7597 107.2069 113.8234 110.9246 108.4386 125.7587 109.7078 124.5239 125.7534 109.6949 124.5418 109.6426 109.0645 109.2765 109.273 110.551 109.0087 109.6434 109.0569 109.2786 109.2733 110.555 109.0089 110.1694 106.964 105.4757 111.9897 111.7523 110.1789 110.1649 106.9642 105.466 111.9934 111.7598 110.1804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 23 23 23 24 24 24 13 13 11 11 11 14 14 12 12 12 3 3 3 11 11 11 17 17 17 3 3 10 10 17 17 4 4 9 9 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 10 10 10 11 11 13 13 13 12 12 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 11 17 9 12 18 7 9 15 19 20 8 10 16 21 22 4 12 18 4 12 18 4 12 18 5 7 5 7 5 7 6 8 6 8 6 8 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 -55.3785 68.2607 -175.6504 171.7796 -64.5879 51.9548 0.0059 -178.9021 179.9978 60.3841 -58.6903 -0.0068 -178.9045 179.9977 60.3877 -58.6837 62.1023 -57.8108 179.5747 -57.8246 -177.7376 59.6478 179.4682 59.5552 -63.0594 174.8374 -4.0871 -64.8506 116.225 59.6281 -119.2963 174.8279 -4.0861 -64.8767 116.2093 59.0922 -119.8218 61.9622 -179.1203 -54.9495 -178.5519 -59.6345 64.5363 -58.579 60.3384 -175.4908 61.9695 -179.1134 -54.932 -178.5533 -59.6362 64.5452 -58.5774 60.3397 -175.4789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34795 LenC2= 6405 LenP2D= 20728. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 2.25D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00187 0.00403 0.00455 0.00546 0.00583 0.00762 0.01154 0.01521 0.02112 0.02138 0.03793 0.04152 0.05242 0.05364 0.05386 0.05418 0.05538 0.05620 0.05705 0.05745 0.05772 0.05803 0.05964 0.06336 0.06866 0.07787 0.10971 0.11277 0.13569 0.13642 0.14833 0.15742 0.15985 0.16000 0.16005 0.16121 0.16461 0.17095 0.17558 0.18425 0.18591 0.20656 0.21875 0.21979 0.22247 0.22339 0.23378 0.24727 0.25154 0.25473 0.25646 0.26469 0.26568 0.30526 0.30961 0.31443 0.32115 0.34017 0.34055 0.34128 0.34149 0.34304 0.34325 0.34434 0.34523 0.34633 0.34718 0.36002 0.40715 0.41696 0.43264 0.48010 0.50311 0.52726 0.53886 0.91783 0.94556 RFO step: Lambda=-2.95354891D-08. 1 2 0.00088674 0.00000041 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.82401 3.82329 2.73673 1.88219 2.73722 1.88264 2.61480 2.81307 2.61333 2.81344 2.36552 2.36608 2.96389 2.89106 2.08620 2.89088 2.08672 2.86493 2.09388 2.08511 2.86519 2.09382 2.08529 2.08012 2.07828 2.08014 2.07839 1.88227 1.88285 2.02575 2.02698 1.93452 1.91992 1.89222 1.90299 1.89394 1.92010 1.93324 1.91939 1.89464 1.90338 1.89424 1.91880 2.17649 1.94552 2.16104 2.17717 1.94578 2.16012 1.87808 1.89317 1.90235 1.92150 1.97037 1.89687 1.87708 1.89357 1.90139 1.92249 1.97052 1.89728 1.95680 1.83642 1.84261 1.93230 1.95612 1.93433 1.95630 1.83683 1.84283 1.93258 1.95577 1.93432 -1.71815 0.38774 2.48802 -1.75339 0.35182 2.45168 -0.06820 3.05595 -3.13906 1.06580 -0.99675 -0.06981 3.05576 3.13026 1.05110 -1.01162 1.10509 -1.00960 -3.09974 -1.01082 -3.12551 1.06754 -3.10213 1.06637 -1.02377 2.98200 -0.17685 -1.17640 1.94793 0.89865 -2.26020 2.99160 -0.16582 -1.16847 1.95729 0.90641 -2.25101 1.20306 -3.03515 -0.86562 -3.02001 -0.97503 1.19450 -0.89680 1.14818 -2.96548 1.20070 -3.03713 -0.86767 -3.02192 -0.97657 1.19289 -0.89738 1.14798 -2.96575 -0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00002 -0.00012 -0.00004 0.00000 -0.00006 0.00004 -0.00006 -0.00001 -0.00003 0.00023 -0.00005 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00007 0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00004 -0.00018 0.00017 0.00015 0.00002 -0.00004 -0.00007 -0.00016 0.00010 0.00000 0.00009 -0.00009 -0.00001 0.00005 -0.00003 0.00002 0.00002 0.00003 0.00000 -0.00005 -0.00002 0.00004 0.00001 0.00005 -0.00001 -0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00009 0.00004 0.00027 0.00057 0.00059 0.00070 0.00003 0.00006 -0.00011 -0.00014 -0.00014 0.00015 0.00030 -0.00035 -0.00036 -0.00035 -0.00013 -0.00021 -0.00019 -0.00010 -0.00017 -0.00015 -0.00017 -0.00024 -0.00022 -0.00006 -0.00002 -0.00007 -0.00003 -0.00022 -0.00018 -0.00023 -0.00009 -0.00008 0.00006 -0.00026 -0.00012 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00005 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00005 0.00006 0.00006 0.00008 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00006 -0.00001 -0.00007 -0.00002 -0.00005 -0.00005 0.00004 -0.00006 0.00003 -0.00001 0.00006 -0.00004 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00011 0.00009 0.00005 0.00003 0.00005 0.00003 -0.00002 -0.00006 0.00002 -0.00003 -0.00001 0.00002 0.00010 0.00001 -0.00001 -0.00012 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00004 -0.00004 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00001 0.00004 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00052 0.00050 0.00047 -0.00061 -0.00059 -0.00066 0.00014 0.00008 0.00002 -0.00002 -0.00002 0.00012 0.00008 -0.00095 -0.00099 -0.00100 0.00001 -0.00001 0.00013 -0.00002 -0.00005 0.00009 0.00004 0.00001 0.00015 0.00001 -0.00005 0.00006 0.00000 0.00003 -0.00004 -0.00001 -0.00006 0.00000 -0.00005 -0.00007 -0.00012 -0.00010 -0.00012 -0.00014 -0.00008 -0.00010 -0.00012 -0.00008 -0.00011 -0.00012 0.00005 0.00006 0.00003 0.00012 0.00013 0.00010 0.00006 0.00007 0.00004 -0.00002 0.00000 -0.00011 0.00000 -0.00019 -0.00006 -0.00004 -0.00011 0.00008 -0.00012 0.00002 -0.00004 0.00030 -0.00009 -0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00016 0.00006 0.00000 0.00008 0.00001 0.00004 -0.00010 -0.00017 0.00014 0.00014 0.00005 0.00006 -0.00007 -0.00016 -0.00002 0.00001 0.00006 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00004 0.00004 -0.00009 -0.00002 0.00005 0.00006 0.00005 -0.00001 -0.00010 -0.00005 -0.00006 0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00060 0.00054 0.00074 -0.00004 -0.00001 0.00004 0.00017 0.00014 -0.00009 -0.00015 -0.00017 0.00028 0.00037 -0.00130 -0.00135 -0.00135 -0.00012 -0.00022 -0.00006 -0.00011 -0.00022 -0.00006 -0.00013 -0.00023 -0.00007 -0.00005 -0.00008 -0.00001 -0.00004 -0.00019 -0.00022 -0.00024 -0.00015 -0.00008 0.00001 -0.00033 -0.00024 -0.00012 -0.00013 -0.00013 -0.00006 -0.00007 -0.00007 -0.00012 -0.00013 -0.00013 0.00008 0.00009 0.00007 0.00017 0.00019 0.00017 0.00004 0.00005 0.00003 3.82400 3.82329 2.73662 1.88220 2.73703 1.88258 2.61476 2.81296 2.61340 2.81332 2.36554 2.36604 2.96419 2.89097 2.08618 2.89085 2.08674 2.86497 2.09387 2.08512 2.86522 2.09383 2.08530 2.08011 2.07829 2.08013 2.07839 1.88228 1.88300 2.02581 2.02698 1.93460 1.91993 1.89225 1.90290 1.89377 1.92024 1.93338 1.91944 1.89470 1.90331 1.89408 1.91878 2.17650 1.94558 2.16097 2.17716 1.94580 2.16011 1.87808 1.89320 1.90240 1.92154 1.97028 1.89685 1.87714 1.89363 1.90144 1.92248 1.97042 1.89723 1.95674 1.83645 1.84264 1.93228 1.95614 1.93433 1.95632 1.83684 1.84281 1.93255 1.95577 1.93432 -1.71755 0.38828 2.48876 -1.75343 0.35181 2.45172 -0.06803 3.05609 -3.13914 1.06565 -0.99692 -0.06953 3.05614 3.12897 1.04975 -1.01298 1.10497 -1.00982 -3.09980 -1.01093 -3.12572 1.06748 -3.10226 1.06613 -1.02385 2.98195 -0.17693 -1.17642 1.94789 0.89846 -2.26041 2.99136 -0.16597 -1.16855 1.95730 0.90608 -2.25125 1.20294 -3.03528 -0.86575 -3.02007 -0.97510 1.19442 -0.89692 1.14805 -2.96561 1.20078 -3.03704 -0.86760 -3.02175 -0.97638 1.19306 -0.89734 1.14802 -2.96572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.004702 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.246990e-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 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 13 13 13 14 14 14 15 15 16 16 15 16 9 23 10 24 11 13 12 14 11 12 10 11 17 12 18 15 19 20 16 21 22 25 26 27 28 2.0236 2.0232 1.4482 0.996 1.4485 0.9963 1.3837 1.4886 1.3829 1.4888 1.2518 1.2521 1.5684 1.5299 1.104 1.5298 1.1042 1.5161 1.108 1.1034 1.5162 1.108 1.1035 1.1008 1.0998 1.1008 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 10 11 12 3 3 3 10 10 11 4 4 4 9 9 12 5 5 7 6 6 8 5 5 5 15 15 19 6 6 6 16 16 21 1 1 1 13 13 25 2 2 2 14 14 27 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 24 13 14 10 11 17 11 17 17 9 12 18 12 18 18 7 9 9 8 10 10 15 19 20 19 20 20 16 21 22 21 22 22 13 25 26 25 26 26 14 27 28 27 28 28 107.8463 107.8793 116.0668 116.1376 110.8401 110.0032 108.4161 109.0334 108.5147 110.0138 110.7665 109.9731 108.5548 109.0558 108.532 109.939 124.7037 111.4701 123.8182 124.7424 111.4851 123.7657 107.6063 108.4709 108.9967 110.0938 112.8939 108.6828 107.5489 108.4938 108.9418 110.1504 112.9023 108.7062 112.1165 105.2193 105.5739 110.7128 112.0771 110.829 112.0878 105.2428 105.5861 110.7285 112.0573 110.8282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 23 24 24 24 13 13 11 11 11 14 14 12 12 12 3 3 3 11 11 11 17 17 17 3 3 10 10 17 17 4 4 9 9 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 10 10 10 11 11 13 13 13 12 12 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 11 17 9 12 18 7 9 15 19 20 8 10 16 21 22 4 12 18 4 12 18 4 12 18 5 7 5 7 5 7 6 8 6 8 6 8 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 -98.443 22.2159 142.5532 -100.4619 20.1575 140.471 -3.9078 175.0931 -179.8547 61.0659 -57.1096 -3.9999 175.0824 179.3509 60.2239 -57.9618 63.3168 -57.846 -177.6022 -57.9155 -179.0783 61.1655 -177.7389 61.0983 -58.6579 170.856 -10.1327 -67.4029 111.6084 51.489 -129.4996 171.4062 -9.5009 -66.9485 112.1444 51.9335 -128.9736 68.9301 -173.9012 -49.5964 -173.0337 -55.865 68.4397 -51.3829 65.7858 -169.9094 68.7951 -174.0148 -49.7139 -173.1435 -55.9534 68.3475 -51.4159 65.7742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.88999999999993 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:28BrBrOOOOO1O1CCC3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s7s9;s6s8s10;s5;s6;s1s13;s2s14;s9;s10;s13;s13;s14;s14;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.417454 0.000000 6.451540 5.135418 0.000000 5.135074 6.451626 2.800996 0.000000 3.156996 6.380048 3.575423 3.498942 0.000000 6.379952 3.157124 3.499163 3.575393 4.628976 0.000000 5.110501 7.072236 2.671698 3.478444 2.305790 5.398511 0.000000 7.072113 5.110440 3.478525 2.671887 5.398465 2.305610 5.517814 0.000000 5.136402 4.902402 1.422412 2.396526 2.360844 2.972445 2.432896 3.499495 0.000000 4.902246 5.136320 2.396595 1.422540 2.972331 2.360701 3.499533 2.432953 1.530521 0.000000 4.383205 6.163642 2.377583 2.913166 1.365211 4.378065 1.224419 4.802409 1.519956 2.555742 0.000000 6.163614 4.383330 2.913263 2.377604 4.378095 1.365247 4.802418 1.224239 2.555802 1.519972 3.916505 0.000000 2.852392 7.686170 4.739621 4.567853 1.430819 6.051650 2.714050 6.730343 3.692125 4.306022 2.365517 5.763153 0.000000 7.686186 2.852420 4.568120 4.739743 6.051733 1.430910 6.730443 2.713959 4.306170 3.692124 5.763197 2.365631 7.473893 0.000000 1.951169 8.133663 5.975260 5.506940 2.407410 6.599923 4.206023 7.519367 4.752928 5.117613 3.668222 6.488838 1.513948 7.977373 0.000000 8.133641 1.951255 5.507301 5.975354 6.600010 2.407527 7.519520 4.205958 5.117823 4.752882 6.488890 3.668367 7.977367 1.513987 8.309843 0.000000 5.353936 4.031020 2.031270 3.358591 2.602932 2.712606 3.107979 3.924137 1.095095 2.183600 2.132866 2.830821 3.950864 3.985682 4.824272 4.500245 0.000000 4.027252 5.349385 3.355177 2.036391 2.703896 2.602629 3.918493 3.114129 2.177490 1.095873 2.823626 2.136571 3.978072 3.952124 4.492792 4.823125 2.556438 0.000000 3.835128 7.834166 4.888696 5.270036 2.067126 6.561767 2.689188 7.335190 4.026056 4.946536 2.642305 6.350429 1.096037 7.958261 2.142133 8.378609 4.160642 4.767327 0.000000 3.010230 8.437680 4.933552 4.395775 2.070237 6.509355 2.669145 6.826041 4.034947 4.484286 2.633503 5.999832 1.096645 7.939483 2.158775 8.606684 4.544366 4.234229 1.785193 0.000000 7.834100 3.835066 5.270119 4.888703 6.561708 2.067015 7.335143 2.689005 4.946540 4.025953 6.350331 2.642273 7.958137 1.095912 8.378495 2.142079 4.775686 4.164282 8.555950 8.343177 0.000000 8.437716 3.010278 4.396052 4.933749 6.509466 2.070363 6.826134 2.669118 4.484402 4.035005 5.999908 2.633613 7.939500 1.096674 8.606708 2.158882 4.239676 4.545775 8.343313 8.354516 1.785118 0.000000 6.541332 5.978502 0.972675 2.378043 3.852643 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6.773593 3.039440 0.996250 4.447006 3.729321 4.038614 2.199023 2.982071 1.994155 3.665808 2.364513 5.479759 4.715991 6.474851 6.064459 3.891160 2.821353 6.125653 5.184761 4.779369 4.735281 3.106162 0.000000 2.544802 9.191876 6.990303 6.385848 3.395232 7.691054 4.898396 8.570261 5.803822 6.128110 4.570062 7.531588 2.165764 9.140417 1.100753 9.407320 5.902628 5.474920 2.483244 2.585590 9.627838 9.675791 6.887365 7.372818 0.000000 2.549392 7.534260 6.152113 5.899473 2.615377 6.369554 4.659441 7.635367 4.853384 5.251940 3.947437 6.477697 2.182036 7.749510 1.099779 7.835746 4.660442 4.530807 2.584286 3.110462 8.314385 8.332880 6.292654 6.859825 1.811654 0.000000 9.199547 2.544804 6.383089 6.990142 7.688761 3.395059 8.570193 4.900095 6.126765 5.803338 7.530385 4.569960 9.138142 2.166092 9.407454 1.100761 5.472572 5.901360 9.623999 9.674970 2.485030 2.586046 7.365139 6.878883 10.495895 8.911016 0.000000 7.541392 2.549257 5.896911 6.148434 6.367759 2.615020 7.635134 4.653663 5.250493 4.849902 6.476752 3.942892 7.747911 2.181957 7.836576 1.099835 4.530231 4.655963 8.311830 8.332283 2.584354 3.110612 6.853250 6.278138 8.912005 7.308751 1.811698 0.000000 0.3645611 0.1164243 0.1073471 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34795 LenC2= 6400 LenP2D= 20644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 2.54D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -788.874362435382 -788.688572133139 0.185790302244 -789.093548892849 -0.404976759711 -789.096816766071 -0.003267873222 -789.201848454021 -0.105031687950 -789.209823414825 -0.007974960805 -789.210254802269 -0.000431387444 -789.210295733843 -0.000040931574 -789.210296971872 -0.000001238028 -789.210297167801 -0.000000195930 -789.210297219416 -0.000000051615 -789.210297222156 -0.000000002740 -789.210297222443 -0.000000000287 -789.210297222478 -0.000000000034 -789.210297222 14 7.691174596252e+02 -4.062831447035e+03 1.393462907285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626642. IVT= 124998 IEndB= 124998 NGot= 2818572288 MDV= 2667215155 LenX= 2667215155 LenY= 2667180118 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.78092107e-02 -1.57422576e+00 -9.88516944e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002855008 -0.002763964 -0.025253806 0.002734379 -0.002719819 0.024585684 -0.019992672 0.000974432 0.019056777 0.019082058 0.021597471 0.008159183 -0.012728376 -0.016211252 -0.006391566 0.014686622 -0.013644743 0.005255945 0.021245677 0.020235237 0.011942492 -0.021638312 0.021747192 -0.016885941 -0.005408854 0.003655517 0.002399429 0.005129477 -0.018339106 -0.010427172 -0.020289550 -0.006720185 -0.011862610 0.021294325 -0.011639449 0.017018236 0.026260682 -0.004660510 -0.000583001 -0.026840586 -0.004398941 0.001110515 -0.004199972 -0.000665622 0.012774004 0.004378427 -0.000899829 -0.011685937 -0.004436006 -0.004551841 -0.001428726 -0.000013116 -0.015049321 0.003277423 0.003723377 0.001907024 0.007413213 0.003645226 0.005138155 -0.000348685 -0.003766972 0.001911247 -0.007662901 -0.003419391 0.004960091 0.000490714 0.005321928 0.016697386 -0.006607214 -0.001844422 0.007682592 -0.013881014 0.004903716 0.001362016 0.001776584 -0.001472322 -0.003509864 0.003870826 -0.004915140 0.001461669 -0.002034515 0.001414807 -0.003555582 -0.004077934 0.026840586 0.011483027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.235237692360 -789.235256367616 -0.000018675257 -789.235256294385 0.000000073231 -789.235256522381 -0.000000227996 -789.235256549850 -0.000000027469 -789.235256562387 -0.000000012537 -789.235256562684 -0.000000000297 -789.235256562703 -0.000000000019 -789.235256562713 -0.000000000010 -789.235256563 9 7.681028224200e+02 -4.031368450682e+03 1.378395927025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626642. IVT= 124998 IEndB= 124998 NGot= 2818572288 MDV= 2667215155 LenX= 2667215155 LenY= 2667180118 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835198 -18.834686 -18.789314 -18.788735 -18.773783 -18.773771 -10.052668 -10.052107 -9.990414 -9.990022 -9.985447 -9.985319 -9.975075 -9.974862 -1.039889 -1.038115 -0.969666 -0.964443 -0.949434 -0.935757 -0.776887 -0.775542 -0.732808 -0.712198 -0.693190 -0.643564 -0.598509 -0.582749 -0.543326 -0.539206 -0.513880 -0.486136 -0.469615 -0.462808 -0.462344 -0.445683 -0.435431 -0.420453 -0.409499 -0.409215 -0.406831 -0.402992 -0.393203 -0.374587 -0.368566 -0.345460 -0.340256 -0.335082 -0.333330 -0.305160 -0.299040 -0.285226 -0.284080 -0.266112 -0.254273 -0.253704 -0.253263 -0.252779 -0.250611 -0.250431 -0.227115 -0.080842 -0.068217 -0.068100 -0.057285 0.018246 0.023936 0.025745 0.029930 0.031221 0.038182 0.040297 0.054276 0.055755 0.069438 0.095305 0.102315 0.102821 0.108963 0.121067 0.132511 0.140198 0.141649 0.149946 0.153866 0.157197 0.166545 0.170490 0.171153 0.177087 0.185081 0.195847 0.223030 0.231678 0.242792 0.244836 0.263285 0.271782 0.271881 0.272921 0.277240 0.281359 0.303761 0.304831 0.324595 0.326793 0.348312 0.356366 0.369155 0.373670 0.395595 0.399433 0.405776 0.414547 0.431545 0.441356 0.444894 0.453100 0.454001 0.468275 0.468406 0.479283 0.498971 0.504511 0.517018 0.518403 0.551796 0.610837 0.621927 0.665150 0.693050 0.702646 0.731523 0.760726 0.764220 0.769268 0.787962 0.807790 0.814215 0.851695 0.858641 0.863788 0.867228 0.871300 0.903860 0.914776 0.938835 0.941675 0.974913 0.987231 1.022222 1.037688 1.049005 1.057140 1.060387 1.081269 1.088735 1.098714 1.112925 1.188661 1.190058 1.199538 1.265378 1.367157 1.607765 1.645057 1.664791 1.691159 1.743559 1.753018 6.139473 6.170445 22.322226 22.442549 22.442978 22.454755 22.560225 22.567570 22.576641 22.608092 41.470969 41.479409 41.486596 41.513009 41.518594 41.536215 29.115285 29.115298 29.117134 29.117121 29.118097 29.118089 15.955767 15.955856 15.958763 15.958755 15.957775 15.956993 15.957912 15.957911 2.462621 2.490197 2.575218 2.732775 2.701305 2.716626 1.092241 1.047976 1.474274 1.207238 1.403352 1.654307 1.604700 1.612214 1.618273 1.723952 1.550875 1.643948 1.249604 1.190102 1.763326 1.265815 2.162125 1.838815 1.374365 1.350810 1.622063 1.440783 1.624013 1.574820 1.539300 1.374175 1.240192 2.172385 1.996309 2.299327 2.324172 2.257869 2.258859 2.406950 1.938796 0.815278 1.154132 2.348142 0.763857 0.771444 2.260736 2.302840 1.310750 1.310278 2.375419 1.833459 0.935924 2.143528 0.944292 0.576497 0.423071 0.724663 0.928834 0.415127 1.844846 1.130023 1.184292 1.381455 1.179896 1.981839 1.645646 1.203683 1.034774 2.195096 1.847293 1.760883 1.664057 1.384820 1.593970 1.712423 1.716912 1.662230 1.650365 1.579803 1.476811 1.835956 1.957145 2.154719 1.672218 1.469171 1.245837 1.545371 1.824289 1.635564 2.159043 1.752783 1.766888 2.236164 1.792085 1.866553 1.987678 1.803993 1.509377 1.489372 1.364253 1.953454 2.021576 1.842510 1.439097 1.652639 1.668917 2.328605 2.308887 1.726725 1.842369 2.071670 2.428733 2.371278 2.449881 2.345432 2.629913 2.416136 2.473976 2.612092 2.639539 2.628206 2.582699 2.621306 2.945389 2.904387 3.003036 2.760579 2.891614 2.956547 3.083932 2.674859 2.837600 2.878296 2.990078 2.781711 2.705095 2.724492 2.735585 2.622836 2.720893 2.578160 2.710900 2.940408 2.912650 3.020128 2.768920 2.719962 3.088679 3.070702 4.983465 5.108361 5.005718 5.277578 5.350792 5.041030 2.988375 2.999410 57.409695 57.401501 57.402999 57.406772 57.385559 57.379155 57.394318 57.377108 105.850219 105.850244 105.847390 105.847530 105.841265 105.843058 7.681028224200D+02 PT3803.500S Fri Sep 1 05:09:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O O O O C C C C C C C C H H H H H H H H H H H H 0.013116 0.028260 -0.404891 -0.431693 -0.229408 -0.223764 -0.187017 -0.194171 -0.223525 -0.253333 0.234398 0.241706 -0.201769 -0.199258 -0.717121 -0.722601 0.295572 0.257935 0.245172 0.260274 0.239654 0.265124 0.371204 0.373100 0.286543 0.296665 0.285860 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21424 0.76872 1.35180 1.35452 0.94413 0.54308 0.55594 0.19460 0.02597 0.02579 0.02428 1.21426 0.76870 1.35138 1.36397 0.93510 0.54247 0.56338 0.18712 0.02593 0.02499 0.02503 1.13233 0.85948 0.94444 0.91220 1.15645 0.99640 1.29273 0.41822 0.23539 0.49752 1.13233 0.85948 0.94428 0.91220 1.15364 1.03077 1.26128 0.41737 0.26051 0.47491 1.13240 0.85927 0.95180 0.89661 1.02971 1.13760 1.25215 0.22496 0.31608 0.44696 1.13240 0.85927 0.95180 0.89637 1.02856 1.14846 1.24276 0.22307 0.33011 0.43403 1.13255 0.85914 0.97754 0.86012 1.23939 1.10673 1.02611 0.37606 0.29650 0.35968 1.13255 0.85914 0.97743 0.86044 1.24113 1.09844 1.03267 0.37857 0.30498 0.34964 1.17440 0.81397 0.74261 0.60461 0.85704 0.83745 0.87243 0.09581 0.11159 0.08390 1.17440 0.81397 0.74261 0.60472 0.85547 0.85597 0.85541 0.09402 0.13064 0.06609 1.17463 0.81389 0.80807 0.23464 0.91603 0.78989 0.73268 0.03994 0.08760 0.15648 1.17463 0.81389 0.80804 0.23440 0.91580 0.78277 0.74021 0.04035 0.09325 0.15096 1.17442 0.81419 0.75136 0.59797 0.67383 0.93265 0.98056 0.02031 0.06410 0.18755 1.17442 0.81419 0.75139 0.59830 0.67285 0.93927 0.97464 0.01986 0.07921 0.17303 1.17442 0.81417 0.72546 0.82097 0.96020 0.91210 0.72945 0.25274 0.14996 0.13363 1.17442 0.81417 0.72542 0.82093 0.95970 0.92042 0.72175 0.25232 0.16101 0.12319 0.50725 0.20697 0.50716 0.20831 0.50779 0.24548 0.50753 0.22288 0.50772 0.24521 0.50756 0.22287 0.47144 0.15481 0.47111 0.15459 0.50692 0.21451 0.50668 0.19947 0.50690 0.21440 0.50665 0.19953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O O O O C C C C C C C C H H H H H H H H H H H H -0.003069 -0.002313 -0.445155 -0.446761 -0.247525 -0.246810 -0.233833 -0.234995 -0.193825 -0.193297 0.246149 0.245699 -0.196945 -0.197172 -0.673090 -0.673335 0.285784 0.284529 0.246738 0.269582 0.247070 0.269572 0.373755 0.374299 0.278570 0.293846 0.278706 0.293827 0.00000 -2.09270364e-02 -1.10922302e+00 5.00571966e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0532 -2.8194 0.1272 2.8227 -90.0686 -116.9353 -120.2653 0.7090 16.6908 -0.1378 19.0212 -7.8456 -11.1756 0.7090 16.6908 -0.1378 -2.1871 157.6949 15.7983 -4.6799 -2.5121 6.0781 2.0209 42.2072 3.6452 -42.5961 -5322.9696 -1793.9934 -1230.8263 41.7956 706.5757 40.6902 -1.1217 415.4513 11.2955 -1366.8415 -1321.3270 -536.1490 1.4420 202.1672 9.0656 0 -789.2352566 5.724E-9 2.19E-5 14.1417619,-5.8329868,-8.3087751,0.5271298,12.4091767,-0.102442 C01 [X(C8H12Br2O6)] -0.020927 -1.109223 0.0500572 @ -0.000000871 0.000000815 0.000009239 -0.000000341 0.000004113 0.000000357 0.000023076 -0.000023389 -0.000018803 -0.000045372 -0.000028898 0.000013819 0.000013957 0.000032040 0.000018242 -0.000047571 -0.000019804 0.000028621 0.000006542 0.000031638 0.000008648 0.000011883 -0.000024384 0.000012706 0.000005768 0.000030131 0.000074314 0.000019783 0.000058447 -0.000062343 -0.000020894 -0.000061124 -0.000043416 0.000009245 0.000032583 -0.000033882 -0.000026354 0.000012050 0.000006844 0.000049402 -0.000003026 -0.000020569 0.000001953 -0.000015026 -0.000013633 -0.000006414 -0.000006017 0.000017709 -0.000001702 0.000001886 -0.000006659 -0.000003104 -0.000012750 0.000001616 -0.000003311 0.000004162 -0.000001599 0.000006345 -0.000000216 -0.000002399 -0.000005092 0.000003215 0.000002123 -0.000007815 -0.000003304 0.000006429 -0.000004037 0.000001563 -0.000006934 0.000021963 -0.000015325 -0.000011124 -0.000001100 0.000002784 0.000007242 0.000002204 0.000000205 0.000009464 0.000000781 -0.000000078 -0.000000171 0.000001075 -0.000002292 0.000004161 351.88999999999993 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:28BrBrOOOOO1O1CCC3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s7s9;s6s8s10;s5;s6;s1s13;s2s14;s9;s10;s13;s13;s14;s14;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000154288 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12Br2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.88999999999993 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:28BrBrOOOOO1O1CCC3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s7s9;s6s8s10;s5;s6;s1s13;s2s14;s9;s10;s13;s13;s14;s14;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15960.inp" -scrdir="/scratch/" chk=000154288-Freq.chk nprocshared=12 mem=21GB #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 000154288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 79 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000055 0.024486 0.009750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.408086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.6344537959 186 422 186 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.88999999999993 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:28BrBrOOOOO1O1CCC3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s7s9;s6s8s10;s5;s6;s1s13;s2s14;s9;s10;s13;s13;s14;s14;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.477924 0.000000 6.682393 5.225428 0.000000 5.223739 6.683062 2.960638 0.000000 3.325375 6.404649 3.657841 3.538065 0.000000 6.413211 3.321875 3.530651 3.657835 4.627058 0.000000 5.274682 7.202124 2.748853 3.416366 2.335340 5.411910 0.000000 7.198532 5.284264 3.424704 2.746358 5.416363 2.335311 5.442080 0.000000 5.319106 4.983250 1.448215 2.483752 2.409308 2.975546 2.457476 3.455400 0.000000 4.983261 5.318978 2.484641 1.448474 2.980041 2.408817 3.451461 2.457054 1.568424 0.000000 4.553324 6.224874 2.440011 2.916542 1.383693 4.364052 1.251778 4.754933 1.529881 2.523002 0.000000 6.226345 4.555995 2.917533 2.439696 4.367136 1.382913 4.752543 1.252076 2.523278 1.529789 3.866881 0.000000 2.950144 7.802863 4.875725 4.533493 1.488614 6.091023 2.768855 6.745789 3.789083 4.300602 2.437375 5.763226 0.000000 7.811810 2.949430 4.527660 4.876149 6.091018 1.488809 6.742869 2.770674 4.297756 3.789335 5.761160 2.437827 7.563814 0.000000 2.023580 8.153849 6.077217 5.487857 2.424800 6.594359 4.251589 7.541311 4.818335 5.105227 3.708681 6.472358 1.516054 8.040853 0.000000 8.160747 2.023196 5.485353 6.076492 6.591964 2.424183 7.541346 4.252615 5.103945 4.817386 6.471219 3.708017 8.038485 1.516196 8.317537 0.000000 5.467756 4.057855 2.079959 3.417732 2.626574 2.649563 3.211359 3.846514 1.103968 2.185947 2.171486 2.751797 4.074107 3.909469 4.876767 4.422370 0.000000 4.059874 5.464142 3.418630 2.082159 2.655381 2.628335 3.843284 3.208098 2.186378 1.104247 2.752364 2.170659 3.913628 4.075454 4.424380 4.874915 2.490894 0.000000 3.941840 8.043552 5.034076 5.243337 2.118692 6.676196 2.726889 7.372948 4.148099 4.977699 2.715992 6.395755 1.108030 8.109030 2.163422 8.529806 4.363355 4.743349 0.000000 3.081855 8.513673 5.046376 4.254858 2.121975 6.461374 2.725896 6.748003 4.085019 4.384041 2.693696 5.908901 1.103394 7.944587 2.194864 8.586821 4.618600 4.081509 1.796796 0.000000 8.053829 3.941726 5.234118 5.031013 6.677084 2.119135 7.366281 2.717589 4.972418 4.145349 6.391843 2.711034 8.110108 1.108003 8.533408 2.164245 4.737949 4.363419 8.757757 8.392984 0.000000 8.521646 3.081473 4.249299 5.050182 6.460491 2.121512 6.745572 2.739455 4.381609 4.088136 5.906707 2.699799 7.943515 1.103485 8.588021 2.195162 4.076212 4.622119 8.390690 8.289522 1.797111 0.000000 6.768842 6.202143 0.996013 3.013124 3.736529 4.430384 2.211640 4.021398 1.993359 2.966198 2.371863 3.648093 4.724187 5.463993 6.072386 6.468282 2.827031 3.880058 4.798955 4.733534 6.101457 5.169679 0.000000 6.194301 6.773592 3.039439 0.996250 4.447006 3.729320 4.038615 2.199023 2.982071 1.994156 3.665808 2.364513 5.479760 4.715991 6.474851 6.064459 3.891160 2.821353 6.125652 5.184762 4.779368 4.735280 3.106162 0.000000 2.544802 9.191877 6.990304 6.385848 3.395233 7.691055 4.898396 8.570262 5.803823 6.128110 4.570063 7.531588 2.165764 9.140417 1.100754 9.407320 5.902629 5.474921 2.483245 2.585589 9.627838 9.675791 6.887365 7.372818 0.000000 2.549392 7.534260 6.152113 5.899474 2.615378 6.369554 4.659441 7.635367 4.853384 5.251940 3.947438 6.477697 2.182036 7.749510 1.099779 7.835747 4.660442 4.530808 2.584286 3.110462 8.314385 8.332880 6.292654 6.859825 1.811655 0.000000 9.199547 2.544803 6.383090 6.990143 7.688761 3.395060 8.570194 4.900095 6.126765 5.803338 7.530386 4.569961 9.138142 2.166092 9.407454 1.100761 5.472573 5.901360 9.623999 9.674971 2.485031 2.586047 7.365139 6.878883 10.495896 8.911016 0.000000 7.541392 2.549257 5.896912 6.148435 6.367759 2.615021 7.635134 4.653663 5.250493 4.849903 6.476753 3.942892 7.747911 2.181957 7.836576 1.099835 4.530232 4.655963 8.311830 8.332283 2.584354 3.110612 6.853250 6.278138 8.912006 7.308752 1.811698 0.000000 C8H12Br2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.88999999999993 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:28BrBrOOOOO1O1CCC3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s7s9;s6s8s10;s5;s6;s1s13;s2s14;s9;s10;s13;s13;s14;s14;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3645611 0.1164243 0.1073471 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= 7021 NPrTT= 34795 LenC2= 6400 LenP2D= 20644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 2.54D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -788.915646873321 -788.695603971378 0.220042901944 -789.112026269908 -0.416422298530 -789.135894959835 -0.023868689927 -789.220855226561 -0.084960266726 -789.234232470163 -0.013377243602 -789.235247348562 -0.001014878399 -789.235310094844 -0.000062746282 -789.235311145719 -0.000001050875 -789.235311279092 -0.000000133373 -789.235311342039 -0.000000062947 -789.235311353838 -0.000000011800 -789.235311356066 -0.000000002228 -789.235311356205 -0.000000000139 -789.235311356219 -0.000000000014 -789.235311356 15 7.681026579400e+02 -4.031368156109e+03 1.378395733017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154627690. IVT= 126046 IEndB= 126046 NGot= 2818572288 MDV= 2667214107 LenX= 2667214107 LenY= 2667179070 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571818 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510198. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 8.76D-15 1.15D-09 XBig12= 1.89D+02 4.95D+00. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.76D-15 1.15D-09 XBig12= 1.32D+02 3.18D+00. 84 vectors produced by pass 2 Test12= 8.76D-15 1.15D-09 XBig12= 1.96D-01 5.02D-02. 84 vectors produced by pass 3 Test12= 8.76D-15 1.15D-09 XBig12= 2.35D-04 1.48D-03. 62 vectors produced by pass 4 Test12= 8.76D-15 1.15D-09 XBig12= 3.99D-08 1.90D-05. 5 vectors produced by pass 5 Test12= 8.76D-15 1.15D-09 XBig12= 3.34D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.15D-09 XBig12= 1.03D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.330 0.013 121.278 5.271 -0.342 143.299 180.419 0.170 214.732 8.705 -0.789 255.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266.300S Fri Sep 1 05:11:36 2017 -18.83519 -18.83469 -18.78932 -18.78875 -18.77380 -18.77379 -10.05267 -10.05212 -9.99041 -9.99002 -9.98545 -9.98533 -9.97507 -9.97485 -1.03989 -1.03812 -0.96967 -0.96445 -0.94944 -0.93576 -0.77688 -0.77553 -0.73281 -0.71219 -0.69319 -0.64356 -0.59851 -0.58275 -0.54333 -0.53921 -0.51388 -0.48614 -0.46962 -0.46281 -0.46235 -0.44568 -0.43543 -0.42046 -0.40949 -0.40921 -0.40683 -0.40299 -0.39320 -0.37459 -0.36857 -0.34546 -0.34025 -0.33508 -0.33333 -0.30517 -0.29905 -0.28523 -0.28408 -0.26612 -0.25428 -0.25369 -0.25325 -0.25279 -0.25060 -0.25044 -0.22713 -0.08084 -0.06821 -0.06810 -0.05728 0.01824 0.02399 0.02575 0.02997 0.03123 0.03820 0.04029 0.05429 0.05581 0.06943 0.09530 0.10231 0.10282 0.10897 0.12106 0.13252 0.14020 0.14165 0.14994 0.15387 0.15720 0.16654 0.17051 0.17115 0.17710 0.18509 0.19583 0.22301 0.23167 0.24277 0.24481 0.26328 0.27178 0.27186 0.27290 0.27724 0.28136 0.30377 0.30483 0.32460 0.32679 0.34832 0.35638 0.36915 0.37368 0.39558 0.39944 0.40580 0.41455 0.43149 0.44135 0.44485 0.45311 0.45399 0.46830 0.46839 0.47928 0.49897 0.50445 0.51698 0.51834 0.55181 0.61082 0.62191 0.66514 0.69304 0.70264 0.73152 0.76072 0.76421 0.76925 0.78792 0.80777 0.81421 0.85168 0.85864 0.86377 0.86721 0.87130 0.90385 0.91480 0.93882 0.94167 0.97491 0.98720 1.02222 1.03769 1.04901 1.05715 1.06040 1.08127 1.08874 1.09872 1.11295 1.18866 1.19006 1.19954 1.26534 1.36711 1.60775 1.64505 1.66480 1.69116 1.74357 1.75300 6.13948 6.17045 22.32222 22.44255 22.44298 22.45475 22.56022 22.56757 22.57664 22.60808 41.47096 41.47940 41.48659 41.51299 41.51859 41.53620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O O O O C C C C C C C C H H H H H H H H H H H H -0.003041 -0.002328 -0.445157 -0.446722 -0.247452 -0.246833 -0.233737 -0.234977 -0.193814 -0.193584 0.245991 0.245811 -0.196936 -0.197120 -0.673109 -0.673339 0.285783 0.284574 0.246760 0.269590 0.247072 0.269571 0.373767 0.374310 0.278563 0.293838 0.278700 0.293819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br O O O O O O C C C C C C C C -0.003041 -0.002328 -0.071390 -0.072412 -0.247452 -0.246833 -0.233737 -0.234977 0.091969 0.090990 0.245991 0.245811 0.319414 0.319523 -0.100708 -0.100819 0.00000 -1.43766957e-02 -1.11016569e+00 -1.81706880e-02 1.34330179e+02 1.29749310e-02 1.21278395e+02 5.27081227e+00 -3.42035041e-01 1.43299170e+02 -0.0007 -0.0007 -0.0006 1.7209 3.4029 8.0378 9.3325 17.8618 22.4559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0482 17.8137 22.2169 27.2450 39.9282 65.3761 70.2753 91.4296 121.3302 132.0613 141.9945 179.3004 204.8982 221.1019 228.1876 254.8597 256.3711 312.9090 320.0718 370.3358 387.2936 423.9103 432.2874 459.9329 535.4969 538.1559 560.5080 579.0138 681.9700 750.7493 777.1812 800.8096 806.5830 849.5061 900.3674 919.1525 920.1347 960.5310 967.1067 979.1759 1025.3886 1040.5882 1073.2895 1073.7674 1151.8705 1165.5214 1166.8227 1178.6555 1210.3303 1210.7390 1217.7461 1243.9508 1264.9661 1276.4610 1276.6224 1308.6037 1360.6460 1362.3249 1375.3951 1388.3387 1432.0938 1432.4022 1453.0861 1453.1762 1634.1913 1635.7942 2998.6768 2998.8033 3045.4313 3055.3811 3063.0209 3063.3085 3083.6541 3084.0441 3148.0451 3148.3813 3483.9840 3488.6382 14.7445 10.6390 12.0623 5.4790 5.5832 12.0276 7.4067 7.3634 7.8799 3.9060 4.5312 8.9496 7.7967 1.6394 5.2692 2.2308 2.2699 5.7919 2.6518 4.5810 3.8992 4.1337 1.4031 2.7024 4.0572 3.8982 8.5462 6.1257 4.7544 4.0593 3.4826 3.4723 3.2116 5.1711 5.7471 2.3421 2.3294 1.9146 1.5772 2.3484 4.1607 4.6783 2.3981 2.3929 2.4105 1.2690 1.2391 3.0021 1.1956 1.2012 1.5321 1.2733 1.4906 1.1890 1.1926 1.4053 1.2649 1.3488 1.3805 1.4885 1.1156 1.1162 1.0778 1.0778 10.4621 10.5576 1.0613 1.0612 1.0843 1.0855 1.0598 1.0598 1.1003 1.1002 1.1098 1.1097 1.0652 1.0650 0.0007 0.0020 0.0035 0.0024 0.0052 0.0303 0.0216 0.0363 0.0683 0.0401 0.0538 0.1695 0.1929 0.0472 0.1617 0.0854 0.0879 0.3341 0.1601 0.3702 0.3446 0.4377 0.1545 0.3368 0.6855 0.6652 1.5819 1.2100 1.3028 1.3480 1.2394 1.3120 1.2310 2.1987 2.7450 1.1658 1.1620 1.0408 0.8691 1.3266 2.5775 2.9847 1.6276 1.6255 1.8844 1.0157 0.9940 2.4572 1.0319 1.0374 1.3386 1.1609 1.4053 1.1414 1.1452 1.4179 1.3797 1.4749 1.5387 1.6904 1.3480 1.3493 1.3408 1.3410 16.4616 16.6446 5.6228 5.6227 5.9251 5.9707 5.8586 5.8593 6.1643 6.1654 6.4798 6.4810 7.6181 7.6369 0.6067 1.1230 0.2157 3.6953 2.3398 0.4762 15.0568 7.9094 0.5948 0.9774 2.1044 0.8984 0.9659 129.1978 21.4755 0.8936 16.3273 30.6744 85.8784 12.1399 4.0756 34.6002 28.2400 0.1604 12.2325 7.5609 29.7877 23.3358 13.4002 7.3962 0.8858 8.2976 10.3068 5.1429 0.7486 52.5448 0.8036 4.2547 21.5329 0.9557 164.0303 188.4170 30.8295 30.5240 248.3898 9.5432 11.4515 244.2349 3.0815 5.0629 336.3787 50.7914 30.1627 71.6516 3.5549 8.7029 3.2691 1.1005 19.1257 29.6400 6.4358 19.3522 10.3827 25.2215 135.2167 238.8579 21.8755 5.4975 4.1774 14.8595 12.4418 10.6047 8.8718 8.8869 4.2338 3.9598 49.2920 30.1470 35 35 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.13 0.19 -0.07 -0.14 0.18 0.07 -0.04 -0.16 -0.03 0.05 -0.17 0.02 -0.02 -0.15 0.05 0.02 -0.14 -0.05 -0.07 -0.16 0.07 0.08 -0.16 -0.08 -0.02 -0.16 0.00 0.03 -0.17 0.00 -0.04 -0.16 0.05 0.05 -0.16 -0.05 -0.03 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