Gaussian 09 GINC-KIMIK2022 CBGUSER 000235413 EM64L-G09RevD.01 17-Dec-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 435.8718999999998 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,7,9,19,5,6,8,3,1,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s3s17s18;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8587.inp" -scrdir="/scratch/" chk=000235413.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 000235413 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 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 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 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 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 5 6 19 8 6 7 20 8 21 10 11 9 12 13 14 22 15 23 17 24 18 25 16 26 16 27 28 19 29 19 30 1.9836 1.9643 1.9105 1.2062 1.5265 1.5043 1.122 1.5386 1.1164 1.4032 1.4036 1.4937 1.4013 1.4036 1.3977 1.091 1.3965 1.0903 1.3979 1.0925 1.3975 1.0934 1.398 1.0895 1.3993 1.0894 1.0891 1.3972 1.0917 1.3968 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 2 2 2 5 5 8 5 5 10 4 4 6 8 8 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 3 3 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 20 7 20 20 5 8 21 8 21 21 10 11 11 6 9 9 12 13 13 14 22 22 15 23 23 17 24 24 18 25 25 16 26 26 16 27 27 15 28 28 19 29 29 19 30 30 17 18 18 110.1501 109.0308 104.7223 111.3822 110.0782 111.2677 111.8144 105.5859 106.2872 110.5301 110.8178 111.6311 119.0037 121.2089 119.7861 121.3418 123.0528 115.5777 121.8535 117.9357 120.2001 119.9773 120.2314 119.7897 119.9565 120.3102 119.7254 119.9804 120.6943 119.3196 120.1307 119.8273 120.0414 120.1684 119.7661 120.0653 120.2051 119.8338 119.9602 119.9062 120.0688 120.0246 119.1119 120.0139 120.8741 118.9352 120.089 120.9747 119.168 119.2003 121.6317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 11 11 5 5 10 10 4 4 6 6 8 8 13 13 8 8 12 12 7 7 22 22 7 7 23 23 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 29 29 13 13 30 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 2 8 21 2 8 21 2 8 21 10 11 10 11 10 11 4 9 4 9 4 9 14 22 14 22 15 23 15 23 12 13 12 13 17 24 17 24 18 25 18 25 16 26 16 26 16 27 16 27 19 29 19 29 19 30 19 30 15 28 15 28 14 28 14 28 3 18 3 18 3 17 3 17 60.1803 177.4982 -58.2031 -178.7098 -61.392 62.9067 -54.8022 62.5157 -173.1856 -124.7965 55.6146 113.442 -66.1469 -9.7893 170.6217 81.6571 -100.1998 -39.4346 138.7085 -163.2662 14.8769 -179.4364 0.092 0.1585 179.6869 179.3522 -1.6701 -0.2336 178.7441 -134.7825 44.0254 47.1097 -134.0824 179.4887 0.3545 0.7073 -178.4269 -179.9995 -0.2618 -1.1711 178.5666 -0.0077 -179.8746 -179.5382 0.595 0.1582 179.8096 -178.8255 0.8258 0.1622 -179.7112 179.3083 -0.5651 0.7496 -179.6234 -178.9875 0.6395 -0.0685 -179.8369 179.798 0.0295 -0.007 179.7615 -179.6579 0.1107 179.5273 -0.5861 -0.6005 179.2862 -179.9842 0.1292 0.3922 -179.4943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 8911 NPrTT= 44047 LenC2= 8346 LenP2D= 27405. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.63D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00336 0.00634 0.01030 0.01511 0.01802 0.02059 0.02069 0.02079 0.02081 0.02094 0.02106 0.02109 0.02113 0.02115 0.02117 0.02121 0.02123 0.02127 0.02134 0.02168 0.02215 0.03485 0.04589 0.05287 0.05984 0.06153 0.10535 0.11040 0.13642 0.15403 0.15906 0.15967 0.15999 0.15999 0.16000 0.16003 0.16010 0.16047 0.16200 0.17306 0.18052 0.19844 0.21539 0.21676 0.22009 0.22043 0.22062 0.23464 0.23610 0.24505 0.24645 0.25000 0.25108 0.26530 0.27409 0.29875 0.31338 0.31399 0.32096 0.33180 0.34244 0.34499 0.34624 0.34645 0.34721 0.34785 0.34874 0.34892 0.34930 0.35836 0.41592 0.41687 0.41698 0.42250 0.45286 0.45488 0.45811 0.45928 0.46059 0.46093 0.46166 0.47449 0.80387 RFO step: Lambda=-2.02625230D-08. 1 2 0.00072786 0.00000028 0.00000017 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 R28 R29 R30 R31 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 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 3.89078 3.86733 3.69693 2.38996 2.90085 2.86246 2.07693 2.92359 2.07800 2.67878 2.68324 2.82793 2.68551 2.68771 2.66791 2.07017 2.66559 2.07209 2.66409 2.06823 2.65845 2.06859 2.67207 2.06985 2.67402 2.07014 2.07030 2.66744 2.06594 2.67068 2.06629 1.91286 1.90931 1.80782 1.95720 1.92463 1.94606 1.95808 1.81863 1.81305 1.94657 1.94543 1.97444 2.07794 2.12438 2.08072 2.08259 2.12127 2.07928 2.15629 2.05071 2.07619 2.10117 2.08625 2.09565 2.10078 2.09458 2.08716 2.10631 2.11206 2.06433 2.11189 2.06549 2.10581 2.09688 2.09018 2.09612 2.09687 2.09177 2.09451 2.08993 2.09687 2.09637 2.07741 2.10304 2.10272 2.07313 2.10635 2.10370 2.07977 2.08201 2.12140 1.04969 3.08247 -0.97534 -3.10947 -1.07670 1.14869 -0.92961 1.10317 -2.95463 -1.99889 1.16041 2.15824 -0.96564 -0.00976 -3.13364 1.64662 -1.50576 -0.46943 2.66138 -2.67906 0.45175 -3.12153 0.00374 0.00280 3.12807 3.11882 -0.06225 -0.00503 3.09708 -3.02568 0.11593 0.12695 -3.01464 -3.13703 0.03831 0.00455 -3.10329 3.13248 -0.00732 -0.00910 3.13429 0.00144 3.14109 -3.12375 0.01591 0.00303 3.13528 -3.09925 0.03299 0.00374 -3.13193 3.11249 -0.02318 0.00517 -3.13651 -3.13826 0.00325 -0.00348 -3.13932 3.14006 0.00422 0.00125 3.13709 -3.13098 0.00486 3.13674 -0.00785 -0.01078 3.12782 -3.14117 0.00342 0.00051 -3.13808 -0.00001 0.00001 0.00000 0.00009 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 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-0.00016 -0.00008 -0.00022 -0.00006 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 0.00000 0.00021 0.00014 0.00034 0.00028 -0.00005 -0.00005 0.00002 0.00001 0.00000 0.00001 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00002 0.00006 0.00007 0.00004 0.00006 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00003 -0.00002 0.00000 -0.00008 -0.00001 -0.00003 0.00002 0.00005 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00009 0.00003 0.00005 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00010 0.00011 0.00011 0.00003 0.00003 0.00004 0.00004 0.00005 0.00005 0.00041 0.00035 0.00043 0.00037 0.00038 0.00031 0.00015 0.00017 0.00015 0.00018 0.00017 0.00019 -0.00012 -0.00011 -0.00006 -0.00005 0.00013 0.00016 0.00007 0.00010 -0.00016 -0.00006 -0.00018 -0.00009 0.00002 0.00003 -0.00008 -0.00006 -0.00004 0.00000 0.00005 0.00009 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00006 -0.00005 0.00008 -0.00002 0.00006 -0.00004 -0.00001 -0.00004 -0.00005 -0.00008 0.00005 0.00004 0.00001 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00003 0.00006 0.00006 0.00000 0.00000 0.00003 0.00003 0.00008 0.00007 0.00000 0.00016 0.00002 -0.00007 0.00001 -0.00010 0.00003 0.00000 0.00002 -0.00010 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00013 -0.00001 0.00013 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00000 -0.00001 -0.00010 -0.00003 0.00013 -0.00008 0.00007 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00009 0.00010 -0.00003 -0.00003 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00023 0.00020 0.00028 0.00014 0.00011 0.00018 0.00024 0.00021 0.00029 0.00093 0.00081 0.00096 0.00084 0.00085 0.00073 0.00006 -0.00005 0.00012 0.00001 0.00008 -0.00003 -0.00017 -0.00017 -0.00006 -0.00005 0.00018 0.00022 0.00006 0.00010 0.00005 0.00008 0.00016 0.00019 -0.00003 -0.00002 -0.00006 -0.00005 -0.00005 0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 -0.00006 0.00009 0.00004 0.00008 0.00003 0.00006 0.00000 0.00001 -0.00005 0.00005 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00005 -0.00003 0.00001 0.00003 3.89085 3.86739 3.69693 2.39012 2.90087 2.86239 2.07694 2.92348 2.07803 2.67878 2.68326 2.82784 2.68555 2.68772 2.66791 2.07017 2.66558 2.07209 2.66407 2.06822 2.65844 2.06860 2.67207 2.06985 2.67403 2.07014 2.07030 2.66745 2.06594 2.67068 2.06629 1.91284 1.90918 1.80781 1.95732 1.92465 1.94606 1.95803 1.81864 1.81304 1.94657 1.94542 1.97450 2.07795 2.12438 2.08072 2.08248 2.12124 2.07941 2.15620 2.05078 2.07620 2.10117 2.08624 2.09566 2.10079 2.09460 2.08713 2.10631 2.11197 2.06443 2.11186 2.06546 2.10587 2.09688 2.09019 2.09612 2.09686 2.09178 2.09450 2.08994 2.09687 2.09637 2.07740 2.10306 2.10271 2.07316 2.10634 2.10369 2.07978 2.08201 2.12140 1.04992 3.08267 -0.97506 -3.10934 -1.07659 1.14887 -0.92937 1.10338 -2.95434 -1.99796 1.16122 2.15920 -0.96480 -0.00891 -3.13291 1.64668 -1.50580 -0.46931 2.66139 -2.67898 0.45173 -3.12171 0.00358 0.00274 3.12803 3.11900 -0.06203 -0.00497 3.09718 -3.02563 0.11600 0.12710 -3.01445 -3.13706 0.03829 0.00449 -3.10334 3.13244 -0.00731 -0.00912 3.13432 0.00145 3.14113 -3.12375 0.01593 0.00302 3.13526 -3.09930 0.03294 0.00383 -3.13189 3.11256 -0.02315 0.00524 -3.13650 -3.13825 0.00320 -0.00343 -3.13931 3.14007 0.00420 0.00121 3.13708 -3.13102 0.00486 3.13672 -0.00789 -0.01075 3.12783 -3.14122 0.00339 0.00052 -3.13806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000009 0.003793 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.308039e-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 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 5 6 19 8 6 7 20 8 21 10 11 9 12 13 14 22 15 23 17 24 18 25 16 26 16 27 28 19 29 19 30 2.0589 2.0465 1.9563 1.2647 1.5351 1.5147 1.0991 1.5471 1.0996 1.4175 1.4199 1.4965 1.4211 1.4223 1.4118 1.0955 1.4106 1.0965 1.4098 1.0945 1.4068 1.0946 1.414 1.0953 1.415 1.0955 1.0956 1.4115 1.0932 1.4133 1.0934 -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 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 1 1 1 6 6 7 2 2 2 5 5 8 5 5 10 4 4 6 8 8 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 3 3 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 20 7 20 20 5 8 21 8 21 21 10 11 11 6 9 9 12 13 13 14 22 22 15 23 23 17 24 24 18 25 25 16 26 26 16 27 27 15 28 28 19 29 29 19 30 30 17 18 18 109.5988 109.3957 103.5802 112.139 110.2733 111.501 112.19 104.2 103.8801 111.5304 111.4649 113.1271 119.0573 121.7183 119.2168 119.3234 121.5398 119.1338 123.5461 117.4972 118.9567 120.3881 119.5334 120.0719 120.366 120.0105 119.5852 120.6829 121.0122 118.2776 121.0021 118.3436 120.6542 120.1425 119.7584 120.0991 120.1417 119.8498 120.0063 119.7443 120.1417 120.1132 119.0267 120.4953 120.4771 118.7817 120.6852 120.5331 119.1621 119.2905 121.5472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 11 11 5 5 10 10 4 4 6 6 8 8 13 13 8 8 12 12 7 7 22 22 7 7 23 23 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 29 29 13 13 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 2 8 21 2 8 21 2 8 21 10 11 10 11 10 11 4 9 4 9 4 9 14 22 14 22 15 23 15 23 12 13 12 13 17 24 17 24 18 25 18 25 16 26 16 26 16 27 16 27 19 29 19 29 19 30 19 30 15 28 15 28 14 28 14 28 3 18 3 18 3 17 3 60.1426 176.6122 -55.8828 -178.1598 -61.6902 65.8148 -53.2625 63.2071 -169.2879 -114.5282 66.4866 123.658 -55.3272 -0.559 -179.5442 94.3443 -86.2735 -26.8965 152.4857 -153.4987 25.8835 -178.8506 0.2146 0.1603 179.2255 178.6952 -3.5667 -0.2884 177.4497 -173.3585 6.6421 7.2735 -172.7259 -179.7386 2.1952 0.2608 -177.8054 179.478 -0.4192 -0.5215 179.5814 0.0827 179.9714 -178.9774 0.9113 0.1737 179.6381 -177.574 1.8905 0.2142 -179.4461 178.3323 -1.3281 0.2965 -179.7086 -179.8088 0.1862 -0.1994 -179.87 179.9122 0.2417 0.0716 179.7422 -179.3921 0.2786 179.722 -0.4496 -0.6175 179.2109 -179.9758 0.196 0.0292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 435.8718999999998 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,7,9,19,5,6,8,3,1,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s3s17s18;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472502 0.000000 9.559602 7.851165 0.000000 4.758957 3.366301 6.894670 0.000000 1.983618 2.901246 8.230704 2.850867 0.000000 2.889849 1.964287 7.009378 2.398512 1.526526 0.000000 2.853734 4.273540 8.054250 3.254986 1.504333 2.503553 0.000000 4.297090 2.801775 6.181394 1.206161 2.518954 1.538642 2.990255 0.000000 5.379651 3.694453 4.688402 2.377214 3.761046 2.565726 3.938190 1.493678 0.000000 3.958088 5.197961 8.558916 3.320548 2.505795 3.525486 1.403207 3.519090 4.499851 0.000000 3.271126 4.978257 7.737580 4.290398 2.534039 3.139352 1.403617 3.731861 4.250122 2.428157 0.000000 5.794380 3.681724 4.171342 3.534446 4.521224 3.080548 4.912358 2.530604 1.401297 5.700735 5.028066 0.000000 6.358196 5.043619 4.169711 2.940741 4.612881 3.712900 4.368130 2.483053 1.403606 4.610583 4.564229 2.431562 0.000000 5.067527 6.494197 8.749320 4.382351 3.794341 4.700894 2.425391 4.553924 5.240676 1.397711 2.798860 6.474004 5.013056 0.000000 4.552106 6.318678 7.948221 5.152553 3.811795 4.417858 2.424472 4.717983 5.026478 2.798043 1.396534 5.890022 4.968624 2.421335 0.000000 5.313270 6.974977 8.456983 5.193439 4.305502 5.065526 2.801390 5.068167 5.475736 2.423196 2.423721 6.559424 5.181731 1.397986 1.399253 0.000000 7.040884 5.020883 2.864294 4.726047 5.813497 4.420379 6.019742 3.806510 2.423944 6.759670 5.928408 1.397907 2.805921 7.345174 6.588453 7.268091 0.000000 7.509849 6.094173 2.864434 4.301319 5.883162 4.882436 5.579497 3.776168 2.427407 5.863870 5.533648 2.810095 1.397477 6.088633 5.770293 6.044151 2.439345 0.000000 7.789523 6.065086 1.910505 5.014868 6.373308 5.148067 6.283182 4.270975 2.777918 6.809318 6.129602 2.409739 2.406843 7.159978 6.516879 7.023331 1.397210 1.396817 0.000000 2.514900 3.032975 8.871538 2.665628 1.121963 2.182896 2.178587 2.791783 4.233095 2.605207 3.460252 5.092282 5.044509 3.999724 4.599988 4.816251 6.436044 6.397361 6.974174 0.000000 3.050146 2.516926 6.542363 3.290868 2.188172 1.116436 2.798090 2.209142 2.631327 4.025822 2.901151 2.813723 3.752781 5.009165 4.160371 5.065844 3.998035 4.705823 4.785744 3.116457 0.000000 4.242544 5.124789 9.019306 3.033358 2.707749 3.731617 2.168166 3.573140 4.744427 1.091021 3.419141 5.988797 4.910699 2.158507 3.889038 3.409950 7.126757 6.244028 7.216011 2.335250 4.476497 0.000000 3.013970 4.729271 7.609268 4.741122 2.755269 3.068738 2.168759 3.956034 4.337610 3.418833 1.090280 4.820706 4.856263 3.889000 2.156148 3.409348 5.682542 5.706867 6.059685 3.832494 2.499141 4.324326 0.000000 5.397401 2.947866 5.018941 3.801838 4.395272 2.872798 5.081736 2.766915 2.172553 6.015007 5.257746 1.092460 3.425586 6.945200 6.300708 7.072196 2.154821 3.902445 3.398316 4.947311 2.595902 6.248858 4.904128 0.000000 6.413851 5.450782 5.027333 2.740402 4.544832 3.973069 4.085773 2.673103 2.166198 4.002914 4.427626 3.420300 1.093427 4.269392 4.667059 4.594235 3.899223 2.162979 3.401784 4.841552 4.197457 4.238919 4.954623 4.327296 0.000000 5.977548 7.292472 9.345160 4.874525 4.661810 5.577035 3.411616 5.257083 5.948220 2.156997 3.888357 7.255820 5.573807 1.089500 3.409536 2.160437 8.095768 6.622304 7.802000 4.668201 5.985356 2.480664 4.978472 7.778623 4.685393 0.000000 5.187926 7.014757 7.972739 6.070802 4.688368 5.150759 3.411257 5.510732 5.612045 3.887419 2.156566 6.311095 5.504868 3.408512 1.089385 2.160360 6.841995 6.096309 6.726948 5.567084 4.689592 4.978417 2.479134 6.734151 5.319673 4.309426 0.000000 6.345636 8.044055 8.853127 6.131107 5.394544 6.118921 3.890445 6.037091 6.313984 3.409976 3.409875 7.391098 5.842133 2.160107 2.160776 1.089058 7.970917 6.549501 7.577697 5.882734 6.069397 4.308235 4.306661 7.979637 5.203998 2.489472 2.488223 0.000000 7.580616 5.421130 2.979690 5.648739 6.555108 5.105395 6.872262 4.689367 3.413725 7.713971 6.712155 2.161628 3.897569 8.335572 7.418957 8.201846 1.091686 3.428841 2.170118 7.205946 4.585366 8.090545 6.326597 2.478964 4.990821 9.124856 7.589679 8.906428 0.000000 8.339258 7.110523 2.981887 5.009042 6.662378 5.803307 6.174650 4.644410 3.417278 6.276265 6.081092 3.901692 2.161972 6.282457 6.086282 6.188299 3.429515 1.091600 2.170751 7.142632 5.651828 6.668466 6.362293 4.994021 2.492167 6.686989 6.358032 6.529027 4.332139 0.000000 0.2861930 0.0963845 0.0803267 -9.93988 -9.93745 -9.93709 -9.93670 -9.93633 -9.93477 -9.92005 -9.91903 -9.91871 -9.91828 -9.91783 -1.01385 -0.83046 -0.82183 -0.79403 -0.77770 -0.75656 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3.854304 2.460019 7.099906 5.902757 1.409776 2.829280 7.724991 6.639220 7.518662 0.000000 7.988670 5.879496 2.920588 4.230084 6.259472 5.082500 6.295562 3.803995 2.462333 6.780289 6.304081 2.835172 1.406791 7.234190 6.787190 7.237679 2.465204 0.000000 8.103647 5.922737 1.956329 5.059645 6.620761 5.283219 6.749078 4.314912 2.819887 7.470512 6.558871 2.431267 2.427112 7.964644 7.114071 7.800346 1.411546 1.413264 0.000000 2.551417 3.089702 9.069187 2.656638 1.099064 2.175673 2.173193 2.822237 4.300298 2.615059 3.474480 5.096479 5.237963 4.025146 4.628795 4.850853 6.487705 6.598637 7.114842 0.000000 3.080514 2.545005 6.885170 3.314498 2.191118 1.099629 2.851477 2.222404 2.771940 4.159858 2.894977 2.710800 4.145814 5.160472 4.206613 5.182693 4.044444 5.123449 5.062834 3.091594 0.000000 4.165986 5.300549 9.760850 3.213452 2.718665 3.882168 2.177265 3.892794 5.225182 1.095486 3.439808 6.293110 5.721058 2.177896 3.920396 3.441678 7.549292 7.073563 7.868965 2.338365 4.626033 0.000000 3.287775 4.761360 7.995025 4.477629 2.786259 2.959766 2.185380 3.767193 4.324931 3.443303 1.096504 4.391099 5.385398 3.920809 2.172393 3.439053 5.470861 6.298751 6.317506 3.849662 2.391723 4.348819 0.000000 5.085886 3.185799 5.072643 4.079761 4.167066 2.704839 4.741107 2.829219 2.195472 5.913051 4.592737 1.094460 3.451034 6.777323 5.660405 6.671045 2.155743 3.929094 3.414574 4.873072 2.119055 6.347282 4.002709 0.000000 6.973495 5.191472 5.099486 2.461118 5.004818 4.193933 4.996813 2.657959 2.167816 5.154542 5.407803 3.433237 1.094650 5.689707 5.917387 6.049848 3.923731 2.178902 3.428093 5.081154 4.650639 5.237682 5.723793 4.348468 0.000000 5.973995 7.481147 10.399015 4.923541 4.701313 5.719146 3.444889 5.526739 6.500159 2.174386 3.920186 7.536333 6.696994 1.095318 3.440923 2.180028 8.578884 7.842870 8.697623 4.698036 6.163422 2.504432 5.016071 7.736112 6.154095 0.000000 5.409880 7.094262 8.715648 5.800826 4.735701 5.120657 3.446722 5.410443 5.764091 3.920434 2.174394 6.003317 6.370066 3.440257 1.095472 2.180090 6.781199 7.105583 7.278502 5.600709 4.705908 5.015859 2.497381 5.935516 6.531628 4.347550 0.000000 6.462555 8.195534 9.917471 5.992563 5.448755 6.191324 3.934466 6.133151 6.722527 3.441921 3.441374 7.416036 6.979727 2.180682 2.181307 1.095556 8.248957 7.851705 8.431659 5.924482 6.197167 4.347109 4.342623 7.571600 6.740032 2.513422 2.512527 0.000000 7.528735 5.456415 3.018213 5.842791 6.537316 5.093699 6.863318 4.745689 3.452286 7.913075 6.479666 2.178742 3.922462 8.536923 7.226258 8.228229 1.093249 3.453569 2.180144 7.220412 4.517496 8.412756 5.892442 2.483252 5.016922 9.442040 7.248681 8.943786 0.000000 8.944992 6.848517 3.024081 4.882967 7.133042 6.046562 7.075666 4.673434 3.455272 7.398147 7.111599 3.928580 2.178218 7.735547 7.459211 7.764531 3.453886 1.093432 2.182442 7.395526 6.153372 7.645553 7.202096 5.022416 2.522907 8.229714 7.771508 8.281494 4.353745 0.000000 0.2892551 0.0883142 0.0747062 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= 213 213 214 214 214 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8911 NPrTT= 44047 LenC2= 8245 LenP2D= 26901. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 8.00D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -692.381637181387 -692.365235793402 0.016401387985 -692.569925597878 -0.204689804476 -692.612994495883 -0.043068898006 -692.656828867326 -0.043834371442 -692.657952007090 -0.001123139764 -692.658190462116 -0.000238455026 -692.658243586625 -0.000053124509 -692.658247521214 -0.000003934590 -692.658247883626 -0.000000362412 -692.658247939922 -0.000000056296 -692.658247946577 -0.000000006655 -692.658247946911 -0.000000000335 -692.658247947023 -0.000000000111 -692.658247946994 0.000000000029 -692.658247947 15 6.634295099037e+02 -4.055506467095e+03 1.469008377258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794415. IVT= 159865 IEndB= 159865 NGot= 939524096 MDV= 669768422 LenX= 669768422 LenY= 669721756 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.25610771e-01 1.16382481e+00 -1.54331137e-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 29 30 35 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011926806 -0.007882048 -0.014489387 -0.003887285 -0.023334606 -0.002933696 -0.016366613 0.007566208 -0.003188625 0.029780859 -0.004451526 0.073723168 0.003918756 -0.006532745 0.018220101 -0.000185149 0.015582557 -0.012765949 0.000360262 -0.006765698 0.001866722 -0.028854340 0.006467404 -0.064310770 0.009008628 -0.002579431 0.004686644 0.002305171 -0.004367700 0.006433160 -0.004972594 -0.000096570 -0.006066401 0.000924224 -0.005143585 -0.008813220 0.002796724 0.003860335 0.008537124 0.003146897 0.003873831 0.009736873 -0.002851822 0.005614256 -0.008497232 0.001111167 0.010898383 0.001586948 -0.005003416 -0.007235603 -0.007518180 0.000712787 0.009110919 0.007264198 -0.000460945 -0.000025625 -0.000205524 -0.006537886 0.006270641 -0.009413701 0.003063852 -0.004565701 0.007948737 0.000337181 -0.002755726 0.001635714 -0.000258246 -0.001774352 -0.003393499 0.000560545 -0.001441802 -0.000930703 0.000997591 -0.000028949 0.000395544 0.001310164 0.001489652 0.003545136 -0.000847599 0.002634026 -0.003138047 0.000589542 0.004422405 0.000539198 -0.001528330 -0.000125806 -0.000430540 -0.001096933 0.001316857 -0.000023793 0.073723168 0.012880071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.674425565453 -692.674445258545 -0.000019693092 -692.674443755918 0.000001502627 -692.674445449084 -0.000001693166 -692.674445478649 -0.000000029565 -692.674445484968 -0.000000006319 -692.674445485290 -0.000000000322 -692.674445485305 -0.000000000015 -692.674445485277 0.000000000028 -692.674445485 9 6.625733781057e+02 -4.002040577928e+03 1.442863082585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794415. IVT= 159865 IEndB= 159865 NGot= 939524096 MDV= 669768422 LenX= 669768422 LenY= 669721756 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= 23220 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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 V V V V V V V -18.780521 -10.020887 -9.990833 -9.990225 -9.983050 -9.949428 -9.947697 -9.945165 -9.943745 -9.940573 -9.938261 -9.923814 -9.922024 -9.921566 -9.921395 -9.920424 -0.978072 -0.825534 -0.809377 -0.783261 -0.772549 -0.744104 -0.715137 -0.709534 -0.702805 -0.690589 -0.672211 -0.615899 -0.588386 -0.576619 -0.561951 -0.542219 -0.518107 -0.490583 -0.478830 -0.452124 -0.440677 -0.435203 -0.429241 -0.419107 -0.412556 -0.411014 -0.395944 -0.391448 -0.385735 -0.379406 -0.362579 -0.354545 -0.347304 -0.339163 -0.337001 -0.329899 -0.319640 -0.313368 -0.296265 -0.272343 -0.268637 -0.264758 -0.259660 -0.251082 -0.247068 -0.242392 -0.239442 -0.232427 -0.225397 -0.132429 -0.091202 -0.072788 -0.067627 -0.063002 -0.049723 -0.033542 -0.021488 0.019940 0.031759 0.035479 0.043264 0.046260 0.051262 0.059138 0.062405 0.072928 0.078580 0.083073 0.094405 0.097826 0.101840 0.107093 0.121730 0.129051 0.137135 0.141526 0.147226 0.150911 0.152646 0.160149 0.170325 0.177822 0.183786 0.190128 0.204403 0.214522 0.224625 0.233115 0.246299 0.259098 0.266146 0.274408 0.281331 0.285831 0.301348 0.307024 0.307544 0.316236 0.323478 0.330564 0.334826 0.335862 0.339853 0.345710 0.349704 0.354774 0.359512 0.363212 0.369374 0.372844 0.379661 0.380647 0.386358 0.395449 0.397253 0.401269 0.403942 0.405891 0.408641 0.413152 0.423654 0.428941 0.435024 0.445166 0.450020 0.454719 0.465916 0.472145 0.474201 0.478639 0.488345 0.502751 0.511671 0.512337 0.530386 0.546678 0.574300 0.578389 0.585333 0.592895 0.608054 0.615242 0.636810 0.643948 0.656224 0.677804 0.692998 0.710651 0.725516 0.745266 0.787174 0.820079 0.830106 0.850496 0.891211 0.894272 0.900997 0.920500 0.923552 0.953172 0.959389 0.978656 0.992711 1.004314 1.016789 1.031244 1.067469 1.088874 1.113222 1.160281 1.168191 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1.17441 0.81399 0.75780 0.55874 0.90181 0.77316 0.92632 0.07888 0.17403 0.17742 1.17442 0.81414 0.75656 0.52319 0.78915 0.91191 0.90310 0.22356 0.00211 0.12235 1.17441 0.81414 0.75609 0.52793 0.78522 0.91800 0.90215 0.19336 0.04404 0.11320 1.17443 0.81416 0.75726 0.53859 0.77964 0.93727 0.88072 0.19416 0.14129 0.01682 1.17438 0.81405 0.75457 0.53037 0.90220 0.79980 0.91573 0.00968 0.15172 0.14548 1.17439 0.81407 0.75525 0.53401 0.90709 0.81154 0.89784 0.01177 0.20918 0.07044 1.17457 0.81397 0.75375 0.66405 0.76748 0.81731 0.92637 0.01212 0.20837 0.07346 0.50818 0.15017 0.51154 0.17056 0.51442 0.24409 0.51543 0.24760 0.51533 0.23173 0.50812 0.20717 0.51521 0.25162 0.51543 0.25360 0.51523 0.25110 0.51145 0.23037 0.51128 0.22947 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 Br Br Br O C C C C C C C C C C C C C C C H H H H H H H H H H H 0.018409 0.072246 0.041109 -0.194775 -0.677028 -0.602605 0.573658 0.209067 0.343703 -0.391357 -0.347959 -0.320406 -0.336566 -0.220502 -0.228548 -0.234341 -0.197986 -0.185570 -0.211464 0.341657 0.317893 0.241489 0.236973 0.252943 0.284709 0.233167 0.230971 0.233674 0.258189 0.259251 0.00000 -5.20394844e-01 1.23084631e+00 -2.19055814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3227 3.1285 -0.5568 3.4420 -143.2924 -139.0885 -133.6452 8.5859 5.9296 1.6842 -4.6170 -0.4131 5.0301 8.5859 5.9296 1.6842 65.1712 168.3036 62.6944 40.5094 69.4043 57.0602 13.2384 56.1330 26.0883 -13.2171 -8565.2219 -2698.6105 -1000.2687 161.7263 328.4361 293.9326 -221.2137 196.3588 -174.2090 -1843.2097 -1475.4792 -627.6969 -7.9247 80.1206 65.1468 0 -692.6744455 4.843E-9 1.954E-5 -3.4326521,-0.3071333,3.7397854,6.3834399,4.4085354,1.2521607 C01 [X(C15H11Br3O1)] -0.5203948 1.2308463 -0.2190558 @ 0.000003884 0.000012915 0.000006083 0.000001594 -0.000007485 0.000007418 0.000000331 -0.000007663 0.000001548 0.000044901 0.000016404 0.000083717 0.000011367 -0.000001354 -0.000013873 -0.000010782 0.000010744 0.000031823 0.000006276 -0.000010678 0.000009005 -0.000053906 -0.000030546 -0.000121083 0.000018644 0.000003596 0.000031615 0.000002125 0.000005156 -0.000003323 -0.000004349 0.000006261 -0.000006660 -0.000013320 -0.000008154 -0.000024713 -0.000009214 0.000002133 0.000008779 -0.000002884 0.000003343 0.000000464 -0.000006002 -0.000003420 -0.000009976 -0.000000102 0.000005314 -0.000000515 0.000012937 -0.000011627 0.000008365 0.000008648 -0.000005008 -0.000012658 -0.000013196 0.000002917 0.000001188 0.000000711 0.000004903 0.000009800 0.000002244 0.000005944 -0.000012180 -0.000002236 0.000005123 0.000000820 -0.000004896 0.000000998 0.000000468 0.000011224 -0.000000315 0.000010805 0.000005488 0.000000311 0.000001012 -0.000001083 0.000006518 -0.000003785 -0.000002797 0.000000375 -0.000003194 -0.000003999 0.000003149 -0.000004663 -0.000001091 -0.000005968 0.000000856 -0.000000517 -0.000003887 0.000002856 435.8718999999998 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,7,9,19,5,6,8,3,1,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s3s17s18;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000235413 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11Br3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 435.8718999999998 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,7,9,19,5,6,8,3,1,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s3s17s18;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9322.inp" -scrdir="/scratch/" chk=000235413-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 000235413 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 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 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 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| 0.000168 0.000044 0.111451 0.031391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.916035e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.9296763745 215 485 215 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 30 30 30 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 0 435.8718999999998 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,7,9,19,5,6,8,3,1,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s3s17s18;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561599 0.000000 9.958274 7.728296 0.000000 4.814562 3.550255 6.976907 0.000000 2.058910 2.986230 8.548955 2.810422 0.000000 2.952262 2.046502 7.199408 2.430942 1.535066 0.000000 2.933423 4.377409 8.617074 3.143088 1.514748 2.530503 0.000000 4.382898 2.852197 6.271035 1.264713 2.548153 1.547096 3.045182 0.000000 5.550631 3.608766 4.776210 2.412253 3.888264 2.624359 4.196135 1.496478 0.000000 3.954704 5.357300 9.323724 3.344380 2.527775 3.639810 1.417547 3.742203 4.938433 0.000000 3.468689 5.051837 8.293622 4.058351 2.563619 3.096902 1.419908 3.643769 4.392028 2.447553 0.000000 5.756821 3.719694 4.236201 3.710014 4.489411 3.043825 4.888874 2.570881 1.421112 5.883983 4.787472 0.000000 6.805049 4.841823 4.234085 2.823934 4.976863 3.904751 5.062446 2.495538 1.422277 5.500695 5.275550 2.449400 0.000000 5.099217 6.662516 9.697498 4.357562 3.831813 4.813331 2.455065 4.757801 5.722631 1.411799 2.824873 6.651445 6.083109 0.000000 4.732430 6.417949 8.709262 4.924566 3.854630 4.415525 2.455779 4.678533 5.255885 2.824987 1.410571 5.702203 5.877603 2.446847 0.000000 5.424777 7.119292 9.407619 5.053842 4.353234 5.130956 2.838913 5.157803 5.863941 2.448966 2.448789 6.573671 6.257578 1.413997 1.415031 0.000000 7.113178 4.988760 2.917343 4.870729 5.878796 4.451856 6.159012 3.854305 2.460019 7.099906 5.902757 1.409776 2.829281 7.724991 6.639220 7.518663 0.000000 7.988670 5.879496 2.920588 4.230084 6.259472 5.082500 6.295561 3.803995 2.462333 6.780288 6.304080 2.835172 1.406791 7.234189 6.787189 7.237678 2.465204 0.000000 8.103647 5.922738 1.956329 5.059645 6.620762 5.283219 6.749078 4.314912 2.819887 7.470511 6.558871 2.431267 2.427112 7.964644 7.114071 7.800346 1.411546 1.413264 0.000000 2.551418 3.089702 9.069186 2.656638 1.099064 2.175673 2.173193 2.822237 4.300297 2.615059 3.474480 5.096479 5.237963 4.025147 4.628795 4.850853 6.487705 6.598637 7.114842 0.000000 3.080513 2.545005 6.885170 3.314498 2.191117 1.099629 2.851476 2.222404 2.771940 4.159857 2.894976 2.710800 4.145813 5.160472 4.206612 5.182693 4.044445 5.123449 5.062834 3.091593 0.000000 4.165986 5.300548 9.760850 3.213453 2.718665 3.882168 2.177264 3.892794 5.225182 1.095486 3.439807 6.293111 5.721057 2.177896 3.920395 3.441678 7.549293 7.073563 7.868965 2.338365 4.626033 0.000000 3.287775 4.761360 7.995024 4.477629 2.786260 2.959767 2.185380 3.767193 4.324931 3.443302 1.096504 4.391099 5.385398 3.920809 2.172393 3.439053 5.470861 6.298751 6.317506 3.849663 2.391722 4.348819 0.000000 5.085886 3.185799 5.072643 4.079761 4.167066 2.704839 4.741107 2.829219 2.195472 5.913050 4.592737 1.094460 3.451033 6.777323 5.660405 6.671044 2.155744 3.929094 3.414574 4.873072 2.119055 6.347281 4.002709 0.000000 6.973495 5.191473 5.099486 2.461118 5.004818 4.193933 4.996812 2.657959 2.167816 5.154541 5.407803 3.433237 1.094650 5.689707 5.917387 6.049848 3.923731 2.178902 3.428092 5.081154 4.650639 5.237682 5.723793 4.348468 0.000000 5.973994 7.481146 10.399015 4.923541 4.701312 5.719146 3.444889 5.526738 6.500158 2.174387 3.920186 7.536333 6.696993 1.095318 3.440923 2.180028 8.578884 7.842869 8.697623 4.698035 6.163421 2.504432 5.016072 7.736111 6.154095 0.000000 5.409879 7.094262 8.715647 5.800826 4.735701 5.120658 3.446722 5.410443 5.764090 3.920434 2.174394 6.003317 6.370065 3.440257 1.095472 2.180090 6.781200 7.105582 7.278502 5.600710 4.705908 5.015859 2.497381 5.935516 6.531628 4.347550 0.000000 6.462555 8.195535 9.917472 5.992564 5.448756 6.191325 3.934467 6.133151 6.722527 3.441922 3.441374 7.416037 6.979728 2.180682 2.181308 1.095556 8.248958 7.851705 8.431659 5.924483 6.197168 4.347109 4.342623 7.571601 6.740032 2.513422 2.512527 0.000000 7.528736 5.456416 3.018212 5.842792 6.537316 5.093699 6.863318 4.745689 3.452286 7.913075 6.479666 2.178742 3.922462 8.536923 7.226258 8.228229 1.093249 3.453570 2.180145 7.220412 4.517496 8.412756 5.892442 2.483253 5.016922 9.442040 7.248681 8.943787 0.000000 8.944992 6.848517 3.024081 4.882967 7.133042 6.046562 7.075665 4.673434 3.455273 7.398147 7.111598 3.928580 2.178219 7.735546 7.459210 7.764531 3.453886 1.093432 2.182442 7.395526 6.153372 7.645553 7.202096 5.022416 2.522907 8.229713 7.771508 8.281495 4.353745 0.000000 C15H11Br3O 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 0 435.8718999999998 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,7,9,19,5,6,8,3,1,2,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s3s17s18;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2892551 0.0883142 0.0747062 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= 8911 NPrTT= 44047 LenC2= 8245 LenP2D= 26901. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 8.00D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 210 210 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -692.408274164396 -692.026612832578 0.381661331818 -692.437535738187 -0.410922905609 -692.664245338332 -0.226709600144 -692.669634348338 -0.005389010007 -692.674041582923 -0.004407234585 -692.674332448832 -0.000290865909 -692.674411564009 -0.000079115177 -692.674428725188 -0.000017161179 -692.674431051896 -0.000002326709 -692.674433108214 -0.000002056317 -692.674433252548 -0.000000144334 -692.674433264667 -0.000000012119 -692.674433266577 -0.000000001911 -692.674433266673 -0.000000000095 -692.674433266709 -0.000000000036 -692.674433266700 0.000000000009 -692.674433267 17 6.625733173446e+02 -4.002040796164e+03 1.442863369178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794763. IVT= 160213 IEndB= 160213 NGot= 939524096 MDV= 669768074 LenX= 669768074 LenY= 669721408 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523577 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274643746. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 5.65D+02 1.35D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.42D+02 1.86D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 9.62D-01 2.09D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 1.21D-03 4.63D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 2.02D-07 9.33D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 1.64D-11 6.99D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 4.55D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.689 -13.608 222.572 20.853 20.072 166.056 448.135 -38.718 413.727 73.079 69.966 372.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2509.100S 2017-12-17T12:33:05.000+01:00 -18.78051 -10.02088 -9.99083 -9.99023 -9.98305 -9.94943 -9.94770 -9.94516 -9.94375 -9.94057 -9.93827 -9.92381 -9.92202 -9.92156 -9.92140 -9.92042 -0.97806 -0.82553 -0.80937 -0.78326 -0.77255 -0.74410 -0.71514 -0.70953 -0.70280 -0.69059 -0.67221 -0.61590 -0.58838 -0.57662 -0.56195 -0.54222 -0.51810 -0.49058 -0.47883 -0.45212 -0.44068 -0.43520 -0.42924 -0.41911 -0.41255 -0.41101 -0.39594 -0.39145 -0.38573 -0.37940 -0.36258 -0.35454 -0.34730 -0.33916 -0.33700 -0.32990 -0.31964 -0.31337 -0.29626 -0.27234 -0.26862 -0.26476 -0.25965 -0.25108 -0.24707 -0.24239 -0.23944 -0.23243 -0.22539 -0.13243 -0.09120 -0.07279 -0.06762 -0.06300 -0.04973 -0.03354 -0.02148 0.01997 0.03185 0.03551 0.04327 0.04630 0.05128 0.05916 0.06243 0.07299 0.07857 0.08307 0.09442 0.09783 0.10188 0.10711 0.12173 0.12905 0.13714 0.14153 0.14723 0.15090 0.15264 0.16015 0.17031 0.17782 0.18378 0.19011 0.20437 0.21450 0.22460 0.23312 0.24630 0.25910 0.26614 0.27440 0.28133 0.28586 0.30133 0.30700 0.30757 0.31623 0.32346 0.33057 0.33485 0.33584 0.33984 0.34570 0.34968 0.35478 0.35951 0.36323 0.36935 0.37282 0.37967 0.38063 0.38636 0.39543 0.39724 0.40128 0.40392 0.40587 0.40862 0.41314 0.42364 0.42891 0.43499 0.44514 0.45003 0.45466 0.46591 0.47209 0.47420 0.47864 0.48839 0.50272 0.51168 0.51227 0.53038 0.54670 0.57426 0.57840 0.58533 0.59290 0.60806 0.61526 0.63675 0.64401 0.65620 0.67774 0.69300 0.71068 0.72551 0.74525 0.78715 0.82008 0.83007 0.85051 0.89122 0.89428 0.90100 0.92051 0.92356 0.95317 0.95938 0.97865 0.99273 1.00430 1.01679 1.03121 1.06752 1.08884 1.11324 1.16029 1.16819 1.18088 1.22053 1.27200 1.28309 1.33430 1.34401 1.42935 1.49177 1.70148 6.90531 7.07857 7.66991 22.26156 22.31632 22.45923 22.50653 22.53543 22.54082 22.54709 22.57197 22.61356 22.64531 22.64988 22.66850 22.67288 22.74532 22.76234 41.54031 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 Br Br Br O C C C C C C C C C C C C C C C H H H H H H H H H H H 0.018320 0.072355 0.041142 -0.194776 -0.676915 -0.602624 0.573462 0.209071 0.343687 -0.391333 -0.347971 -0.320327 -0.336657 -0.220528 -0.228502 -0.234317 -0.197995 -0.185514 -0.211550 0.341652 0.317883 0.241508 0.237073 0.252928 0.284712 0.233164 0.230952 0.233664 0.258201 0.259235 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 18 19 Br Br Br O C C C C C C C C C C C C C C C 0.018320 0.072355 0.041142 -0.194776 -0.335262 -0.284740 0.573462 0.209071 0.343687 -0.149826 -0.110898 -0.067399 -0.051945 0.012637 0.002449 -0.000653 0.060206 0.073721 -0.211550 0.00000 -7.25717255e-01 1.05059806e+00 -4.51152171e-01 2.75689237e+02 -1.36076747e+01 2.22572156e+02 2.08533373e+01 2.00719250e+01 1.66055876e+02 -5.9428 -2.6602 -0.0003 -0.0002 -0.0001 3.9901 16.3072 19.9309 37.3071 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 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 16.2457 19.7799 37.2904 43.1132 59.4504 67.1504 86.2597 104.2044 135.5687 147.2552 158.3711 200.6201 229.1172 238.7011 250.9420 266.4803 330.0859 398.6983 403.5274 442.7151 457.1095 490.0482 510.0368 538.2845 589.3869 614.7679 619.8783 627.7968 692.1142 698.6982 698.8718 748.0616 775.4157 806.2673 819.9330 831.8704 845.9544 857.0121 924.4779 961.0995 966.3177 975.2106 990.6391 994.8267 998.2204 999.2951 1025.8765 1060.0743 1066.8378 1091.0240 1116.1944 1141.1350 1155.4480 1175.2093 1191.2878 1192.6229 1200.9252 1225.3790 1265.6458 1296.5815 1318.4298 1350.4998 1368.7304 1387.3134 1397.5683 1443.4359 1470.3644 1480.6242 1551.5378 1582.2667 1591.8156 1594.8024 1608.0065 3098.3975 3115.6587 3125.1350 3132.5523 3143.0829 3152.1211 3154.0626 3156.8714 3168.9180 3174.8231 3178.2347 8.7495 7.0044 5.1209 4.8428 7.1065 13.2639 9.9620 32.2610 12.0559 13.2530 6.5225 9.8886 7.1191 5.5677 7.3816 10.0572 5.7069 2.7691 2.8469 4.7869 5.0202 3.9390 5.2903 5.3185 5.4527 6.2949 6.9570 6.3314 4.3453 1.7984 4.6406 3.0918 2.2735 4.3417 3.5904 1.4402 1.2568 1.5896 1.4646 2.6131 1.8521 1.4375 5.5738 1.6628 2.2180 1.5266 2.2834 2.5792 2.7686 1.8896 1.3740 1.2474 1.1848 1.0633 1.1374 1.1383 1.7700 2.1190 2.5084 1.2867 1.3702 1.3807 4.3930 6.3316 3.8851 2.1508 2.3010 2.2505 8.7216 7.2996 5.9840 6.8931 6.0373 1.0861 1.0868 1.0863 1.0870 1.0919 1.0886 1.0965 1.0888 1.1016 1.0962 1.0975 0.0014 0.0016 0.0042 0.0053 0.0148 0.0352 0.0437 0.2064 0.1305 0.1693 0.0964 0.2345 0.2202 0.1869 0.2739 0.4208 0.3664 0.2593 0.2731 0.5528 0.6180 0.5573 0.8108 0.9079 1.1160 1.4017 1.5750 1.4702 1.2264 0.5173 1.3354 1.0194 0.8054 1.6629 1.4221 0.5872 0.5299 0.6879 0.7375 1.4222 1.0189 0.8055 3.2228 0.9696 1.3021 0.8982 1.4159 1.7077 1.8566 1.3252 1.0086 0.9570 0.9319 0.8653 0.9510 0.9539 1.5040 1.8746 2.3674 1.2745 1.4033 1.4837 4.8489 7.1798 4.4710 2.6402 2.9310 2.9068 12.3700 10.7674 8.9336 10.3294 9.1974 6.1433 6.2161 6.2506 6.2849 6.3556 6.3726 6.4271 6.3930 6.5180 6.5099 6.5316 0.2056 0.0934 0.1347 0.0139 0.1784 0.2099 2.0035 0.3866 3.2279 0.6431 3.6517 1.9774 0.1566 2.2222 1.9768 0.8565 22.6330 0.3244 0.1869 1.2739 6.6391 10.2714 23.7401 70.2601 71.6898 4.6895 7.0860 22.7164 6.2112 85.7900 23.0293 8.6918 11.0633 8.0553 5.4213 8.2770 0.1374 45.7831 0.1587 60.3897 21.7160 1.2018 2.6154 15.1752 18.2441 4.0126 2.5856 67.1253 8.2572 7.7828 9.8922 24.3041 11.1841 0.4114 4.7541 20.7736 16.3530 30.5593 174.6331 1.6126 27.9158 4.0599 21.2819 0.5140 27.1118 12.3578 24.9455 5.7976 152.0875 142.0025 0.2922 63.3370 0.9642 3.6007 0.5595 4.0367 0.0664 12.4403 5.1216 26.2156 0.3747 21.0375 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