Gaussian 09 GINC-KIMIK2023 CBGUSER 000229151 EM64L-G09RevD.01 5-Jan-2018 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 312.0513999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,8,11,13,12,9,7,6,14,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s6;s4s8;s7;s2s3;s1s9s10;;s4s5s13;s13;s13;s15;s16;s17s18;s8;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24641.inp" -scrdir="/scratch/" chk=000229151.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 000229151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 11 11 13 13 13 15 15 16 16 17 17 18 18 19 12 6 11 7 11 9 14 14 7 8 10 9 20 12 12 21 22 23 14 15 16 17 24 18 25 19 26 19 27 28 1.8955 1.3821 1.4697 1.3887 1.4648 1.3908 1.4129 1.2003 1.4327 1.3748 1.3762 1.4182 1.0872 1.3972 1.4147 1.0898 1.0981 1.0983 1.4777 1.4056 1.4029 1.3956 1.0932 1.3972 1.0939 1.4002 1.0894 1.3989 1.0894 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 2 2 7 3 3 6 6 6 9 4 4 8 7 7 12 2 2 2 3 3 22 1 1 9 14 14 15 4 4 5 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 11 11 14 7 8 8 6 10 10 9 20 20 8 12 12 12 21 21 3 22 23 22 23 23 9 10 10 15 16 16 5 13 13 17 24 24 18 25 25 19 26 26 19 27 27 18 28 28 106.1388 106.0578 119.8222 109.9421 127.8928 122.1648 109.8113 127.6093 122.5793 114.9886 123.8914 121.1198 115.466 121.0492 123.2761 115.9139 122.3055 121.7805 108.0459 107.7184 107.7211 107.9663 108.0175 117.0734 119.8364 119.0878 121.0754 117.9388 121.6061 120.4512 120.8747 108.49 130.5966 119.5727 119.7551 120.672 119.5688 119.6955 120.7357 120.036 119.9171 120.0468 120.0601 119.8596 120.0803 120.3109 119.8099 119.8792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 11 11 7 7 7 14 14 9 9 2 2 8 8 2 2 7 7 3 3 6 6 6 6 20 20 4 4 8 8 7 7 21 21 15 15 16 16 14 14 16 16 14 14 15 15 13 13 24 24 13 13 25 25 15 15 26 26 16 16 27 27 2 2 2 2 2 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 11 11 11 7 7 11 11 11 9 9 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 3 22 23 6 10 2 22 23 8 12 5 13 3 10 3 10 9 20 9 20 12 21 12 21 4 12 4 12 1 10 1 10 1 9 1 9 4 5 4 5 17 24 17 24 18 25 18 25 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 -0.3658 179.4541 0.6149 117.0169 -115.8484 0.4128 -179.6537 -0.6314 -116.872 115.6391 -118.1678 66.9145 11.2833 -170.7477 -0.0298 -179.9673 -179.8619 0.2006 179.7551 -0.069 -0.4449 179.731 -179.7207 0.3019 0.205 -179.7723 -174.479 0.3126 5.3504 -179.858 -5.1708 174.5904 -179.6812 0.08 179.4273 -0.3356 -0.5952 179.6418 -165.3705 12.3336 15.3477 -166.9482 -179.5227 0.2842 -0.2323 179.5747 179.4527 -0.5408 0.1887 -179.8048 0.1209 -179.9687 -179.6843 0.2261 -0.0339 -179.9932 179.9595 0.0001 0.0325 179.9646 -179.8778 0.0544 -0.0765 179.9914 179.8828 -0.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 44664 LenC2= 7431 LenP2D= 24542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 3.61D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00225 0.00559 0.01677 0.01740 0.01850 0.02019 0.02034 0.02047 0.02072 0.02080 0.02085 0.02095 0.02106 0.02108 0.02118 0.02121 0.02168 0.02220 0.02484 0.02529 0.03031 0.05221 0.07828 0.10898 0.11498 0.11793 0.15396 0.15950 0.15978 0.16000 0.16001 0.16013 0.16044 0.18420 0.20695 0.21986 0.22014 0.23029 0.23524 0.23644 0.24558 0.24985 0.25043 0.25410 0.25965 0.26870 0.27483 0.32996 0.33744 0.33897 0.34324 0.34450 0.34647 0.34762 0.34880 0.34882 0.35044 0.35215 0.35407 0.38912 0.39841 0.40620 0.41660 0.41872 0.43139 0.44351 0.45162 0.45424 0.45800 0.45870 0.47018 0.48001 0.48416 0.51595 0.66200 0.87357 1.08618 RFO step: Lambda=-4.64274017D-08. 1 2 3 0.00143216 0.00000125 0.00000000 0.00000094 0.00000039 0.00000039 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 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 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 3.69024 2.67445 2.81173 2.67316 2.81704 2.66886 2.67954 2.36606 2.66382 2.63343 2.63713 2.69716 2.05793 2.68464 2.67894 2.06237 2.08021 2.08916 2.81126 2.68488 2.68408 2.66233 2.06917 2.66496 2.06616 2.67558 2.06953 2.67474 2.06962 2.07069 1.83626 1.83146 2.19495 1.92595 2.21374 2.14315 1.93281 2.22732 2.12271 2.03214 2.14078 2.11026 2.17376 2.00399 2.10543 2.03618 2.12785 2.11915 1.87698 1.90261 1.90317 1.90113 1.90092 1.97650 2.09726 2.05918 2.12675 2.04941 2.13954 2.09423 2.16562 1.92550 2.19206 2.09450 2.07191 2.11678 2.08891 2.08462 2.10966 2.09434 2.09290 2.09595 2.09917 2.08979 2.09423 2.09523 2.09393 2.09402 -0.11812 3.05125 0.18741 2.24607 -1.87129 0.11717 -3.05254 -0.18671 -2.24632 1.87345 -0.02269 3.12302 -0.00540 3.13653 0.00037 -3.11506 3.11551 0.00008 3.11366 -0.02863 0.00306 -3.13923 -3.11372 0.02561 -0.00302 3.13632 -3.14047 -0.00321 0.00181 3.13906 -0.00416 3.13798 3.14137 0.00033 -3.13826 0.00279 0.00558 -3.13655 3.13478 -0.00647 -0.00758 3.13435 3.14144 0.00002 0.00059 -3.14082 -3.14099 0.00049 -0.00019 3.14130 -0.00048 3.14125 3.14094 -0.00052 -0.00033 3.14140 3.14137 -0.00008 -0.00005 3.14159 3.14141 -0.00014 0.00045 -3.14118 -3.14128 0.00027 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00011 0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00001 0.00002 0.00006 0.00002 0.00000 0.00012 -0.00006 0.00000 -0.00004 0.00005 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00017 -0.00014 0.00007 -0.00003 -0.00002 0.00004 -0.00006 0.00006 -0.00001 0.00001 0.00015 -0.00016 0.00024 -0.00016 -0.00008 -0.00003 0.00001 0.00002 -0.00010 0.00002 0.00001 0.00008 0.00001 -0.00002 -0.00005 -0.00002 0.00007 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00126 -0.00095 0.00215 0.00220 0.00220 0.00149 0.00104 -0.00223 -0.00225 -0.00228 -0.00173 -0.00157 -0.00016 -0.00016 -0.00015 0.00027 -0.00045 -0.00003 -0.00045 -0.00036 -0.00010 -0.00001 0.00058 0.00044 0.00009 -0.00005 0.00035 0.00018 0.00026 0.00008 -0.00034 -0.00029 -0.00019 -0.00013 0.00005 -0.00001 0.00018 0.00013 0.00033 0.00033 0.00033 0.00033 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00004 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00016 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00006 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00006 0.00007 0.00000 0.00004 -0.00005 0.00002 -0.00005 -0.00002 0.00003 -0.00009 0.00010 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00001 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00069 -0.00045 0.00092 0.00078 0.00082 0.00040 0.00035 -0.00081 -0.00071 -0.00076 -0.00019 -0.00009 -0.00021 -0.00025 0.00019 0.00023 -0.00004 0.00001 -0.00002 -0.00024 0.00025 0.00003 -0.00019 0.00012 -0.00024 0.00007 -0.00017 -0.00027 0.00005 -0.00005 -0.00010 -0.00005 -0.00002 0.00003 0.00027 0.00022 -0.00004 -0.00009 -0.00027 -0.00031 -0.00028 -0.00033 -0.00004 0.00000 -0.00002 0.00002 0.00010 0.00004 0.00008 0.00003 -0.00004 0.00005 -0.00009 0.00001 -0.00008 -0.00003 -0.00002 0.00003 0.00005 0.00006 -0.00004 -0.00003 0.00001 0.00000 -0.00004 -0.00005 0.00006 0.00002 0.00002 -0.00002 -0.00008 -0.00017 -0.00024 0.00005 0.00000 0.00001 0.00006 0.00001 0.00001 0.00012 -0.00007 0.00001 -0.00008 0.00008 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00023 -0.00019 0.00013 -0.00006 0.00001 0.00004 -0.00006 0.00009 -0.00004 0.00002 0.00014 -0.00016 0.00018 -0.00010 -0.00008 0.00001 -0.00005 0.00004 -0.00016 0.00000 0.00004 -0.00001 0.00011 0.00001 -0.00005 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00196 -0.00140 0.00308 0.00298 0.00301 0.00189 0.00139 -0.00305 -0.00296 -0.00303 -0.00192 -0.00167 -0.00037 -0.00041 0.00004 0.00050 -0.00048 -0.00003 -0.00047 -0.00060 0.00015 0.00002 0.00039 0.00056 -0.00016 0.00002 0.00018 -0.00009 0.00030 0.00004 -0.00044 -0.00034 -0.00020 -0.00010 0.00032 0.00022 0.00014 0.00004 0.00006 0.00002 0.00004 0.00000 -0.00005 -0.00002 -0.00003 0.00000 0.00008 0.00007 0.00006 0.00005 -0.00002 0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 3.69030 2.67446 2.81175 2.67313 2.81696 2.66868 2.67930 2.36612 2.66382 2.63344 2.63719 2.69717 2.05793 2.68476 2.67887 2.06237 2.08013 2.08924 2.81129 2.68488 2.68406 2.66234 2.06917 2.66498 2.06617 2.67560 2.06953 2.67475 2.06962 2.07070 1.83603 1.83127 2.19508 1.92589 2.21375 2.14319 1.93275 2.22741 2.12267 2.03217 2.14092 2.11010 2.17394 2.00389 2.10535 2.03619 2.12781 2.11918 1.87683 1.90261 1.90321 1.90113 1.90103 1.97651 2.09721 2.05918 2.12680 2.04941 2.13954 2.09424 2.16566 1.92553 2.19200 2.09450 2.07191 2.11678 2.08890 2.08465 2.10963 2.09434 2.09289 2.09596 2.09917 2.08977 2.09424 2.09523 2.09394 2.09402 -0.12008 3.04985 0.19049 2.24905 -1.86827 0.11906 -3.05115 -0.18976 -2.24928 1.87041 -0.02461 3.12135 -0.00577 3.13612 0.00042 -3.11456 3.11503 0.00005 3.11319 -0.02923 0.00321 -3.13921 -3.11334 0.02617 -0.00317 3.13634 -3.14029 -0.00330 0.00212 3.13910 -0.00460 3.13765 3.14117 0.00023 -3.13794 0.00301 0.00572 -3.13651 3.13485 -0.00645 -0.00754 3.13435 3.14139 0.00000 0.00056 -3.14082 -3.14091 0.00057 -0.00013 3.14135 -0.00049 3.14128 3.14089 -0.00053 -0.00037 3.14138 3.14134 -0.00010 -0.00001 -3.14157 3.14140 -0.00016 0.00044 -3.14118 -3.14131 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000013 0.006805 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.081273e-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 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 11 11 13 13 13 15 15 16 16 17 17 18 18 19 12 6 11 7 11 9 14 14 7 8 10 9 20 12 12 21 22 23 14 15 16 17 24 18 25 19 26 19 27 28 1.9528 1.4153 1.4879 1.4146 1.4907 1.4123 1.418 1.2521 1.4096 1.3936 1.3955 1.4273 1.089 1.4206 1.4176 1.0914 1.1008 1.1055 1.4877 1.4208 1.4204 1.4088 1.095 1.4102 1.0934 1.4159 1.0951 1.4154 1.0952 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 7 9 2 2 7 3 3 6 6 6 9 4 4 8 7 7 12 2 2 2 3 3 22 1 1 9 14 14 15 4 4 5 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 11 11 14 7 8 8 6 10 10 9 20 20 8 12 12 12 21 21 3 22 23 22 23 23 9 10 10 15 16 16 5 13 13 17 24 24 18 25 25 19 26 26 19 27 27 18 28 28 105.2101 104.935 125.7615 110.349 126.8377 122.7936 110.7418 127.6161 121.6224 116.4332 122.6576 120.9093 124.5474 114.82 120.6322 116.6645 121.9171 121.4182 107.5433 109.0117 109.0435 108.9269 108.9146 113.2451 120.1641 117.9822 121.8537 117.4227 122.5868 119.9905 124.0811 110.3232 125.5957 120.006 118.7117 121.2824 119.6854 119.44 120.8746 119.9966 119.9142 120.0892 120.2734 119.7359 119.9907 120.0481 119.9736 119.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 6 11 11 7 7 7 14 14 9 9 2 2 8 8 2 2 7 7 3 3 6 6 6 6 20 20 4 4 8 8 7 7 21 21 15 15 16 16 14 14 16 16 14 14 15 15 13 13 24 24 13 13 25 25 15 15 26 26 16 16 27 2 2 2 2 2 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 11 11 11 7 7 11 11 11 9 9 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 3 22 23 6 10 2 22 23 8 12 5 13 3 10 3 10 9 20 9 20 12 21 12 21 4 12 4 12 1 10 1 10 1 9 1 9 4 5 4 5 17 24 17 24 18 25 18 25 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 -6.7679 174.824 10.738 128.6903 -107.2168 6.7136 -174.8976 -10.6977 -128.7048 107.3405 -1.2999 178.9358 -0.3093 179.71 0.0214 -178.4799 178.5058 0.0046 178.3997 -1.6403 0.1752 -179.8647 -178.4032 1.4673 -0.1728 179.6978 -179.9354 -0.1841 0.1038 179.8551 -0.2383 179.7933 179.9873 0.0189 -179.809 0.1601 0.3198 -179.7111 179.6097 -0.3705 -0.4345 179.5853 179.991 0.0012 0.034 -179.9558 -179.9656 0.0283 -0.0108 179.983 -0.0272 179.9806 179.9624 -0.0298 -0.019 179.9891 179.9872 -0.0046 -0.0026 -180.0002 179.9896 -0.0081 0.0259 -179.9765 -179.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.0513999999998 AuxInfo=1/0/N:19,17,18,15,16,10,8,11,13,12,9,7,6,14,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s6;s4s8;s7;s2s3;s1s9s10;;s4s5s13;s13;s13;s15;s16;s17s18;s8;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025673 0.000000 5.343571 2.374728 0.000000 3.093514 4.841039 5.493591 0.000000 3.228677 5.879886 6.229239 2.275474 0.000000 4.661619 1.382103 2.308593 3.603968 4.671674 0.000000 4.123889 2.305085 1.388701 4.125020 4.932295 1.432659 0.000000 4.211041 2.476791 3.612058 2.375207 3.691823 1.374836 2.457604 0.000000 2.860165 3.689739 4.109844 1.390764 2.735049 2.355575 2.737596 1.418184 0.000000 2.863835 3.611490 2.480970 3.722172 4.332905 2.463718 1.376237 2.905625 2.448230 0.000000 6.397955 1.469698 1.464771 5.872330 6.746794 2.280233 2.280210 3.630013 4.570786 3.629862 0.000000 1.895539 4.130915 3.702104 2.427106 3.154045 2.766679 2.365784 2.477452 1.397193 1.414652 4.587115 0.000000 4.080968 7.088933 7.744913 2.346092 2.435690 5.890749 6.364775 4.619671 3.657717 5.761221 8.158463 4.362429 0.000000 3.189333 5.867816 6.401585 1.412939 1.200318 4.631599 5.035085 3.454168 2.425926 4.461322 6.856774 3.115089 1.477659 0.000000 5.040574 8.201244 8.869550 3.638165 2.944821 7.037377 7.505801 5.778800 4.865983 6.877115 9.276678 5.503894 1.405578 2.470903 0.000000 4.477961 7.382827 8.093618 2.686296 3.652934 6.216299 6.724366 4.939266 4.038605 6.147314 8.476325 4.764064 1.402925 2.514865 2.437746 0.000000 6.124866 9.402842 10.138604 4.754299 4.333960 8.258077 8.762965 6.957742 6.068855 8.119706 10.523208 6.719833 2.420684 3.756617 1.395632 2.805376 0.000000 5.673395 8.702699 9.471423 4.076404 4.842025 7.574901 8.107760 6.282208 5.432012 7.515304 9.829322 6.132156 2.419681 3.786500 2.804748 1.397184 2.427826 0.000000 6.394340 9.624375 10.406080 4.927318 5.113364 8.491268 9.025898 7.171235 6.302981 8.396515 10.769972 6.985190 2.790196 4.267321 2.421686 2.422173 1.400182 1.398855 0.000000 5.045698 2.836193 4.485316 2.600419 3.980286 2.176944 3.464450 1.087182 2.187906 3.992479 4.210053 3.456776 4.578399 3.616114 5.672963 4.840850 6.765589 6.089157 6.942768 0.000000 3.000329 4.468786 2.811856 4.616014 5.005946 3.461675 2.164433 3.995402 3.442440 1.089790 4.183926 2.193805 6.482207 5.221332 7.542413 6.871038 8.768877 8.201963 9.058922 5.082248 0.000000 7.021300 2.085238 2.084160 6.487079 7.605262 2.984315 2.986289 4.270906 5.228666 4.272149 1.098117 5.244719 8.818122 7.593514 10.008147 8.986984 11.200636 10.303668 11.332853 4.777594 4.752936 0.000000 7.013000 2.085432 2.084975 6.507475 7.085573 2.975993 2.977947 4.258312 5.216280 4.261333 1.098332 5.233329 8.707491 7.348702 9.726153 9.160494 11.017066 10.524605 11.376756 4.764514 4.741779 1.873516 0.000000 5.186026 8.249509 8.855401 4.012374 2.666345 7.111495 7.533665 5.930546 5.055082 6.913880 9.273729 5.618238 2.167024 2.664403 1.093219 3.424918 2.167841 3.897911 3.417235 5.868510 7.543641 10.092995 9.610079 0.000000 4.173763 6.739585 7.421443 2.328981 3.923754 5.591791 6.085957 4.382521 3.534108 5.563879 7.797135 4.254837 2.164588 2.736687 3.425607 1.093931 3.899254 2.170506 3.418506 4.348555 6.305900 8.213474 8.567042 4.322239 0.000000 6.968651 10.289859 11.026025 5.731058 5.017268 9.163215 9.661462 7.875207 7.005418 9.007992 11.408235 7.625978 3.409654 4.626420 2.156686 3.894803 1.089435 3.414185 2.162162 7.663568 9.628475 12.129019 11.842363 2.496665 4.988688 0.000000 6.252231 9.129330 9.915229 4.712004 5.783339 8.045738 8.584341 6.791016 6.004503 8.021347 10.248908 6.687789 3.407923 4.668815 3.894144 2.157440 3.414592 1.089402 2.161297 6.578145 8.694862 10.622003 11.017013 4.987309 2.498660 4.313002 0.000000 7.388780 10.650009 11.462945 5.987395 6.186992 9.536873 10.085039 8.210807 7.366051 9.450829 11.812919 8.041096 3.880741 5.357808 3.408226 3.409329 2.160550 2.160099 1.090546 7.942290 10.097063 12.347971 12.434458 4.317079 4.319227 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0.81410 0.74631 0.52366 0.89522 0.91719 0.84449 0.04668 0.15521 0.20393 1.17459 0.81395 0.78006 0.61125 0.81094 0.74855 0.95096 0.05329 0.09015 0.18288 1.17436 0.81398 0.73095 0.73861 0.87986 0.84251 0.86276 0.13849 0.02414 0.22400 1.17430 0.81390 0.75509 0.43952 0.89276 0.82550 0.91665 -0.07430 0.15591 -0.16245 1.17456 0.81376 0.80674 0.23400 0.90143 0.74491 0.83260 0.11787 0.17213 0.10344 1.17438 0.81400 0.75555 0.54831 0.92434 0.77042 0.92465 0.03931 0.21609 0.18545 1.17438 0.81397 0.75633 0.55662 0.95081 0.76740 0.89914 0.08109 0.20211 0.11610 1.17438 0.81413 0.75595 0.51477 0.93581 0.78331 0.90505 0.07295 0.21532 0.05445 1.17438 0.81411 0.75579 0.51189 0.92017 0.78431 0.91957 -0.04035 0.22405 0.16537 1.17442 0.81412 0.76019 0.51398 0.94598 0.76618 0.89814 0.13714 0.19248 0.02017 0.50737 0.20653 0.50796 0.21614 0.51630 0.24089 0.51613 0.24010 0.51259 0.22023 0.51122 0.21422 0.51800 0.24391 0.51797 0.24476 0.51783 0.24544 0.0017 -0.6861 -2.1833 2.2886 -83.5043 -118.6104 -118.6586 2.7389 0.2619 -1.3288 23.4201 -11.6860 -11.7341 2.7389 0.2619 -1.3288 6.4662 -45.6665 -65.7397 -7.0556 -55.2576 -35.1341 11.1085 -11.3811 -7.8918 -9.6608 -6194.8017 -1025.0715 -724.0700 163.9254 54.9130 -18.9233 -140.6655 -56.9853 -167.6449 -1476.8739 -1284.9503 -284.3454 -125.5539 -27.3984 -3.2254 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 0 312.0513999999998 AuxInfo=1/0/N:19,17,18,15,16,10,8,11,13,12,9,7,6,14,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s6;s4s8;s7;s2s3;s1s9s10;;s4s5s13;s13;s13;s15;s16;s17s18;s8;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.123070 0.000000 5.423308 2.402758 0.000000 3.022194 5.009167 5.604568 0.000000 5.370462 5.011054 6.510472 2.359655 0.000000 4.724381 1.415257 2.323895 3.731955 4.219513 0.000000 4.194369 2.318941 1.414573 4.200734 5.286568 1.409634 0.000000 4.277517 2.511939 3.650338 2.513542 2.860734 1.393550 2.461085 0.000000 2.935917 3.753681 4.193584 1.412298 2.946954 2.397894 2.793938 1.427275 0.000000 2.901875 3.641490 2.521558 3.715750 5.375230 2.448948 1.395509 2.896141 2.480662 0.000000 6.492619 1.487904 1.490715 6.021661 6.378280 2.306890 2.304384 3.670226 4.649673 3.673372 0.000000 1.952788 4.172647 3.752347 2.386895 4.342582 2.771594 2.394316 2.474195 1.420650 1.417636 4.639161 0.000000 4.816773 6.972402 7.921788 2.385157 2.439086 5.868218 6.538442 4.504051 3.751610 6.095928 8.167789 4.735176 0.000000 4.388888 5.493113 6.570960 1.417951 1.252067 4.433355 5.224541 3.050572 2.519092 4.984427 6.719448 3.742135 1.487656 0.000000 6.236670 7.832722 9.053911 3.694950 2.881052 6.879162 7.709911 5.486083 4.976760 7.400851 9.135197 6.078890 1.420776 2.485677 0.000000 4.239357 7.726633 8.291564 2.748336 3.714075 6.478577 6.877848 5.215437 4.137845 6.157547 8.769841 4.740249 1.420353 2.550793 2.460372 0.000000 7.018230 9.217367 10.342079 4.835506 4.289162 8.219391 8.971766 6.831256 6.194938 8.542139 10.495041 7.168845 2.450606 3.788529 1.408846 2.835317 0.000000 5.328263 9.127939 9.684195 4.158566 4.885193 7.888354 8.270171 6.616419 5.545306 7.494283 10.180029 6.078778 2.447475 3.830117 2.828945 1.410238 2.452543 0.000000 6.634623 9.797235 10.625862 5.021600 5.117961 8.662869 9.219881 7.316676 6.433521 8.584602 10.967451 7.170448 2.827220 4.313820 2.446224 2.450448 1.415856 1.415411 0.000000 5.131177 2.838084 4.505894 2.796955 2.173123 2.183060 3.457007 1.089007 2.195424 3.985142 4.222262 3.463895 4.271946 2.789668 5.012318 5.241429 6.408607 6.588584 7.087992 0.000000 3.009201 4.497489 2.842668 4.580860 6.407184 3.446094 2.179198 3.987491 3.472536 1.091359 4.224959 2.194027 6.919318 5.920806 8.272244 6.805292 9.340257 8.074224 9.254984 5.076490 0.000000 7.252514 2.119605 2.120973 6.790350 7.050214 3.105461 3.102694 4.421762 5.435326 4.425905 1.100797 5.425290 8.898744 7.446367 9.830595 9.525470 11.197415 10.931791 11.698998 4.889366 4.893000 0.000000 7.012982 2.123560 2.124357 6.553874 6.836437 2.954678 2.951988 4.234143 5.211760 4.237620 1.105536 5.201720 8.657579 7.214451 9.593669 9.277738 10.954073 10.679832 11.447833 4.721262 4.724998 1.842433 0.000000 6.853846 7.533424 9.012214 4.043231 2.537332 6.744820 7.737257 5.367796 5.146420 7.625095 8.914462 6.398083 2.170771 2.656466 1.094956 3.443362 2.187649 3.923670 3.447433 4.700578 8.576259 9.570134 9.344866 0.000000 3.189629 7.351976 7.624237 2.382538 4.026061 6.019729 6.217035 4.883813 3.622493 5.346222 8.256626 3.940422 2.177026 2.775373 3.447053 1.093363 3.928611 2.183277 3.446385 5.135773 5.892621 9.023966 8.778570 4.337686 0.000000 8.102339 9.952458 11.227142 5.814702 4.949240 9.042693 9.881226 7.649172 7.134877 9.530407 11.283637 8.178080 3.443198 4.658231 2.173265 3.930462 1.095147 3.445175 2.181455 7.116820 10.361896 11.962652 11.723080 2.523596 5.023756 0.000000 5.352888 9.806467 10.134527 4.798228 5.848421 8.504983 8.729634 7.307776 6.115093 7.813154 10.760938 6.425325 3.439890 4.719100 3.924137 2.172639 3.444620 1.095194 2.180035 7.403703 8.263576 11.519995 11.266684 5.018857 2.514559 4.349738 0.000000 7.508332 10.892373 11.689310 6.089386 6.192015 9.750931 10.279891 8.409334 7.501474 9.599279 12.055863 8.181947 3.922983 5.409485 3.438377 3.441782 2.180723 2.180372 1.095763 8.181567 10.226663 12.787406 12.533593 4.355275 4.351750 2.512351 2.510376 0.000000 0.5048345 0.1662326 0.1251806 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 44664 LenC2= 7388 LenP2D= 24288. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 3.66D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 198 198 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -851.808990220145 -851.790333003208 0.018657216936 -851.972351897317 -0.182018894109 -851.971192775918 0.001159121399 -852.054160335151 -0.082967559234 -852.066983556064 -0.012823220913 -852.067913192906 -0.000929636843 -852.068091798893 -0.000178605987 -852.068105468794 -0.000013669901 -852.068106078509 -0.000000609715 -852.068106201379 -0.000000122870 -852.068106213195 -0.000000011816 -852.068106214016 -0.000000000821 -852.068106214169 -0.000000000153 -852.068106214198 -0.000000000029 -852.068106214189 0.000000000009 -852.068106214 16 8.402005325139e+02 -4.545310560254e+03 1.573023273108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 939524096 MDV= 698569455 LenX= 698569455 LenY= 698525333 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.57877467e-04 -2.69942176e-01 -8.58996034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010121671 0.018508427 0.006489413 -0.004817452 -0.015143059 -0.008353695 -0.011878156 0.009548288 0.005110376 0.006920856 0.002721550 -0.017458262 -0.013835376 -0.014098657 0.069052227 -0.003717229 0.018121193 0.010433040 0.010051693 -0.015582978 -0.008634166 0.004035385 0.003797087 0.001679948 -0.001410490 -0.008639860 -0.005073187 0.001955724 0.006686438 0.004564712 -0.006212932 -0.003201392 -0.001596628 -0.008745824 -0.002966696 -0.000636605 -0.004924866 -0.002072297 0.009169844 0.018092702 0.006107876 -0.055244519 -0.000843999 -0.002672658 0.009079845 -0.007261812 0.003981833 -0.009941363 0.007293404 -0.003586206 0.006910844 0.000268074 0.003770428 -0.009037537 0.011709234 0.000196200 -0.003277902 0.001515933 -0.001328631 -0.000954853 -0.000550384 0.000820751 0.000346963 -0.007026318 -0.002997773 -0.000097562 -0.007010703 -0.001806709 -0.002172823 -0.001604541 -0.000111581 0.001056468 0.000492870 -0.000480550 0.000995772 0.003010775 -0.001287614 0.002206572 0.000903869 0.001522531 -0.003499622 0.003467893 0.000194059 -0.001117300 0.069052227 0.012008816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.082515224334 -852.082579003236 -0.000063778903 -852.082579158750 -0.000000155514 -852.082579190437 -0.000000031687 -852.082579432240 -0.000000241803 -852.082579444479 -0.000000012239 -852.082579444960 -0.000000000481 -852.082579445076 -0.000000000116 -852.082579445067 0.000000000008 -852.082579445 9 8.392908469708e+02 -4.499398231160e+03 1.550536548948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 939524096 MDV= 698569455 LenX= 698569455 LenY= 698525333 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= 21945 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 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 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 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21382 0.79007 1.24180 1.06817 1.34380 0.42422 0.29180 0.53819 0.02207 0.01604 0.02190 1.13242 0.85924 0.95511 0.91007 0.94339 1.13327 1.32742 0.16128 0.36650 0.46841 1.13242 0.85924 0.95490 0.91062 1.03274 1.07006 1.30086 0.27293 0.27762 0.44688 1.13230 0.85936 0.94363 0.89536 1.01553 1.19110 1.24068 0.21469 0.35182 0.46281 1.13252 0.85915 0.97489 0.86198 1.28741 1.06842 1.02393 0.40905 0.24853 0.37151 1.17436 0.81391 0.77000 0.32723 0.89968 0.81522 0.85268 -0.08737 0.01881 0.19760 1.17436 0.81396 0.77127 0.31260 0.75235 0.95530 0.86337 -0.00650 -0.01984 0.20004 1.17426 0.81408 0.74441 0.56836 0.89643 0.94409 0.81355 0.02570 0.18821 0.23840 1.17438 0.81405 0.76685 0.28859 0.74090 0.93573 0.86591 -0.05211 -0.29492 0.16380 1.17430 0.81411 0.74771 0.52789 0.89293 0.93426 0.81653 0.03021 0.13183 0.22080 1.17463 0.81398 0.77822 0.62178 0.80251 0.69195 0.99588 0.05992 0.06661 0.19698 1.17444 0.81398 0.73002 0.78516 0.88014 0.80777 0.85625 0.16105 0.00413 0.26971 1.17434 0.81390 0.75343 0.47323 0.87926 0.92250 0.81207 -0.06485 -0.18612 0.20941 1.17464 0.81380 0.80569 0.25014 0.89371 0.80342 0.74295 0.07473 0.11329 0.16298 1.17441 0.81402 0.75592 0.55857 0.92098 0.93535 0.74671 0.03030 0.17593 0.21702 1.17441 0.81395 0.75675 0.57306 0.94397 0.91596 0.74200 0.06497 0.11401 0.20858 1.17441 0.81415 0.75562 0.52699 0.92782 0.91453 0.76491 0.05309 0.06135 0.22951 1.17441 0.81413 0.75591 0.52131 0.91446 0.92690 0.76525 -0.03030 0.14342 0.23727 1.17445 0.81414 0.76034 0.52764 0.94363 0.90205 0.74516 0.14166 -0.00553 0.21810 0.49774 0.16870 0.50687 0.21727 0.51406 0.24029 0.51380 0.24754 0.51061 0.22035 0.51011 0.21421 0.51509 0.24956 0.51507 0.24971 0.51514 0.25041 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O O C C C C C C C C C C C C C C H H H H H H H H H 0.028114 -0.257108 -0.258275 -0.307274 -0.237400 0.217873 0.183091 -0.407479 0.596811 -0.290568 -0.202444 -0.482639 0.212830 0.164665 -0.329208 -0.307658 -0.222382 -0.222768 -0.221640 0.333560 0.275865 0.245653 0.238663 0.269033 0.275677 0.235349 0.235218 0.234443 0.00000 9.06399086e-02 1.33458993e-01 8.02226051e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2304 0.3392 0.2039 0.4580 -82.8220 -119.0882 -121.0836 4.7728 -2.9226 -1.0252 24.8426 -11.4236 -13.4190 4.7728 -2.9226 -1.0252 28.4854 -40.7939 57.4494 21.6169 -59.5948 32.0053 -12.4301 -22.3986 10.6737 -9.3208 -6381.8024 -1721.0718 -264.7217 332.4615 -126.8302 46.3163 190.7646 -34.9603 220.1243 -1483.4335 -1406.6327 -340.4114 19.6118 2.6691 36.7970 0 -852.0825794 6.788E-9 2.877E-5 18.4698672,-8.4931663,-9.9767009,3.5484324,-2.172865,-0.7621793 C01 [X(C14H9Br1O4)] 0.0906399 0.133459 0.0802226 @ 0.000006103 0.000000733 -0.000005597 -0.000005876 -0.000012920 -0.000013877 0.000021749 -0.000009173 -0.000012570 0.000017081 -0.000098390 0.000035223 -0.000004855 -0.000044064 0.000013367 0.000002217 0.000059973 -0.000001430 -0.000041365 -0.000039676 0.000021218 -0.000009690 -0.000011292 0.000012278 0.000066452 -0.000036917 0.000000488 0.000068410 0.000031158 -0.000019470 -0.000021607 0.000012040 0.000016232 -0.000060782 0.000030751 -0.000003754 -0.000006067 -0.000021085 0.000005414 -0.000037860 0.000157240 -0.000041945 0.000015260 0.000001635 0.000002013 -0.000000302 -0.000013837 0.000001029 -0.000011953 -0.000001901 0.000000973 0.000004256 -0.000003984 -0.000004191 -0.000003626 -0.000006931 -0.000002638 0.000002155 0.000008425 -0.000008820 -0.000004909 -0.000004016 0.000003383 0.000007855 0.000011640 0.000002286 0.000006468 0.000010117 0.000006823 -0.000006289 -0.000000221 0.000000557 -0.000000261 0.000000068 -0.000002763 -0.000002302 -0.000003876 -0.000000648 0.000001174 -0.000007979 -0.000002145 -0.000001435 -0.000007520 -0.000001436 312.0513999999998 AuxInfo=1/0/N:19,17,18,15,16,10,8,11,13,12,9,7,6,14,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s6;s4s8;s7;s2s3;s1s9s10;;s4s5s13;s13;s13;s15;s16;s17s18;s8;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000229151 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0513999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,8,11,13,12,9,7,6,14,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s6;s4s8;s7;s2s3;s1s9s10;;s4s5s13;s13;s13;s15;s16;s17s18;s8;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25814.inp" -scrdir="/scratch/" chk=000229151-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 000229151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000049 0.107538 0.032442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.695535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.4882631699 209 487 209 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0513999999998 AuxInfo=1/0/N:19,17,18,15,16,10,8,11,13,12,9,7,6,14,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s6;s4s8;s7;s2s3;s1s9s10;;s4s5s13;s13;s13;s15;s16;s17s18;s8;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.123070 0.000000 5.423308 2.402758 0.000000 3.022194 5.009167 5.604569 0.000000 5.370462 5.011054 6.510473 2.359654 0.000000 4.724381 1.415257 2.323895 3.731955 4.219513 0.000000 4.194369 2.318941 1.414574 4.200734 5.286568 1.409633 0.000000 4.277516 2.511939 3.650339 2.513543 2.860734 1.393551 2.461085 0.000000 2.935916 3.753681 4.193584 1.412298 2.946954 2.397895 2.793938 1.427275 0.000000 2.901874 3.641490 2.521558 3.715750 5.375230 2.448947 1.395509 2.896140 2.480662 0.000000 6.492619 1.487904 1.490716 6.021661 6.378280 2.306890 2.304385 3.670226 4.649673 3.673372 0.000000 1.952789 4.172646 3.752348 2.386895 4.342582 2.771594 2.394315 2.474195 1.420650 1.417636 4.639161 0.000000 4.816773 6.972402 7.921789 2.385157 2.439086 5.868219 6.538442 4.504051 3.751611 6.095928 8.167789 4.735176 0.000000 4.388888 5.493112 6.570960 1.417950 1.252067 4.433355 5.224540 3.050572 2.519091 4.984426 6.719447 3.742135 1.487656 0.000000 6.236669 7.832721 9.053912 3.694950 2.881052 6.879162 7.709910 5.486082 4.976760 7.400851 9.135196 6.078889 1.420776 2.485677 0.000000 4.239357 7.726633 8.291565 2.748336 3.714076 6.478577 6.877848 5.215437 4.137845 6.157547 8.769841 4.740249 1.420354 2.550794 2.460373 0.000000 7.018229 9.217366 10.342079 4.835505 4.289162 8.219391 8.971765 6.831255 6.194937 8.542139 10.495040 7.168844 2.450605 3.788529 1.408846 2.835316 0.000000 5.328263 9.127939 9.684196 4.158566 4.885194 7.888355 8.270171 6.616420 5.545306 7.494283 10.180029 6.078778 2.447475 3.830117 2.828946 1.410238 2.452542 0.000000 6.634623 9.797235 10.625863 5.021599 5.117961 8.662870 9.219881 7.316675 6.433521 8.584602 10.967451 7.170448 2.827220 4.313820 2.446224 2.450449 1.415855 1.415411 0.000000 5.131176 2.838083 4.505894 2.796955 2.173123 2.183060 3.457006 1.089007 2.195424 3.985141 4.222261 3.463895 4.271946 2.789667 5.012318 5.241429 6.408607 6.588584 7.087992 0.000000 3.009201 4.497489 2.842668 4.580861 6.407184 3.446093 2.179197 3.987491 3.472536 1.091359 4.224959 2.194028 6.919318 5.920805 8.272244 6.805292 9.340256 8.074224 9.254984 5.076489 0.000000 7.252514 2.119605 2.120973 6.790350 7.050214 3.105461 3.102694 4.421762 5.435326 4.425905 1.100797 5.425289 8.898744 7.446366 9.830594 9.525470 11.197414 10.931791 11.698998 4.889365 4.893000 0.000000 7.012983 2.123560 2.124358 6.553874 6.836438 2.954678 2.951989 4.234143 5.211761 4.237621 1.105537 5.201720 8.657579 7.214451 9.593669 9.277738 10.954072 10.679832 11.447833 4.721262 4.724997 1.842433 0.000000 6.853846 7.533424 9.012215 4.043230 2.537332 6.744821 7.737256 5.367796 5.146420 7.625095 8.914462 6.398083 2.170770 2.656466 1.094955 3.443362 2.187649 3.923669 3.447432 4.700579 8.576259 9.570134 9.344866 0.000000 3.189628 7.351975 7.624238 2.382538 4.026062 6.019729 6.217034 4.883813 3.622492 5.346221 8.256625 3.940422 2.177027 2.775373 3.447054 1.093363 3.928611 2.183278 3.446386 5.135772 5.892621 9.023965 8.778570 4.337686 0.000000 8.102338 9.952457 11.227142 5.814701 4.949240 9.042693 9.881226 7.649172 7.134877 9.530407 11.283636 8.178080 3.443198 4.658232 2.173265 3.930461 1.095147 3.445174 2.181453 7.116820 10.361896 11.962652 11.723080 2.523596 5.023756 0.000000 5.352887 9.806467 10.134527 4.798228 5.848421 8.504983 8.729634 7.307776 6.115093 7.813153 10.760937 6.425325 3.439890 4.719100 3.924137 2.172638 3.444619 1.095194 2.180035 7.403703 8.263577 11.519995 11.266684 5.018856 2.514560 4.349737 0.000000 7.508332 10.892373 11.689310 6.089385 6.192015 9.750932 10.279890 8.409334 7.501474 9.599279 12.055863 8.181947 3.922983 5.409486 3.438378 3.441782 2.180723 2.180372 1.095763 8.181567 10.226664 12.787406 12.533593 4.355274 4.351751 2.512350 2.510376 0.000000 C14H9BrO4 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 0 312.0513999999998 AuxInfo=1/0/N:19,17,18,15,16,10,8,11,13,12,9,7,6,14,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s6;s4s8;s7;s2s3;s1s9s10;;s4s5s13;s13;s13;s15;s16;s17s18;s8;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048346 0.1662326 0.1251806 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= 8646 NPrTT= 44664 LenC2= 7388 LenP2D= 24288. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 3.66D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -851.833898635750 -851.761400466714 0.072498169036 -851.974000720715 -0.212600254001 -851.975688914507 -0.001688193792 -852.043932512549 -0.068243598042 -852.081582401921 -0.037649889372 -852.082282904976 -0.000700503055 -852.082546239296 -0.000263334320 -852.082568762292 -0.000022522996 -852.082569761476 -0.000000999185 -852.082570019926 -0.000000258449 -852.082570055601 -0.000000035675 -852.082570060094 -0.000000004493 -852.082570060496 -0.000000000402 -852.082570060630 -0.000000000134 -852.082570060637 -0.000000000007 -852.082570061 16 8.392907606033e+02 -4.499398182765e+03 1.550536588931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585377. IVT= 152497 IEndB= 152497 NGot= 939524096 MDV= 698569115 LenX= 698569115 LenY= 698524993 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523603 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245441506. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 7.05D+02 1.30D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 1.78D+02 3.16D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 9.89D-01 1.78D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 1.37D-03 4.96D-03. 76 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 3.80D-07 4.63D-05. 20 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 4.05D-11 8.14D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 4.82D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.04D-14 Solved reduced A of dimension 435 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.522 18.857 196.975 -0.495 -0.929 69.776 518.872 37.845 442.271 0.329 -2.295 102.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1770.300S Fri Jan 5 23:47:35 2018 -18.83099 -18.82443 -18.82325 -18.77489 -10.04771 -10.02890 -9.99748 -9.98670 -9.98637 -9.97529 -9.93800 -9.93694 -9.92989 -9.92585 -9.92323 -9.92256 -9.92188 -9.92131 -1.04225 -1.02882 -0.95891 -0.95726 -0.81747 -0.79455 -0.76353 -0.72560 -0.70064 -0.69566 -0.69037 -0.64779 -0.60651 -0.58670 -0.57012 -0.55962 -0.53901 -0.49948 -0.48424 -0.47522 -0.46963 -0.45093 -0.43763 -0.42438 -0.42320 -0.41872 -0.40838 -0.40165 -0.39827 -0.38835 -0.37826 -0.37241 -0.34428 -0.33629 -0.33397 -0.33237 -0.32714 -0.32649 -0.32328 -0.31230 -0.29443 -0.25996 -0.25587 -0.24473 -0.24292 -0.24194 -0.23122 -0.19297 -0.10032 -0.05854 -0.05647 -0.05165 -0.04136 -0.00393 0.01318 0.03352 0.03928 0.04778 0.04961 0.06852 0.07358 0.08828 0.09498 0.09983 0.10369 0.12289 0.12920 0.13843 0.14637 0.15750 0.15978 0.16805 0.17230 0.18839 0.19451 0.20608 0.21041 0.22045 0.22485 0.23546 0.24020 0.24549 0.24729 0.26035 0.27133 0.27401 0.27748 0.28198 0.29965 0.31031 0.32156 0.32281 0.33002 0.33185 0.34289 0.35007 0.35388 0.35753 0.36085 0.36810 0.37072 0.37342 0.37645 0.38481 0.38677 0.39534 0.40252 0.41098 0.41315 0.41941 0.42413 0.43011 0.43526 0.44019 0.45836 0.46861 0.47053 0.48889 0.49091 0.50511 0.51303 0.52149 0.55038 0.57847 0.58914 0.59592 0.60512 0.61396 0.61795 0.65700 0.68035 0.68951 0.71249 0.71599 0.73753 0.74558 0.74772 0.79338 0.79909 0.80768 0.82100 0.83061 0.86355 0.86906 0.88882 0.91249 0.93699 0.93962 0.96127 0.97038 0.98470 0.99802 1.02034 1.03047 1.06495 1.06921 1.10046 1.11321 1.12498 1.15863 1.17834 1.19737 1.24501 1.27310 1.30626 1.32919 1.40451 1.47773 1.67732 1.70505 1.74402 1.78570 7.90033 22.23304 22.28402 22.44434 22.46568 22.49539 22.54236 22.55347 22.57957 22.62468 22.64963 22.67020 22.68831 22.75871 22.76336 41.49626 41.52416 41.53206 41.54981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O O C C C C C C C C C C C C C C H H H H H H H H H 0.028203 -0.257164 -0.258324 -0.307174 -0.237272 0.217911 0.183045 -0.406959 0.596621 -0.290521 -0.202263 -0.482859 0.212709 0.164381 -0.329288 -0.307570 -0.222395 -0.222758 -0.221619 0.333446 0.275840 0.245608 0.238628 0.269075 0.275651 0.235365 0.235232 0.234450 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 O O O O C C C C C C C C C C C C C C 0.028203 -0.257164 -0.258324 -0.307174 -0.237272 0.217911 0.183045 -0.073513 0.596621 -0.014681 0.281973 -0.482859 0.212709 0.164381 -0.060213 -0.031919 0.012970 0.012473 0.012831 0.00000 8.79482238e-02 1.12395603e-01 1.10342142e-01 3.06522395e+02 1.88571279e+01 1.96974633e+02 -4.94555733e-01 -9.29094174e-01 6.97763823e+01 -0.6246 -0.0005 -0.0003 -0.0003 2.2601 7.1864 20.3590 36.7538 58.4830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0256 36.7439 58.4548 63.8403 68.3768 103.8628 144.0068 149.5484 156.4741 194.4468 257.9692 264.9191 279.5526 323.7509 351.0116 403.3311 430.0676 434.2409 440.1247 468.2338 541.2694 614.3360 641.3144 650.0060 665.9571 669.2939 678.4700 699.4993 710.2326 738.7546 794.5759 796.7169 799.6184 837.2071 853.0768 865.4403 899.2171 925.4696 958.7078 973.4379 989.6531 998.9589 1011.3515 1012.5825 1037.9340 1068.0280 1073.6682 1087.7956 1124.5407 1134.3220 1175.3046 1185.8934 1214.6851 1232.9904 1269.4153 1318.6876 1357.5680 1372.8955 1391.2482 1397.7072 1439.3888 1457.5444 1478.1308 1484.3102 1584.7009 1601.3493 1611.1023 1618.8221 1632.7734 3009.4237 3110.9986 3132.2892 3144.7533 3156.9312 3168.2034 3178.5857 3193.0572 3218.1648 6.1694 5.3909 8.4926 4.6449 2.9256 9.2478 9.1887 6.3934 8.6494 7.6723 12.5005 7.2431 7.5230 9.9105 8.7538 2.8322 3.3949 8.0243 3.8519 6.6031 8.3133 6.4397 11.4423 8.6477 7.5186 5.1708 9.5416 1.6767 4.1435 8.1146 2.0589 5.9810 9.2065 7.1287 1.4700 1.2443 1.3630 6.7815 1.4147 5.8029 6.3099 1.3851 1.3323 4.2544 2.2790 1.4948 3.9798 1.6061 1.0834 2.1078 1.0584 1.1383 1.3333 3.7056 8.7174 1.3157 1.7523 2.8617 9.2811 5.7782 2.2677 3.1575 2.2563 1.2124 6.5379 8.6275 6.0514 10.4059 10.4204 1.0590 1.1129 1.0857 1.0892 1.0939 1.0978 1.0986 1.0937 1.0936 0.0015 0.0043 0.0171 0.0112 0.0081 0.0588 0.1123 0.0842 0.1248 0.1709 0.4901 0.2995 0.3464 0.6120 0.6355 0.2715 0.3700 0.8915 0.4396 0.8529 1.4350 1.4320 2.7727 2.1527 1.9646 1.3647 2.5878 0.4834 1.2314 2.6093 0.7659 2.2368 3.4682 2.9439 0.6303 0.5491 0.6493 3.4221 0.7661 3.2398 3.6411 0.8144 0.8029 2.5701 1.4466 1.0046 2.7031 1.1197 0.8072 1.5979 0.8614 0.9432 1.1591 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