Gaussian 09 GINC-KIMIK2033 CBGUSER 000208890 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.92329999999987 0 1 AuxInfo=1/0/N:16,17,7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:35BrBrOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3s5;s4s6;s1s12;s2s13;s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21754.inp" -scrdir="/scratch/" chk=000208890.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208890 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 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 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 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 14 15 10 12 11 13 12 13 8 9 18 19 10 20 21 11 22 23 24 25 26 27 14 15 16 28 17 29 30 31 32 33 34 35 1.9738 1.9738 1.4628 1.3743 1.4628 1.3743 1.2042 1.2042 1.5322 1.5322 1.1085 1.1085 1.5252 1.1095 1.111 1.5252 1.1095 1.111 1.1049 1.1038 1.1038 1.1049 1.5187 1.5187 1.5108 1.1189 1.5108 1.1189 1.1032 1.1002 1.0995 1.1032 1.1002 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 11 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 3 3 3 8 8 24 4 4 4 9 9 26 3 3 5 4 4 6 1 1 1 12 12 16 2 2 2 13 13 17 14 14 14 30 30 31 15 15 15 33 33 34 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 5 14 14 6 15 15 12 16 28 16 28 28 13 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.0559 118.0546 110.9046 109.982 109.7954 109.795 109.9815 106.2766 111.0336 110.6449 110.4053 109.6696 109.5627 105.3701 111.0331 110.6451 110.4053 109.6698 109.563 105.3699 108.757 101.0485 108.9448 113.4601 112.928 110.9436 108.7493 108.9491 101.0523 112.9278 113.4606 110.9433 123.0388 107.3069 129.6466 123.0378 107.3072 129.6471 105.968 111.1507 105.6358 111.2736 110.7234 111.7946 105.9674 111.1506 105.6357 111.2743 110.7233 111.7946 111.9374 111.3723 111.9005 106.9301 107.0561 107.3546 111.9374 111.3723 111.9007 106.9296 107.0562 107.3547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 12 10 10 13 13 13 11 11 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 5 5 5 4 4 4 6 6 6 1 1 1 12 12 12 28 28 28 2 2 2 13 13 13 29 29 29 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 12 12 11 11 11 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 24 25 5 14 9 26 27 6 15 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 1 16 28 1 16 28 2 17 29 2 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 80.239 -160.1117 -43.2345 4.8488 -176.0767 80.313 -43.1581 -160.0385 4.8521 -176.0739 -179.1784 -57.1559 59.0989 -57.5355 64.4871 -179.2581 59.0694 -178.908 -62.6533 -179.173 -57.1504 59.1043 59.0745 -178.9029 -62.6482 -57.5298 64.4928 -179.2525 172.1588 60.5662 -66.782 49.5701 -62.0225 170.6292 -65.6275 -177.2201 55.4316 172.192 -66.749 60.5991 49.6032 170.6622 -61.9897 -65.5946 55.4645 -177.1874 98.5332 -140.5258 -15.5453 -82.4745 38.4666 163.447 98.5184 -140.5406 -15.5596 -82.4898 38.4512 163.4322 63.6129 -176.735 -56.5664 -54.2382 65.414 -174.4175 -178.6163 -58.9641 61.2044 63.6133 -176.7353 -56.5663 -54.2375 65.414 -174.4171 -178.616 -58.9646 61.2043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 9316 NPrTT= 45531 LenC2= 7642 LenP2D= 23966. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 1.63D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00340 0.00342 0.00428 0.00435 0.00517 0.00622 0.00623 0.00839 0.00861 0.02031 0.02045 0.03573 0.03707 0.03718 0.03841 0.04225 0.04357 0.04584 0.04823 0.04858 0.04903 0.05030 0.05074 0.05501 0.05625 0.05704 0.05710 0.05924 0.05932 0.05983 0.06012 0.08071 0.08074 0.08219 0.10969 0.11035 0.11575 0.11601 0.11992 0.12003 0.12041 0.13619 0.13751 0.13979 0.15114 0.15150 0.16000 0.16000 0.16009 0.16031 0.16112 0.17786 0.17834 0.21158 0.21904 0.22003 0.22096 0.22590 0.22980 0.22991 0.24283 0.24997 0.25001 0.25003 0.25282 0.27273 0.29226 0.29574 0.29875 0.29997 0.30510 0.31167 0.31292 0.31584 0.31676 0.32255 0.32499 0.32537 0.32652 0.32683 0.32763 0.32842 0.33151 0.33160 0.33263 0.33313 0.33326 0.33381 0.33665 0.33728 0.33737 0.33920 0.36614 0.37763 0.49672 0.50164 0.89443 1.02732 RFO step: Lambda=-3.22089502D-08. 1 2 3 0.00184265 0.00000206 0.00000000 0.00000094 0.00000005 0.00000005 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 R28 R29 R30 R31 R32 R33 R34 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.88647 3.88641 2.82775 2.62958 2.82768 2.62959 2.36479 2.36477 2.92297 2.92293 2.09704 2.09708 2.89952 2.09090 2.09040 2.89954 2.09088 2.09038 2.08301 2.08872 2.08877 2.08302 2.88263 2.88267 2.88211 2.07781 2.88213 2.07785 2.08170 2.09308 2.08227 2.08170 2.09306 2.08228 2.03151 2.03152 1.95544 1.91283 1.90860 1.90857 1.91291 1.86320 1.93923 1.91934 1.91456 1.90747 1.90748 1.87457 1.93929 1.91932 1.91456 1.90738 1.90750 1.87460 1.93121 1.80961 1.89513 1.95403 1.94200 1.92686 1.93114 1.89509 1.80967 1.94210 1.95402 1.92681 2.17197 1.91949 2.19145 2.17193 1.91955 2.19142 1.84919 1.91405 1.79398 1.97816 1.92492 1.98915 1.84922 1.91417 1.79405 1.97813 1.92497 1.98895 1.93299 1.90806 1.93384 1.88491 1.90971 1.89323 1.93315 1.90796 1.93379 1.88492 1.90967 1.89325 1.49580 -2.68950 -0.64030 0.08370 -3.08169 1.49753 -0.63862 -2.68777 0.08346 -3.08254 -3.10644 -0.99224 1.06572 -0.98456 1.12964 -3.09558 1.05229 -3.11669 -1.05873 -3.10477 -0.99065 1.06733 1.05410 -3.11497 -1.05699 -0.98279 1.13133 -3.09387 3.11616 1.10695 -1.05854 0.99500 -1.01421 3.10348 -1.05184 -3.06105 1.05664 3.11799 -1.05675 1.10875 0.99688 3.10532 -1.01237 -1.04995 1.05849 -3.05920 1.58149 -2.60203 -0.34805 -1.58422 0.51544 2.76942 1.58137 -2.60201 -0.34828 -1.58497 0.51484 2.76856 1.12956 -3.07874 -0.99308 -0.93287 1.14201 -3.05551 3.12955 -1.07876 1.00690 1.12961 -3.07865 -0.99305 -0.93291 1.14201 -3.05558 3.12963 -1.07863 1.00697 -0.00002 -0.00001 0.00001 0.00005 0.00001 0.00005 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 -0.00002 -0.00001 -0.00001 0.00006 -0.00001 0.00006 0.00008 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00006 -0.00002 0.00004 -0.00002 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0.00006 -0.00010 0.00011 0.00004 0.00002 -0.00004 -0.00002 -0.00008 0.00003 0.00009 -0.00003 0.00002 -0.00002 -0.00005 -0.00001 0.00006 -0.00004 0.00001 0.00004 0.00005 0.00002 0.00001 -0.00008 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00006 0.00001 0.00001 -0.00007 -0.00010 -0.00002 0.00010 0.00006 0.00002 -0.00007 -0.00010 -0.00002 0.00010 0.00006 0.00003 -0.00010 -0.00006 -0.00002 -0.00021 -0.00023 -0.00040 -0.00034 -0.00037 -0.00038 -0.00007 0.00091 0.00097 0.00099 0.00087 0.00093 0.00095 0.00093 0.00098 0.00100 0.00101 0.00103 0.00107 0.00099 0.00102 0.00106 0.00094 0.00096 0.00100 0.00102 0.00093 0.00098 0.00098 0.00089 0.00093 0.00093 0.00084 0.00089 0.00084 0.00080 0.00077 0.00082 0.00079 0.00075 0.00076 0.00073 0.00069 0.00054 0.00055 0.00050 0.00052 0.00053 0.00048 -0.00012 -0.00010 -0.00012 0.00020 0.00022 0.00020 0.00006 0.00008 0.00004 0.00003 0.00006 0.00002 0.00009 0.00011 0.00007 0.00011 0.00012 0.00008 0.00008 0.00010 0.00006 0.00011 0.00013 0.00009 3.88628 3.88627 2.82775 2.62972 2.82769 2.62971 2.36483 2.36481 2.92296 2.92291 2.09703 2.09706 2.89953 2.09090 2.09040 2.89955 2.09087 2.09038 2.08302 2.08872 2.08877 2.08303 2.88259 2.88263 2.88224 2.07780 2.88225 2.07785 2.08169 2.09306 2.08227 2.08170 2.09304 2.08228 2.03153 2.03154 1.95532 1.91290 1.90857 1.90855 1.91298 1.86322 1.93925 1.91935 1.91450 1.90750 1.90744 1.87462 1.93931 1.91932 1.91451 1.90740 1.90746 1.87465 1.93111 1.80972 1.89517 1.95405 1.94196 1.92684 1.93106 1.89511 1.80976 1.94207 1.95404 1.92679 2.17193 1.91948 2.19151 2.17189 1.91956 2.19146 1.84923 1.91407 1.79400 1.97808 1.92494 1.98915 1.84926 1.91419 1.79403 1.97807 1.92498 1.98896 1.93292 1.90797 1.93382 1.88501 1.90977 1.89325 1.93309 1.90786 1.93377 1.88501 1.90973 1.89328 1.49569 -2.68956 -0.64032 0.08349 -3.08192 1.49712 -0.63896 -2.68815 0.08307 -3.08261 -3.10553 -0.99127 1.06671 -0.98369 1.13057 -3.09464 1.05321 -3.11571 -1.05773 -3.10376 -0.98961 1.06841 1.05509 -3.11394 -1.05593 -0.98185 1.13230 -3.09287 3.11718 1.10788 -1.05756 0.99598 -1.01332 3.10442 -1.05091 -3.06021 1.05753 3.11883 -1.05595 1.10951 0.99770 3.10611 -1.01162 -1.04919 1.05922 -3.05851 1.58203 -2.60148 -0.34755 -1.58370 0.51597 2.76990 1.58125 -2.60210 -0.34840 -1.58477 0.51506 2.76876 1.12961 -3.07866 -0.99305 -0.93283 1.14207 -3.05550 3.12963 -1.07865 1.00697 1.12972 -3.07853 -0.99297 -0.93283 1.14211 -3.05552 3.12975 -1.07850 1.00706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.007207 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.748637e-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 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 14 15 10 12 11 13 12 13 8 9 18 19 10 20 21 11 22 23 24 25 26 27 14 15 16 28 17 29 30 31 32 33 34 35 2.0566 2.0566 1.4964 1.3915 1.4963 1.3915 1.2514 1.2514 1.5468 1.5467 1.1097 1.1097 1.5344 1.1065 1.1062 1.5344 1.1064 1.1062 1.1023 1.1053 1.1053 1.1023 1.5254 1.5254 1.5251 1.0995 1.5252 1.0995 1.1016 1.1076 1.1019 1.1016 1.1076 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 11 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 3 3 3 8 8 24 4 4 4 9 9 26 3 3 5 4 4 6 1 1 1 12 12 16 2 2 2 13 13 17 14 14 14 30 30 31 15 15 15 33 33 34 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 5 14 14 6 15 15 12 16 28 16 28 28 13 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.3972 116.3974 112.0383 109.5968 109.3548 109.3529 109.6019 106.7535 111.11 109.9702 109.6961 109.2898 109.2904 107.4051 111.1132 109.969 109.6964 109.2849 109.2915 107.4064 110.6503 103.6828 108.5831 111.9578 111.2684 110.4011 110.6463 108.5804 103.6866 111.274 111.9574 110.3984 124.445 109.9789 125.5607 124.4424 109.9822 125.5591 105.9506 109.6669 102.7878 113.3404 110.2899 113.9698 105.9523 109.6737 102.7913 113.3386 110.2927 113.9584 110.7524 109.3239 110.8009 107.9973 109.4184 108.474 110.7616 109.3183 110.798 107.9977 109.4159 108.4754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 12 12 12 10 10 13 13 13 11 11 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 5 5 5 4 4 4 6 6 6 1 1 1 12 12 12 28 28 28 2 2 2 13 13 13 29 29 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 12 12 11 11 11 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 24 25 5 14 9 26 27 6 15 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 1 16 28 1 16 28 2 17 29 2 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 85.703 -154.0969 -36.6867 4.7955 -176.5677 85.8021 -36.5903 -153.9981 4.7818 -176.6167 -177.986 -56.8511 61.0614 -56.4113 64.7236 -177.3639 60.2917 -178.5734 -60.6609 -177.89 -56.7598 61.1537 60.3954 -178.4745 -60.5609 -56.3095 64.8207 -177.2658 178.5431 63.4237 -60.6499 57.0095 -58.1098 177.8166 -60.266 -175.3853 60.5411 178.6479 -60.5473 63.5266 57.117 177.9218 -58.0043 -60.1579 60.6468 -175.2792 90.6127 -149.0855 -19.942 -90.7692 29.5326 158.6762 90.6057 -149.084 -19.9551 -90.8121 29.4982 158.6271 64.719 -176.3991 -56.8996 -53.4493 65.4326 -175.0679 179.3098 -61.8082 57.6912 64.722 -176.3935 -56.8977 -53.452 65.4325 -175.0717 179.3149 -61.8007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 355.92329999999987 AuxInfo=1/0/N:16,17,7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:35BrBrOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3s5;s4s6;s1s12;s2s13;s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.043695 0.000000 3.487867 8.861954 0.000000 8.861991 3.487685 7.375988 0.000000 3.465414 9.016779 2.267957 7.658954 0.000000 9.018042 3.465544 7.660025 2.267949 8.497062 0.000000 6.196838 6.196659 3.790471 3.790427 4.466692 4.467190 0.000000 4.688616 6.692196 2.429155 4.948419 3.231371 5.419221 1.532156 0.000000 6.692286 4.688476 4.948507 2.429038 5.418019 3.232552 1.532153 2.523931 0.000000 4.683256 8.212882 1.462818 6.266799 2.735139 6.715315 2.520133 1.525171 3.879041 0.000000 8.213014 4.683050 6.266849 1.462819 6.714537 2.735099 2.520124 3.879036 1.525171 5.040238 0.000000 2.802071 9.163856 1.374347 7.913440 1.204221 8.433860 4.537642 3.117831 5.548845 2.433064 6.922407 0.000000 9.164475 2.802064 7.913962 1.374349 8.433253 1.204221 4.537870 5.549391 3.118394 6.922761 2.433050 8.534842 0.000000 1.973780 10.000773 2.331781 9.120590 2.467890 9.423300 5.849053 4.352220 6.760445 3.718152 8.199556 1.518719 9.605265 0.000000 10.001064 1.973785 9.120854 2.331788 9.422300 2.467895 5.849134 6.760664 4.352408 8.199701 3.718148 9.604929 1.518718 10.634121 0.000000 2.886234 11.224116 3.561589 10.321272 2.972570 10.798988 7.037937 5.598093 7.993573 4.837130 9.396867 2.500816 10.902653 1.510820 11.887139 0.000000 11.224648 2.886238 10.321810 3.561688 10.798192 2.972521 7.038170 7.994104 5.598572 9.397232 4.837213 10.902565 2.500827 11.887430 1.510821 13.194502 0.000000 6.755076 6.699712 4.050374 4.136895 5.155795 4.410152 1.108465 2.176448 2.174049 2.750120 2.759516 5.046017 4.720017 6.278318 6.159757 7.516925 7.179065 0.000000 6.700632 6.755541 4.137048 4.050505 4.410457 5.156030 1.108464 2.174057 2.176438 2.759493 2.750055 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21426 0.77118 1.29845 0.98683 1.37276 0.48261 0.21702 0.54077 0.03154 0.02432 0.02957 1.21426 0.77118 1.29946 0.98601 1.37257 0.48350 0.21668 0.54024 0.03155 0.02439 0.02946 1.13235 0.85931 0.94964 0.88282 1.09890 1.13998 1.20145 0.28619 0.32543 0.36074 1.13235 0.85931 0.94963 0.88283 1.09806 1.14194 1.20034 0.28509 0.32832 0.35893 1.13245 0.85921 0.97499 0.83113 1.18157 1.14261 1.08871 0.39622 0.38069 0.19450 1.13245 0.85921 0.97499 0.83113 1.18248 1.14065 1.08975 0.39643 0.37880 0.19617 1.17426 0.81424 0.72080 0.62894 0.86401 0.88597 0.91865 0.06195 0.13669 0.18377 1.17425 0.81422 0.72511 0.61961 0.85848 0.88577 0.93311 0.04802 0.12380 0.19000 1.17425 0.81422 0.72512 0.61958 0.85855 0.88576 0.93304 0.04814 0.12367 0.18999 1.17442 0.81411 0.74957 0.62417 0.78774 0.84499 0.95600 0.05725 0.11479 0.21163 1.17442 0.81411 0.74956 0.62421 0.78700 0.84371 0.95803 0.05705 0.11419 0.21244 1.17455 0.81398 0.80597 0.19228 0.81875 0.79899 0.86355 0.07446 0.08494 0.04346 1.17455 0.81398 0.80597 0.19228 0.81914 0.80041 0.86173 0.07402 0.08489 0.04403 1.17443 0.81402 0.72019 0.81261 0.88011 0.74573 0.95180 0.10946 0.10796 0.26786 1.17443 0.81402 0.72019 0.81257 0.88047 0.74437 0.95279 0.10955 0.10555 0.27018 1.17420 0.81436 0.72593 0.67756 0.85727 0.93570 0.93610 0.10998 0.22364 0.19801 1.17420 0.81436 0.72593 0.67756 0.85727 0.93561 0.93618 0.11003 0.22320 0.19840 0.51370 0.28244 0.51370 0.28245 0.50995 0.26435 0.50973 0.24910 0.50996 0.26436 0.50973 0.24916 0.51508 0.25635 0.51162 0.25765 0.51161 0.25763 0.51508 0.25634 0.50098 0.17828 0.50098 0.17828 0.50525 0.23073 0.50887 0.25783 0.50943 0.24093 0.50525 0.23073 0.50887 0.25783 0.50943 0.24093 -0.0068 3.7977 0.0425 3.7980 -102.8016 -125.2318 -126.5782 -0.1050 12.9117 0.0670 15.4023 -7.0280 -8.3744 -0.1050 12.9117 0.0670 -1.0707 351.0984 0.7536 -0.4681 127.8484 0.6240 0.0105 117.4384 0.2694 6.7508 -11229.6279 -2403.1948 -727.3223 0.9906 -497.9598 3.0559 -7.4643 -919.0528 -8.3607 -2722.7852 -2349.3929 -538.6077 -2.7174 -357.6730 -0.4054 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 0 0 0 0 0 0 0 355.92329999999987 AuxInfo=1/0/N:16,17,7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:35BrBrOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3s5;s4s6;s1s12;s2s13;s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.580812 0.000000 3.501496 9.119684 0.000000 9.117229 3.501477 7.548889 0.000000 3.597762 9.617436 2.339260 7.890292 0.000000 9.617066 3.598188 7.892047 2.339226 8.859285 0.000000 6.289216 6.290401 3.865555 3.865525 4.518340 4.518105 0.000000 4.775273 6.856943 2.492554 5.056863 3.388027 5.573222 1.546770 0.000000 6.854776 4.776821 5.056937 2.492475 5.571494 3.389524 1.546747 2.565221 0.000000 4.716874 8.367189 1.496381 6.371857 2.783483 6.785871 2.540922 1.534358 3.922692 0.000000 8.365200 4.717357 6.371939 1.496346 6.784590 2.783408 2.540962 3.922710 1.534370 5.081819 0.000000 2.877659 9.631620 1.391514 8.126578 1.251392 8.780162 4.597146 3.225209 5.685461 2.454986 7.015102 0.000000 9.630230 2.877679 8.127564 1.391518 8.779300 1.251381 4.597074 5.686403 3.226084 7.015790 2.454961 8.848686 0.000000 2.056629 10.519244 2.390343 9.381009 2.472489 9.903639 5.961180 4.487516 6.943862 3.786042 8.352019 1.525424 10.009622 0.000000 10.518231 2.056601 9.382335 2.390409 9.902898 2.472480 5.961480 6.945049 4.488469 8.352959 3.786088 10.009880 1.525442 11.107319 0.000000 2.943991 11.759930 3.687842 10.537728 2.946453 11.245622 7.131274 5.741581 8.144093 4.953205 9.496584 2.548818 11.273771 1.525145 12.346905 0.000000 11.759444 2.944097 10.539328 3.687880 11.245090 2.946262 7.131225 8.145502 5.742634 9.497620 4.953038 11.274322 2.548817 12.347347 1.525159 13.643719 0.000000 6.906712 6.682334 4.140802 4.172529 5.183151 4.333948 1.109706 2.185257 2.182081 2.755862 2.784123 5.107165 4.685018 6.429231 6.158844 7.651441 7.150007 0.000000 6.683356 6.909097 4.172550 4.140924 4.335778 5.181799 1.109724 2.182140 2.185315 2.783264 2.755195 4.686115 5.106769 6.159785 6.429689 7.151499 7.650969 1.781261 0.000000 4.596674 6.505751 2.711463 5.190427 4.075110 5.318603 2.187639 1.106457 2.789567 2.167985 4.226977 3.621937 5.567142 4.609494 6.781265 6.013009 7.890792 2.553723 3.099985 0.000000 4.276166 6.789830 2.737409 5.191901 2.901487 6.053553 2.183920 1.106194 2.818704 2.167797 4.221871 2.981736 5.956167 4.217972 7.065068 5.350257 8.381272 3.099217 2.518809 1.783296 0.000000 6.503527 4.600892 5.189782 2.712145 5.315228 4.078030 2.187593 2.788824 1.106444 4.225985 2.167923 5.565118 3.624278 6.779243 4.612247 7.888116 6.015871 3.099897 2.554415 3.091871 2.588425 0.000000 6.786975 4.275912 5.192752 2.736463 6.051896 2.903846 2.183894 2.819444 1.106184 4.222868 2.167815 5.955497 2.982268 7.063975 4.218109 8.379860 5.351131 2.518090 3.099227 2.590045 3.193052 1.783293 0.000000 5.444942 8.680355 2.057796 6.617549 3.764697 6.703763 2.841726 2.198661 4.262097 1.102283 5.274726 3.278195 7.117138 4.426846 8.532317 5.627666 9.547453 2.603649 3.202181 2.520566 3.099728 4.801892 4.431888 0.000000 5.209455 8.884763 2.124857 6.591066 2.448736 7.284744 2.810346 2.192329 4.258355 1.105304 5.239114 2.577650 7.404923 4.050895 8.740075 4.940314 9.939080 3.116765 2.595830 3.097601 2.527178 4.471363 4.797920 1.812772 0.000000 8.882727 5.209149 6.591147 2.124809 7.283831 2.447709 2.809675 4.258431 2.192428 5.239139 1.105327 7.404407 2.577075 8.739304 4.050397 9.938403 4.939525 2.596004 3.114395 4.472786 4.797077 3.097647 2.527982 5.199422 5.451286 0.000000 8.678942 5.445662 6.617726 2.057820 6.702830 3.764142 2.842613 4.262165 2.198671 5.274808 1.102288 7.116716 3.277910 8.531703 4.426662 9.546766 5.626989 3.204743 2.603980 4.802781 4.430586 2.519831 3.099688 5.558185 5.199483 1.812764 0.000000 2.537661 10.835985 2.431630 9.742023 3.316077 10.016766 6.232467 4.755748 7.270405 3.923766 8.678002 2.167745 10.254911 1.099527 11.403383 2.213043 12.558243 6.531594 6.545637 4.709551 4.718297 7.248669 7.274209 4.308578 4.357981 8.945316 8.949831 0.000000 10.834585 2.537703 9.742958 2.431819 10.015587 3.316020 6.232958 7.271197 4.756389 8.678641 3.923844 10.254742 2.167813 11.402921 1.099550 12.557276 2.212934 6.545431 6.532515 7.250118 7.274610 4.711622 4.717886 8.950235 8.945831 4.357732 4.308447 11.790928 0.000000 3.147629 11.570386 4.102519 10.332448 2.710783 11.256329 7.113683 5.800766 8.035475 5.177198 9.349791 2.766572 11.163053 2.174894 12.170126 1.101586 13.530120 7.762469 7.026411 6.189894 5.228877 7.651088 8.367671 6.001397 5.023196 9.893911 9.310218 3.117713 12.289312 0.000000 3.944577 12.398642 3.846233 10.911419 3.152074 11.603750 7.332964 6.039179 8.494200 5.012916 9.765906 2.840246 11.679566 2.161217 12.833567 1.107611 14.112559 7.754734 7.260141 6.407573 5.776011 8.331614 8.794734 5.571611 4.856570 10.132266 9.756779 2.564678 13.039195 1.787252 0.000000 3.072081 12.398090 4.517954 11.402609 4.003644 12.030832 8.061289 6.614830 9.012996 5.881323 10.412805 3.500279 12.079093 2.175736 13.110334 1.101892 14.389023 8.567130 8.155492 6.759124 6.221959 8.738739 9.164095 6.497902 5.968298 10.855504 10.517233 2.559026 13.353024 1.798546 1.792886 0.000000 11.570663 3.147937 10.334737 4.102689 11.256552 2.710829 7.113760 8.037537 5.802315 9.351409 5.177250 11.164352 2.766728 12.171370 2.175025 13.530983 1.101590 7.024535 7.761920 7.654577 8.370005 6.193456 5.230548 9.311395 9.895125 5.022430 6.000950 12.291081 3.117738 13.502595 14.000377 14.236882 0.000000 12.397603 3.944597 10.912366 3.846141 11.602566 3.151617 7.332391 8.495014 6.039769 9.766316 5.012379 11.679466 2.840147 12.833418 2.161149 14.111986 1.107602 7.258673 7.753212 8.334002 8.795220 6.409538 5.776861 9.756974 10.132194 4.855614 5.570295 13.039611 2.564400 13.998919 14.509439 14.908486 1.787251 0.000000 12.397841 3.072172 11.404407 4.517981 12.030390 4.003515 8.061455 9.014529 6.615913 10.413994 5.881207 12.079805 3.500268 13.110936 2.175714 14.389105 1.101895 8.154109 8.567177 8.741362 9.165735 6.762149 6.222584 10.518038 10.856358 5.967564 6.497337 13.354166 2.558862 14.236075 14.909102 15.105448 1.798524 1.792895 0.000000 0.4629889 0.0660459 0.0596244 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9316 NPrTT= 45531 LenC2= 7556 LenP2D= 23608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 1.73D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -756.298769892619 -756.235774734449 0.062995158170 -756.533106243834 -0.297331509385 -756.421645368730 0.111460875104 -756.662179554778 -0.240534186048 -756.700118459536 -0.037938904758 -756.700540622606 -0.000422163070 -756.700609812191 -0.000069189586 -756.700616953634 -0.000007141443 -756.700617139224 -0.000000185590 -756.700617190912 -0.000000051688 -756.700617193083 -0.000000002171 -756.700617194060 -0.000000000978 -756.700617194058 0.000000000002 -756.700617194067 -0.000000000008 -756.700617194 15 7.362021425717e+02 -3.985025605507e+03 1.378434645690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953184. IVT= 150908 IEndB= 150908 NGot= 939524096 MDV= 703135473 LenX= 703135473 LenY= 703091768 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.66385253e-03 1.49414626e+00 1.67328817e-02 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 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007243803 -0.019647468 -0.001364125 -0.007171994 -0.019688023 0.000911143 -0.004822675 -0.000355580 -0.020239368 0.004800073 -0.000779194 0.020227065 -0.002208971 0.002821454 0.071379748 0.002230217 0.004397590 -0.071305535 0.000010357 0.000291353 -0.000012571 0.000006987 -0.002892696 0.001928324 -0.000025489 -0.002814073 -0.001957420 0.000882379 0.002952105 -0.005315820 -0.000869775 0.002823396 0.005378168 -0.001843184 -0.003654421 -0.061475992 0.001823480 -0.004992653 0.061376862 -0.010556264 0.015686676 -0.009050247 0.010494818 0.015501997 0.009427121 -0.012961848 -0.007155210 0.008299809 0.012982250 -0.006936364 -0.008449745 0.000061235 -0.000095241 -0.001007527 -0.000068605 -0.000102479 0.001010370 0.000012097 0.003721715 -0.001001889 0.000404615 0.003727775 -0.000424216 -0.000012772 0.003703913 0.001076564 -0.000406361 0.003692286 0.000490076 0.005596557 0.002469921 0.004640370 0.002462291 0.001305963 0.001788364 -0.002466921 0.001338800 -0.001757616 -0.005605938 0.002551870 -0.004578888 0.003417575 -0.002849742 0.012189395 -0.003410716 -0.002592991 -0.012264021 0.002783830 0.000233183 0.000229330 0.000406015 0.005153610 -0.001809601 -0.000280353 -0.001551945 -0.003112220 -0.002778122 0.000240186 -0.000226855 -0.000415235 0.005113850 0.001920187 0.000286643 -0.001619562 0.003080759 0.071379748 0.014390952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.717557757864 -756.717786740440 -0.000228982576 -756.717787986548 -0.000001246108 -756.717788151678 -0.000000165130 -756.717788469485 -0.000000317807 -756.717788514110 -0.000000044625 -756.717788516190 -0.000000002080 -756.717788516278 -0.000000000088 -756.717788516312 -0.000000000034 -756.717788516305 0.000000000007 -756.717788516 10 7.354069243856e+02 -3.943189782969e+03 1.358003758398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953184. IVT= 150908 IEndB= 150908 NGot= 939524096 MDV= 703135473 LenX= 703135473 LenY= 703091768 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V V V V V V V V V V -18.820040 -18.820036 -18.776000 -18.775998 -10.045339 -10.045336 -9.981427 -9.981424 -9.964818 -9.964807 -9.914652 -9.909792 -9.909791 -9.909650 -9.909637 -1.021893 -1.021884 -0.945507 -0.945483 -0.773763 -0.773113 -0.748280 -0.712128 -0.694115 -0.689189 -0.657609 -0.620380 -0.590294 -0.565300 -0.541245 -0.506188 -0.502563 -0.476213 -0.474537 -0.450924 -0.437025 -0.428947 -0.427042 -0.417277 -0.405613 -0.405247 -0.398502 -0.384266 -0.382368 -0.369616 -0.358644 -0.351628 -0.350953 -0.345179 -0.341268 -0.332961 -0.319931 -0.319040 -0.317288 -0.304812 -0.303858 -0.297829 -0.273475 -0.263706 -0.256862 -0.256823 -0.247531 -0.247079 -0.239173 -0.239056 -0.100759 -0.100146 -0.021894 -0.021231 0.027558 0.034818 0.042149 0.045854 0.046385 0.051806 0.052354 0.053919 0.084446 0.084756 0.094612 0.104973 0.110664 0.118124 0.119320 0.131430 0.132149 0.139092 0.142743 0.144219 0.157200 0.159125 0.163702 0.165275 0.168239 0.169546 0.180242 0.180966 0.181730 0.185474 0.195007 0.206123 0.209068 0.220041 0.221714 0.226607 0.234211 0.252247 0.254954 0.256408 0.260492 0.277977 0.279496 0.289675 0.289829 0.306834 0.308956 0.318612 0.323770 0.331120 0.348165 0.354720 0.363755 0.369217 0.374243 0.377549 0.403334 0.404991 0.408647 0.424723 0.425757 0.432870 0.437567 0.443808 0.448338 0.456407 0.468626 0.469131 0.483865 0.487350 0.493908 0.501569 0.515938 0.516788 0.564890 0.566633 0.604725 0.615888 0.676236 0.676818 0.700628 0.710947 0.729827 0.786092 0.820424 0.828912 0.838533 0.845365 0.869027 0.873646 0.883003 0.905290 0.905896 0.919417 0.940224 0.947153 0.983954 0.995874 1.010212 1.013247 1.025142 1.035209 1.072932 1.074246 1.080764 1.081150 1.092902 1.122860 1.139069 1.142428 1.158239 1.165936 1.216638 1.230583 1.264485 1.275399 1.329497 1.433195 1.660718 1.667993 1.713890 1.719898 6.483098 6.504037 22.360050 22.364511 22.461314 22.526585 22.536429 22.537372 22.579625 22.609756 22.609940 22.642798 22.660172 41.495638 41.499462 41.525913 41.526025 29.115610 29.115612 29.116978 29.116980 15.957254 15.957274 15.958637 15.958637 15.958575 15.958808 15.958387 15.956525 15.956529 15.956666 15.957542 2.486649 2.486646 2.815737 2.816381 1.067797 1.046230 1.346900 1.394537 1.042720 1.150743 1.604783 1.585615 1.543826 1.535085 1.255817 1.803820 1.646513 1.228054 1.273651 1.122851 1.275324 1.504278 1.259887 1.883494 1.408332 1.504841 1.289803 1.498639 1.346139 1.285789 1.450915 1.353674 1.253712 1.198883 1.463151 1.581452 1.328922 1.176750 1.238769 1.897644 1.641614 1.153401 2.292742 2.141564 1.271071 1.296261 0.802868 0.866019 1.892351 1.890801 1.734410 1.736196 1.884559 1.920639 2.050150 0.492501 0.492589 0.408069 0.835590 1.679737 0.522500 0.667622 0.852108 1.042496 1.267049 1.387217 1.267721 1.171559 1.139952 1.174404 1.324250 1.506017 0.993815 1.669743 1.260742 1.244516 1.218394 1.193668 1.142099 1.147172 1.272426 1.377155 1.305437 1.295389 1.329221 1.533797 1.624657 1.619007 1.380482 1.632711 1.654642 1.625987 1.486656 1.377395 1.562440 1.472264 1.399526 1.120930 1.439472 1.836418 1.595056 1.579534 1.897044 1.464550 1.785400 2.016094 2.227024 2.029579 1.642355 1.566069 2.020919 2.234026 1.931197 1.351924 1.455208 1.867967 1.716362 1.588173 1.502199 1.516499 2.177686 2.051563 2.039188 2.036709 1.769948 1.658035 2.276241 2.056857 1.807551 1.908803 1.779456 2.490049 2.406280 2.362154 2.422550 2.663153 2.508167 2.737170 2.788780 2.847562 2.694364 2.678737 2.802607 2.747979 2.703878 3.081723 3.106193 2.799603 2.830733 2.926156 3.028954 2.676952 2.922020 2.828654 2.928655 2.811602 2.610822 2.571400 2.639946 2.629272 2.597624 2.644887 2.667140 2.720471 2.651428 2.615792 2.774113 2.758727 2.812064 2.921591 2.964438 3.087618 5.128764 5.127520 5.168612 4.994891 3.160917 3.165572 57.396031 57.397304 57.412298 57.404190 57.400150 57.400116 57.399574 57.375225 57.375192 57.388802 57.372183 105.848779 105.848664 105.842041 105.842110 7.354069243856D+02 PT2419.900S 2017-11-12T22:20:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br Br O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.030680 0.030695 -0.236816 -0.236804 -0.182069 -0.182060 -0.389281 -0.372379 -0.372308 -0.334651 -0.334714 0.329069 0.329000 -0.584157 -0.584125 -0.652751 -0.652750 0.203861 0.203849 0.225696 0.241172 0.225684 0.241111 0.228571 0.230735 0.230760 0.228583 0.320744 0.320745 0.264018 0.233295 0.249643 0.264019 0.233296 0.249641 0.00000 -10.04534 -9.98143 -9.98142 -9.96482 -9.96481 -9.91465 -9.90979 -9.90979 -9.90965 -9.90964 -1.02189 -1.02188 -0.94551 -0.94548 -0.77376 -0.77311 -0.74828 -0.71213 -0.69411 -0.68919 -0.65761 -0.62038 -0.59029 -0.56530 -0.54124 -0.50619 -0.50256 -0.47621 -0.47454 -0.45092 -0.43703 -0.42895 -0.42704 -0.41728 -0.40561 -0.40525 -0.39850 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0.94022 0.94715 0.98395 0.99587 1.01021 1.01325 1.02514 1.03521 1.07293 1.07425 1.08076 1.08115 1.09290 1.12286 1.13907 1.14243 1.15824 1.16594 1.21664 1.23058 1.26448 1.27540 1.32950 1.43319 1.66072 1.66799 1.71389 1.71990 6.48310 6.50404 22.36005 22.36451 22.46131 22.52658 22.53643 22.53737 22.57963 22.60976 22.60994 22.64280 22.66017 41.49564 41.49946 41.52591 41.52602 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82004 -18.82004 -18.77600 -18.77600 -10.04534 -10.04534 -9.98143 -9.98142 -9.96482 -9.96481 -9.91465 -9.90979 -9.90979 -9.90965 -9.90964 -1.02189 -1.02188 -0.94551 -0.94548 -0.77376 -0.77311 -0.74828 -0.71213 -0.69411 -0.68919 -0.65761 -0.62038 -0.59029 -0.56530 -0.54124 -0.50619 -0.50256 -0.47621 -0.47454 -0.45092 -0.43703 -0.42895 -0.42704 -0.41728 -0.40561 -0.40525 -0.39850 -0.38427 -0.38237 -0.36962 -0.35864 -0.35163 -0.35095 -0.34518 -0.34127 -0.33296 -0.31993 -0.31904 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-0.03640 0.02056 0.21173 -0.23214 -0.53712 -0.43317 -0.30194 -0.34808 -0.17751 -0.12331 -0.24709 0.18582 0.32519 0.13608 0.24767 0.13965 0.30931 -0.23351 0.09294 -0.29117 -0.30361 0.12714 -0.01451 -0.01267 -0.65709 0.71032 -0.70477 -0.44432 -0.14907 0.18520 0.25889 -0.24015 0.09547 -0.07381 -0.04735 -0.00111 -0.10147 0.03417 -0.34478 0.22699 -0.01086 0.97441 -1.02234 0.24508 0.35723 -0.39430 0.03905 -0.04038 0.00503 -0.01181 -0.13340 0.15064 -0.41442 -0.26452 1.31767 1.48156 -0.47113 -0.51050 -0.59772 -0.84099 -0.26950 0.69017 0.26349 -0.20756 0.56152 -0.19324 0.43012 -0.18772 -0.16101 0.18112 0.07574 -0.03364 0.16071 -0.17810 -0.05480 0.04817 -0.02186 -0.01434 -0.03862 0.03791 0.00006 -0.09824 -0.10025 0.01433 -0.00569 -0.00844 0.00864 0.02677 -0.02097 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21594 0.76920 1.31347 0.96298 1.36602 0.51218 0.22873 0.55055 0.03172 0.02353 0.03029 1.21594 0.76920 1.31451 0.96365 1.36431 0.51308 0.22960 0.54877 0.03173 0.02362 0.03019 1.13242 0.85926 0.95297 0.89926 1.05904 1.17269 1.17923 0.25744 0.37644 0.35546 1.13242 0.85926 0.95297 0.89925 1.05828 1.17426 1.17843 0.25647 0.37842 0.35441 1.13254 0.85914 0.97799 0.85627 1.21418 1.10269 1.05581 0.42088 0.37743 0.22454 1.13254 0.85914 0.97799 0.85626 1.21517 1.10097 1.05655 0.42111 0.37461 0.22713 1.17429 0.81427 0.72083 0.63349 0.85946 0.88305 0.91424 0.06893 0.13980 0.15683 1.17427 0.81423 0.72595 0.62039 0.85749 0.88516 0.92751 0.05985 0.12125 0.18703 1.17427 0.81423 0.72596 0.62036 0.85762 0.88526 0.92728 0.06004 0.12124 0.18681 1.17445 0.81411 0.74813 0.63516 0.76839 0.84858 0.95707 0.05251 0.12296 0.19984 1.17445 0.81411 0.74812 0.63519 0.76775 0.84758 0.95872 0.05240 0.12267 0.20028 1.17465 0.81402 0.80705 0.21662 0.81730 0.78472 0.83508 0.07001 0.09760 0.03996 1.17465 0.81402 0.80705 0.21662 0.81773 0.78650 0.83287 0.06948 0.09706 0.04109 1.17451 0.81400 0.72637 0.80146 0.87310 0.70716 0.96166 0.11005 0.12214 0.25254 1.17451 0.81400 0.72637 0.80145 0.87352 0.70704 0.96135 0.11001 0.12076 0.25392 1.17423 0.81437 0.72700 0.68511 0.85159 0.93190 0.93474 0.11508 0.20884 0.19277 1.17423 0.81437 0.72701 0.68510 0.85163 0.93167 0.93492 0.11518 0.20804 0.19346 0.51290 0.28745 0.51290 0.28758 0.51134 0.26534 0.51124 0.25154 0.51136 0.26538 0.51125 0.25156 0.51531 0.25436 0.50978 0.25713 0.50976 0.25711 0.51531 0.25434 0.50845 0.17403 0.50844 0.17406 0.50479 0.22834 0.50536 0.26612 0.50795 0.24568 0.50479 0.22834 0.50537 0.26612 0.50795 0.24569 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 29 30 31 32 33 34 35 Br Br O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.004605 -0.004587 -0.244212 -0.244185 -0.221467 -0.221474 -0.365178 -0.373138 -0.373060 -0.321189 -0.321278 0.343003 0.342947 -0.542992 -0.542934 -0.635620 -0.635598 0.199641 0.199516 0.223318 0.237224 0.223260 0.237197 0.230330 0.233092 0.233125 0.230343 0.317519 0.317492 0.266875 0.228516 0.246374 0.266873 0.228512 0.246361 0.00000 -2.74290986e-03 1.44184300e+00 1.61345603e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0070 3.6648 0.0410 3.6650 -104.6145 -127.4879 -125.3067 -0.1151 14.4701 0.0315 14.5219 -8.3516 -6.1703 -0.1151 14.4701 0.0315 -1.1984 350.8140 0.7287 -0.6716 133.1128 0.6620 0.2235 115.7305 0.3059 14.7848 -12202.9657 -2317.6215 -713.7398 0.6121 -424.2812 2.6423 -6.9739 -948.7562 -7.9476 -2969.3998 -2518.2826 -522.3117 -3.2865 -367.9731 -0.2695 0 -756.7177885 5.49E-9 1.845E-5 10.796666,-6.2091739,-4.5874921,-0.0855473,10.7581557,0.02342 C01 [X(C11H18Br2O4)] -0.0027429 1.441843 0.0161346 @ -0.000008612 0.000018549 0.000000390 0.000005667 0.000011407 0.000000715 0.000028995 0.000008029 -0.000023547 -0.000031841 -0.000004258 0.000018796 0.000010599 0.000009349 0.000010305 -0.000019164 -0.000004218 -0.000021140 0.000001524 0.000019229 0.000000817 -0.000005605 -0.000018525 -0.000001469 0.000004541 -0.000017513 -0.000000415 0.000005471 0.000019318 -0.000001870 -0.000011290 0.000016655 0.000000035 -0.000064001 -0.000052691 0.000029151 0.000087368 -0.000015808 -0.000005018 0.000057333 0.000003888 -0.000012524 -0.000055483 0.000000412 0.000001666 -0.000050014 0.000007959 0.000029579 0.000045322 0.000005725 -0.000028656 -0.000000959 -0.000003644 0.000002297 0.000000989 -0.000004332 -0.000002334 0.000005422 0.000004082 0.000001260 -0.000001731 0.000004343 0.000003368 -0.000005372 0.000004247 -0.000000583 0.000001603 0.000005304 -0.000003850 0.000000853 0.000001707 0.000000037 0.000004884 0.000001588 -0.000001293 -0.000002938 0.000001780 0.000002635 -0.000000820 0.000000039 0.000000927 -0.000001919 -0.000004142 0.000003268 0.000000160 -0.000003801 -0.000002159 0.000009394 -0.000001695 0.000001620 0.000007683 -0.000006552 -0.000004191 0.000001635 0.000001603 0.000001526 -0.000009004 -0.000001065 -0.000001245 -0.000008265 -0.000007498 0.000003432 -0.000002426 0.000000527 -0.000001533 355.92329999999987 AuxInfo=1/0/N:16,17,7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:35BrBrOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3s5;s4s6;s1s12;s2s13;s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000208890 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.92329999999987 0 1 AuxInfo=1/0/N:16,17,7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:35BrBrOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3s5;s4s6;s1s12;s2s13;s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22419.inp" -scrdir="/scratch/" chk=000208890-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208890 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 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 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| 0.000098 0.000035 0.070676 0.029290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736236e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.0613615073 208 470 208 65 65 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 35 35 35 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 0 0 0 0 0 0 0 355.92329999999987 AuxInfo=1/0/N:16,17,7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:35BrBrOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3s5;s4s6;s1s12;s2s13;s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.580812 0.000000 3.501495 9.119683 0.000000 9.117229 3.501478 7.548889 0.000000 3.597761 9.617436 2.339260 7.890292 0.000000 9.617066 3.598188 7.892047 2.339226 8.859285 0.000000 6.289215 6.290401 3.865555 3.865525 4.518340 4.518106 0.000000 4.775273 6.856943 2.492554 5.056864 3.388027 5.573223 1.546770 0.000000 6.854776 4.776820 5.056937 2.492475 5.571494 3.389524 1.546747 2.565221 0.000000 4.716873 8.367189 1.496381 6.371857 2.783483 6.785871 2.540922 1.534358 3.922692 0.000000 8.365200 4.717357 6.371939 1.496346 6.784590 2.783408 2.540962 3.922710 1.534370 5.081819 0.000000 2.877658 9.631620 1.391515 8.126578 1.251392 8.780163 4.597146 3.225209 5.685461 2.454986 7.015103 0.000000 9.630229 2.877679 8.127563 1.391517 8.779300 1.251381 4.597073 5.686402 3.226083 7.015790 2.454960 8.848686 0.000000 2.056629 10.519244 2.390343 9.381009 2.472489 9.903639 5.961180 4.487516 6.943862 3.786041 8.352020 1.525423 10.009621 0.000000 10.518231 2.056601 9.382334 2.390409 9.902898 2.472479 5.961480 6.945049 4.488468 8.352959 3.786088 10.009880 1.525442 11.107319 0.000000 2.943991 11.759930 3.687843 10.537728 2.946452 11.245623 7.131274 5.741581 8.144093 4.953205 9.496584 2.548817 11.273770 1.525145 12.346905 0.000000 11.759444 2.944097 10.539327 3.687880 11.245090 2.946262 7.131226 8.145503 5.742634 9.497620 4.953038 11.274322 2.548818 12.347347 1.525159 13.643719 0.000000 6.906711 6.682334 4.140802 4.172529 5.183150 4.333948 1.109706 2.185256 2.182081 2.755863 2.784123 5.107166 4.685017 6.429231 6.158844 7.651441 7.150007 0.000000 6.683355 6.909096 4.172549 4.140925 4.335778 5.181799 1.109724 2.182139 2.185315 2.783264 2.755196 4.686115 5.106769 6.159784 6.429689 7.151499 7.650969 1.781260 0.000000 4.596673 6.505751 2.711463 5.190428 4.075110 5.318604 2.187639 1.106458 2.789568 2.167985 4.226977 3.621937 5.567142 4.609494 6.781265 6.013009 7.890793 2.553723 3.099985 0.000000 4.276166 6.789830 2.737408 5.191902 2.901487 6.053553 2.183919 1.106193 2.818704 2.167796 4.221872 2.981736 5.956166 4.217972 7.065068 5.350257 8.381273 3.099216 2.518809 1.783296 0.000000 6.503526 4.600892 5.189781 2.712146 5.315227 4.078030 2.187593 2.788824 1.106444 4.225985 2.167924 5.565118 3.624278 6.779243 4.612247 7.888115 6.015871 3.099896 2.554415 3.091871 2.588425 0.000000 6.786974 4.275912 5.192752 2.736463 6.051896 2.903846 2.183895 2.819445 1.106184 4.222868 2.167815 5.955497 2.982268 7.063975 4.218109 8.379860 5.351131 2.518091 3.099227 2.590045 3.193052 1.783293 0.000000 5.444941 8.680355 2.057795 6.617550 3.764696 6.703764 2.841727 2.198662 4.262098 1.102283 5.274727 3.278195 7.117138 4.426846 8.532318 5.627666 9.547454 2.603650 3.202181 2.520567 3.099728 4.801893 4.431889 0.000000 5.209455 8.884764 2.124857 6.591066 2.448736 7.284745 2.810346 2.192329 4.258355 1.105304 5.239114 2.577651 7.404922 4.050895 8.740076 4.940314 9.939081 3.116765 2.595831 3.097601 2.527178 4.471364 4.797921 1.812771 0.000000 8.882726 5.209149 6.591146 2.124809 7.283831 2.447710 2.809675 4.258431 2.192428 5.239139 1.105327 7.404407 2.577075 8.739303 4.050397 9.938402 4.939526 2.596004 3.114395 4.472786 4.797077 3.097647 2.527982 5.199422 5.451286 0.000000 8.678942 5.445662 6.617725 2.057820 6.702830 3.764142 2.842613 4.262165 2.198671 5.274808 1.102288 7.116716 3.277909 8.531703 4.426662 9.546765 5.626989 3.204742 2.603980 4.802781 4.430586 2.519831 3.099689 5.558185 5.199483 1.812763 0.000000 2.537661 10.835985 2.431630 9.742023 3.316077 10.016767 6.232467 4.755748 7.270405 3.923765 8.678002 2.167744 10.254910 1.099528 11.403383 2.213043 12.558243 6.531594 6.545637 4.709551 4.718296 7.248669 7.274209 4.308577 4.357981 8.945316 8.949831 0.000000 10.834585 2.537704 9.742957 2.431818 10.015586 3.316020 6.232958 7.271197 4.756389 8.678641 3.923844 10.254742 2.167813 11.402920 1.099551 12.557276 2.212935 6.545431 6.532515 7.250118 7.274610 4.711622 4.717886 8.950236 8.945831 4.357732 4.308447 11.790928 0.000000 3.147629 11.570386 4.102520 10.332448 2.710783 11.256329 7.113683 5.800766 8.035475 5.177197 9.349791 2.766572 11.163053 2.174893 12.170126 1.101586 13.530120 7.762469 7.026411 6.189894 5.228877 7.651088 8.367670 6.001396 5.023196 9.893910 9.310218 3.117712 12.289312 0.000000 3.944578 12.398642 3.846234 10.911420 3.152075 11.603751 7.332964 6.039180 8.494201 5.012916 9.765907 2.840246 11.679566 2.161217 12.833567 1.107612 14.112559 7.754734 7.260141 6.407573 5.776011 8.331614 8.794735 5.571611 4.856570 10.132266 9.756780 2.564678 13.039195 1.787252 0.000000 3.072081 12.398090 4.517955 11.402609 4.003643 12.030832 8.061288 6.614830 9.012995 5.881323 10.412805 3.500278 12.079092 2.175736 13.110333 1.101892 14.389022 8.567129 8.155491 6.759124 6.221958 8.738739 9.164095 6.497902 5.968297 10.855503 10.517232 2.559025 13.353023 1.798545 1.792886 0.000000 11.570663 3.147937 10.334737 4.102689 11.256552 2.710829 7.113761 8.037537 5.802314 9.351409 5.177250 11.164352 2.766729 12.171369 2.175025 13.530982 1.101590 7.024535 7.761920 7.654577 8.370006 6.193457 5.230548 9.311396 9.895126 5.022431 6.000950 12.291081 3.117739 13.502594 14.000377 14.236882 0.000000 12.397602 3.944597 10.912366 3.846140 11.602566 3.151616 7.332391 8.495014 6.039769 9.766316 5.012379 11.679466 2.840148 12.833418 2.161149 14.111985 1.107602 7.258673 7.753212 8.334002 8.795220 6.409538 5.776861 9.756974 10.132195 4.855614 5.570295 13.039611 2.564400 13.998919 14.509439 14.908485 1.787252 0.000000 12.397840 3.072172 11.404407 4.517981 12.030390 4.003514 8.061455 9.014530 6.615912 10.413994 5.881207 12.079805 3.500268 13.110936 2.175714 14.389104 1.101894 8.154109 8.567177 8.741362 9.165736 6.762149 6.222584 10.518038 10.856358 5.967564 6.497337 13.354166 2.558863 14.236075 14.909103 15.105448 1.798523 1.792895 0.000000 C11H18Br2O4 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 0 0 0 0 0 0 0 355.92329999999987 AuxInfo=1/0/N:16,17,7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:35BrBrOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3s5;s4s6;s1s12;s2s13;s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4629890 0.0660459 0.0596244 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= 9316 NPrTT= 45531 LenC2= 7556 LenP2D= 23608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 1.73D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -756.315307470472 -756.137647229963 0.177660240509 -756.499156051286 -0.361508821323 -756.363371047671 0.135785003615 -756.692632853821 -0.329261806150 -756.716986687664 -0.024353833843 -756.717704705861 -0.000718018197 -756.717799188328 -0.000094482467 -756.717803186678 -0.000003998350 -756.717803348925 -0.000000162248 -756.717803461396 -0.000000112471 -756.717803470275 -0.000000008879 -756.717803471549 -0.000000001274 -756.717803471626 -0.000000000077 -756.717803471628 -0.000000000003 -756.717803472 15 7.354068058071e+02 -3.943189321836e+03 1.358003351050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953528. IVT= 151252 IEndB= 151252 NGot= 939524096 MDV= 703135129 LenX= 703135129 LenY= 703091424 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523534 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812813. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 2.42D+02 6.76D+00. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 1.64D+02 2.38D+00. 105 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 3.71D-01 8.09D-02. 105 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 1.98D-04 1.27D-03. 58 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 1.12D-08 8.39D-06. 3 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 2.13D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 5.51D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.664 -0.014 179.184 9.459 -0.009 122.606 230.885 -0.019 310.060 14.512 -0.001 256.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.400S 2017-11-12T22:29:12.000+01:00 -18.82005 -18.82004 -18.77601 -18.77601 -10.04535 -10.04534 -9.98143 -9.98143 -9.96482 -9.96481 -9.91465 -9.90979 -9.90979 -9.90965 -9.90964 -1.02190 -1.02189 -0.94551 -0.94549 -0.77377 -0.77312 -0.74828 -0.71213 -0.69412 -0.68919 -0.65761 -0.62038 -0.59030 -0.56530 -0.54125 -0.50619 -0.50257 -0.47622 -0.47454 -0.45092 -0.43703 -0.42895 -0.42705 -0.41728 -0.40562 -0.40525 -0.39851 -0.38427 -0.38237 -0.36962 -0.35865 -0.35163 -0.35096 -0.34518 -0.34127 -0.33297 -0.31993 -0.31904 -0.31729 -0.30481 -0.30386 -0.29783 -0.27348 -0.26371 -0.25686 -0.25682 -0.24754 -0.24709 -0.23918 -0.23906 -0.10076 -0.10015 -0.02190 -0.02123 0.02755 0.03479 0.04213 0.04583 0.04636 0.05179 0.05234 0.05390 0.08444 0.08475 0.09460 0.10497 0.11066 0.11812 0.11931 0.13142 0.13215 0.13908 0.14274 0.14422 0.15719 0.15912 0.16370 0.16527 0.16824 0.16954 0.18024 0.18096 0.18172 0.18547 0.19500 0.20611 0.20906 0.22004 0.22170 0.22660 0.23421 0.25223 0.25495 0.25641 0.26048 0.27798 0.27949 0.28967 0.28982 0.30683 0.30895 0.31862 0.32376 0.33114 0.34817 0.35472 0.36376 0.36921 0.37423 0.37754 0.40334 0.40499 0.40864 0.42474 0.42576 0.43286 0.43757 0.44382 0.44834 0.45640 0.46863 0.46913 0.48390 0.48735 0.49391 0.50159 0.51594 0.51679 0.56489 0.56662 0.60474 0.61589 0.67625 0.67682 0.70065 0.71095 0.72983 0.78610 0.82042 0.82891 0.83853 0.84536 0.86903 0.87365 0.88299 0.90529 0.90590 0.91942 0.94024 0.94716 0.98396 0.99587 1.01021 1.01325 1.02513 1.03520 1.07293 1.07424 1.08076 1.08115 1.09290 1.12286 1.13907 1.14243 1.15824 1.16593 1.21665 1.23058 1.26447 1.27540 1.32949 1.43319 1.66072 1.66799 1.71388 1.71989 6.48309 6.50403 22.36005 22.36451 22.46132 22.52659 22.53643 22.53737 22.57963 22.60976 22.60994 22.64280 22.66017 41.49563 41.49945 41.52590 41.52601 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 29 30 31 32 33 34 35 Br Br O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.004618 -0.004599 -0.244184 -0.244164 -0.221445 -0.221456 -0.365129 -0.373066 -0.373013 -0.321254 -0.321328 0.342988 0.342931 -0.543016 -0.542952 -0.635611 -0.635599 0.199618 0.199492 0.223290 0.237224 0.223238 0.237201 0.230343 0.233104 0.233133 0.230358 0.317516 0.317490 0.266869 0.228513 0.246375 0.266872 0.228512 0.246363 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 17 Br Br O O O O C C C C C C C C C C C -0.004618 -0.004599 -0.244184 -0.244164 -0.221445 -0.221456 0.033982 0.087448 0.087426 0.142194 0.142163 0.342988 0.342931 -0.225499 -0.225462 0.106147 0.106149 0.00000 5.15972415e-04 -1.44209439e+00 3.51422560e-04 1.87663810e+02 -1.36650357e-02 1.79183789e+02 9.45915680e+00 -9.19114413e-03 1.22605745e+02 -3.8723 0.0005 0.0005 0.0006 2.6248 4.3301 8.4528 14.2297 20.4673 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4433 14.2222 20.4522 27.1415 36.3260 48.9322 55.8244 83.9938 96.8792 101.8641 130.5260 148.2670 182.2041 191.9706 210.3420 220.3022 238.1262 240.4685 250.7983 270.4384 288.3227 315.4531 325.4177 358.8978 413.6192 479.9259 505.6611 536.2836 555.1503 638.8349 640.5157 710.6726 710.8445 746.8370 768.0743 794.2699 810.0801 858.9054 913.7656 916.7131 972.3304 984.1432 985.8401 1022.2000 1034.7736 1065.2570 1066.0540 1073.7914 1087.0000 1093.8979 1100.1535 1118.9789 1123.1378 1160.8395 1194.6383 1200.1897 1200.8573 1240.0810 1255.5815 1285.8249 1298.1990 1300.1384 1306.7811 1323.4902 1325.6120 1355.9163 1371.0122 1376.1304 1397.6356 1397.6598 1454.7475 1455.6879 1460.0044 1460.0261 1465.1250 1465.1726 1469.3764 1474.7664 1487.0461 1637.2245 1637.3925 2960.6694 2989.4647 2989.5106 2996.2689 3000.1458 3007.6585 3021.4091 3022.1660 3053.4200 3063.7041 3086.2885 3086.3053 3104.1236 3104.5887 3104.7831 3105.4203 3128.7156 3128.7830 9.2069 15.4015 4.0429 12.0340 4.3679 7.9946 3.5539 2.9521 6.2566 2.4018 2.1207 8.8315 6.6911 4.9280 2.7747 2.6587 1.3352 1.1722 2.0421 3.2169 4.9344 3.7850 4.4166 4.6139 4.0977 4.6461 5.1302 4.3746 4.1835 4.0747 4.1015 6.6018 6.5905 1.0687 1.2513 2.5710 2.9153 1.5047 6.3095 5.6261 1.2514 1.5014 1.4738 4.5487 4.1422 1.5145 1.5032 2.4010 4.1375 4.1260 3.6294 2.0881 2.2409 1.8826 1.3539 1.3439 1.3652 1.2415 1.2572 1.0728 1.1422 1.0976 1.2564 1.6485 1.7051 1.4206 1.4340 1.3752 1.2128 1.2127 1.0925 1.0975 1.0421 1.0426 1.0512 1.0514 1.0680 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