Gaussian 09 GINC-KIMIK2025 CBGUSER 000247051 EM64L-G09RevD.01 29-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 318.0360999999998 0 1 AuxInfo=1/0/N:18,11,13,16,17,10,8,9,12,15,19,14,1,7,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:29BrOO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;;s8s9;s8;s1s9;s11s12;s2s3s9;s4s7;s15;s16;s2;s5s6s17;s10;s11;s13;s7;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7814.inp" -scrdir="/scratch/" chk=000247051.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 000247051 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 79 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 13 15 16 16 17 17 18 18 18 12 14 18 14 15 19 29 19 8 15 23 10 11 10 12 14 20 13 21 13 22 16 17 24 19 25 26 27 28 1.9008 1.3796 1.4536 1.2042 1.215 1.3721 0.9984 1.2087 1.4306 1.4108 1.0236 1.4112 1.4073 1.3967 1.4006 1.4942 1.0911 1.3947 1.0987 1.3982 1.0939 1.499 1.3352 1.0954 1.4842 1.1013 1.0951 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 19 8 8 15 7 7 10 10 10 12 8 8 9 8 8 13 1 1 9 11 11 12 2 2 3 4 4 7 15 15 17 16 16 19 2 2 2 26 26 27 5 5 6 2 5 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 18 18 18 19 19 19 18 29 15 23 23 10 11 11 12 14 14 9 20 20 13 21 21 9 13 13 12 22 22 3 9 9 7 16 16 17 24 24 19 25 25 26 27 28 27 28 28 6 17 17 116.3384 112.637 125.5702 115.4581 118.9715 117.1652 122.7468 120.0879 120.2171 119.1895 120.587 119.4872 121.2724 119.2373 119.8061 120.4984 119.6954 120.185 119.5532 120.2602 120.1358 119.4752 120.389 122.2842 108.3476 129.3557 122.7598 123.7419 113.4983 119.944 118.2468 121.8092 120.7211 123.2343 116.0447 102.4868 109.4609 109.7537 111.895 112.1966 110.7237 120.5945 109.4354 129.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 29 29 15 15 23 23 8 8 23 23 7 7 11 11 7 7 10 10 12 12 14 14 10 10 14 14 10 10 12 12 8 8 21 21 1 1 9 9 4 4 7 7 15 15 24 24 16 16 25 25 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 14 14 18 18 18 19 19 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 3 9 26 27 28 6 17 10 11 10 11 4 16 4 16 9 20 9 20 13 21 13 21 8 20 8 20 1 13 1 13 2 3 2 3 12 22 12 22 11 22 11 22 17 24 17 24 19 25 19 25 5 6 5 6 2.1993 -178.9768 -179.4041 61.6926 -60.0202 -0.0096 179.9916 -179.545 0.5868 0.6169 -179.2513 0.0418 -179.9839 179.8748 -0.1509 179.841 -0.7933 -0.2871 179.0786 179.5824 -0.2932 -0.2821 179.8423 0.818 -178.5607 -178.2663 2.355 178.7638 -0.7849 -2.1648 178.2865 -53.3313 125.3828 127.5879 -53.698 0.3217 -179.7016 -179.8018 0.175 -179.3428 0.6807 0.2087 -179.7678 0.8625 -179.0903 -179.1115 0.9357 -179.9785 0.0098 -0.0274 179.961 -179.8024 0.199 0.2084 -179.7902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 174 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 29 29 29 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= 45865 LenC2= 7272 LenP2D= 23518. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.75D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00768 0.00882 0.00974 0.01228 0.01405 0.01494 0.01573 0.01772 0.01789 0.01850 0.01943 0.01980 0.01991 0.02026 0.02061 0.02085 0.02099 0.02131 0.02136 0.02918 0.04369 0.05900 0.06137 0.10138 0.10622 0.13982 0.15522 0.15695 0.15964 0.16000 0.16003 0.16010 0.16011 0.16044 0.16227 0.18509 0.21325 0.21985 0.22075 0.22536 0.23184 0.23349 0.23783 0.24626 0.24901 0.25000 0.25014 0.25049 0.26507 0.27633 0.31438 0.33344 0.33569 0.33699 0.34180 0.34191 0.34233 0.34309 0.34366 0.34521 0.36008 0.36236 0.37123 0.40195 0.41651 0.42071 0.43430 0.43756 0.44638 0.45282 0.45757 0.47606 0.48304 0.49416 0.51698 0.58347 0.58759 0.80372 0.99197 1.01767 RFO step: Lambda=-2.27369134D-08. 1 2 0.00010684 0.00000001 0.00000021 0.00000020 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.69053 2.65943 2.79846 2.36316 2.39874 2.64676 1.88142 2.37322 2.68239 2.64664 1.93382 2.67075 2.68636 2.68268 2.69366 2.83167 2.06835 2.65707 2.06188 2.66990 2.06637 2.82202 2.57207 2.07739 2.79965 2.06856 2.07685 2.08416 2.08412 2.00665 1.91014 2.23634 2.01529 2.03155 2.05133 2.14942 2.08243 2.05711 2.06699 2.15908 2.13093 2.10689 2.04537 2.07819 2.09210 2.11289 2.16610 2.02170 2.09538 2.12233 2.08059 2.08026 2.12509 1.93631 2.22179 2.16207 2.14727 1.97384 2.11257 2.09542 2.07520 2.10732 2.10659 2.06927 1.82891 1.92463 1.92452 1.94082 1.94074 1.90358 2.13811 1.93218 2.21290 0.00106 -3.14005 3.14133 1.05127 -1.05194 -0.00024 3.14124 -3.13472 0.00632 0.00290 -3.13924 -0.00214 3.13887 -3.13973 0.00128 3.14135 0.00073 0.00028 -3.14034 -3.14103 -0.00013 0.00001 3.14091 -0.00022 3.14043 3.14084 -0.00170 -3.13983 -0.00013 0.00233 -3.14116 0.01897 -3.12211 -3.12319 0.01891 -0.00036 3.14120 -3.14125 0.00031 3.14028 -0.00129 0.00043 -3.14114 0.00667 -3.13512 -3.13434 0.00705 3.14113 -0.00008 -0.00026 -3.14147 -3.14051 0.00096 0.00070 -3.14101 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00009 0.00007 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00013 -0.00006 -0.00014 -0.00013 -0.00013 0.00002 -0.00003 0.00004 0.00003 0.00002 0.00001 0.00005 -0.00006 0.00007 -0.00004 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00010 0.00003 -0.00006 0.00007 -0.00002 0.00005 -0.00005 0.00002 0.00006 0.00004 0.00004 0.00002 0.00005 0.00007 -0.00007 -0.00005 -0.00005 -0.00008 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00014 0.00012 0.00024 0.00022 0.00022 -0.00002 0.00003 -0.00007 -0.00005 -0.00005 -0.00003 -0.00005 0.00005 -0.00007 0.00003 0.00007 0.00006 0.00005 0.00004 0.00000 -0.00007 0.00002 -0.00005 -0.00005 -0.00004 0.00002 0.00003 0.00010 -0.00002 0.00003 -0.00010 0.00010 0.00008 0.00017 0.00015 -0.00009 -0.00008 -0.00002 -0.00001 -0.00002 -0.00003 0.00009 0.00009 0.00009 0.00010 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00012 -0.00011 -0.00001 0.00003 0.00000 -0.00002 -0.00010 0.00007 0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00006 0.00009 0.00009 0.00009 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00005 0.00002 0.00004 0.00000 -0.00005 0.00001 -0.00004 -0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00008 0.00013 0.00012 0.00017 -0.00003 -0.00005 0.00002 0.00001 0.00003 0.00004 0.00002 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 3.69054 2.65943 2.79844 2.36318 2.39874 2.64673 1.88142 2.37323 2.68239 2.64664 1.93382 2.67073 2.68636 2.68271 2.69368 2.83172 2.06834 2.65705 2.06188 2.66991 2.06637 2.82203 2.57207 2.07738 2.79966 2.06857 2.07685 2.08416 2.08413 2.00661 1.91015 2.23637 2.01528 2.03152 2.05133 2.14943 2.08242 2.05707 2.06700 2.15911 2.13097 2.10687 2.04535 2.07818 2.09211 2.11290 2.16622 2.02159 2.09537 2.12236 2.08059 2.08024 2.12499 1.93638 2.22182 2.16210 2.14727 1.97382 2.11255 2.09542 2.07522 2.10732 2.10660 2.06926 1.82890 1.92462 1.92452 1.94083 1.94074 1.90358 2.13812 1.93218 2.21288 0.00107 -3.14000 3.14143 1.05136 -1.05186 -0.00024 3.14125 -3.13475 0.00630 0.00287 -3.13926 -0.00214 3.13886 -3.13973 0.00127 3.14138 0.00078 0.00030 -3.14030 -3.14103 -0.00018 0.00002 3.14086 -0.00025 3.14039 3.14085 -0.00171 -3.13983 -0.00013 0.00229 -3.14119 0.01906 -3.12198 -3.12307 0.01908 -0.00039 3.14116 -3.14123 0.00032 3.14030 -0.00124 0.00045 -3.14110 0.00671 -3.13510 -3.13429 0.00708 3.14112 -0.00008 -0.00026 -3.14146 -3.14052 0.00096 0.00068 -3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.000445 0.000107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.850601e-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 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 13 15 16 16 17 17 18 18 18 12 14 18 14 15 19 29 19 8 15 23 10 11 10 12 14 20 13 21 13 22 16 17 24 19 25 26 27 28 1.9529 1.4073 1.4809 1.2505 1.2694 1.4006 0.9956 1.2559 1.4195 1.4005 1.0233 1.4133 1.4216 1.4196 1.4254 1.4985 1.0945 1.4061 1.0911 1.4128 1.0935 1.4934 1.3611 1.0993 1.4815 1.0946 1.099 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 19 8 8 15 7 7 10 10 10 12 8 8 9 8 8 13 1 1 9 11 11 12 2 2 3 4 4 7 15 15 17 16 16 19 2 2 2 26 26 27 5 5 6 2 5 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 18 18 18 19 19 19 18 29 15 23 23 10 11 11 12 14 14 9 20 20 13 21 21 9 13 13 12 22 22 3 9 9 7 16 16 17 24 24 19 25 25 26 27 28 27 28 28 6 17 17 114.9724 109.4428 128.1331 115.4675 116.399 117.5328 123.1528 119.3144 117.8635 118.4301 123.7064 122.0933 120.7157 117.191 119.0715 119.8686 121.0598 124.1085 115.8348 120.0566 121.6006 119.209 119.1903 121.7584 110.9425 127.299 123.8777 123.0297 113.0926 121.0413 120.0587 118.9 120.7407 120.699 118.5603 104.7886 110.273 110.2667 111.2006 111.1961 109.0671 122.5045 110.7057 126.7898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 14 14 14 29 29 15 15 23 23 8 8 23 23 7 7 11 11 7 7 10 10 12 12 14 14 10 10 14 14 10 10 12 12 8 8 21 21 1 1 9 9 4 4 7 7 15 15 24 24 16 16 25 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 14 14 18 18 18 19 19 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 3 9 26 27 28 6 17 10 11 10 11 4 16 4 16 9 20 9 20 13 21 13 21 8 20 8 20 1 13 1 13 2 3 2 3 12 22 12 22 11 22 11 22 17 24 17 24 19 25 19 25 5 6 5 0.061 -179.9118 179.9851 60.2336 -60.272 -0.0136 179.9798 -179.6063 0.3622 0.1663 -179.8653 -0.1225 179.8439 -179.8933 0.0732 179.986 0.0418 0.0163 -179.928 -179.9676 -0.0073 0.0003 179.9606 -0.0125 179.9336 179.9567 -0.0972 -179.8992 -0.0077 0.1334 -179.9751 1.0871 -178.8838 -178.9457 1.0835 -0.0206 179.9777 -179.9804 0.0179 179.9246 -0.0737 0.0245 -179.9738 0.3824 -179.6294 -179.5844 0.4039 179.9732 -0.0043 -0.0151 -179.9927 -179.9378 0.0553 0.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.0360999999998 AuxInfo=1/0/N:18,11,13,16,17,10,8,9,12,15,19,14,1,7,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:29BrOO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;;s8s9;s8;s1s9;s11s12;s2s3s9;s4s7;s15;s16;s2;s5s6s17;s10;s11;s13;s7;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.159795 0.000000 3.191156 2.264522 0.000000 6.954646 7.039137 7.593231 0.000000 11.827013 10.924834 11.838359 4.984171 0.000000 11.359136 9.728006 10.812893 5.167975 2.243158 0.000000 6.126391 5.091875 5.893673 2.306895 5.987554 5.237314 0.000000 4.696948 4.188468 4.749734 2.903919 7.291551 6.663263 1.430580 0.000000 2.872527 2.330984 2.442286 5.257720 9.683979 8.868064 3.710175 2.425402 0.000000 4.180870 2.846822 3.508017 4.296953 8.407945 7.493161 2.425175 1.411200 1.396682 0.000000 4.170690 4.922546 5.137976 2.787196 7.682860 7.441420 2.491046 1.407347 2.804239 2.442015 0.000000 1.900758 3.474149 3.132911 5.188575 9.975277 9.458969 4.225823 2.796298 1.400553 2.425123 2.420430 0.000000 2.861752 4.631625 4.473230 4.124664 9.064471 8.823513 3.753292 2.424311 2.426984 2.808126 1.394738 1.398224 0.000000 3.137380 1.379567 1.204231 6.680308 10.891672 9.867451 4.917413 3.790292 1.494174 2.493757 4.298118 2.514717 3.798609 0.000000 7.074950 6.462014 7.203621 1.215002 4.780356 4.446236 1.410822 2.526868 4.946041 3.762848 3.012768 5.204108 4.405593 6.248533 0.000000 8.473894 7.364241 8.275559 2.397219 3.583466 2.951112 2.433929 3.809564 6.143994 4.836161 4.492048 6.581557 5.877894 7.312583 1.499033 0.000000 9.523280 8.665850 9.535217 2.844213 2.332508 2.443117 3.667183 4.959230 7.353777 6.091916 5.410435 7.658454 6.802638 8.581989 2.455202 1.335209 0.000000 5.045674 1.453563 2.683177 8.463200 12.172257 10.831322 6.442470 5.614316 3.691436 4.243756 6.365173 4.750495 5.998650 2.407370 7.830687 8.636955 9.955703 0.000000 10.899168 9.701360 10.677742 4.327695 1.372054 1.208740 4.883332 6.257553 8.591624 7.267738 6.836660 9.014939 8.231397 9.725204 3.834706 2.451612 1.484203 10.908145 0.000000 5.023578 2.654708 3.670179 4.840225 8.414374 7.226969 2.652700 2.186475 2.151733 1.091123 3.438438 3.408172 3.899039 2.681961 4.063370 4.845954 6.166860 3.886727 7.178854 0.000000 5.022452 5.992177 6.219126 2.072366 7.055697 7.116521 2.750805 2.181152 3.902960 3.441111 1.098746 3.414167 2.161219 5.396779 2.715655 4.200187 4.889351 7.440639 6.364233 4.354316 0.000000 2.975084 5.561078 5.224759 4.549677 9.532402 9.515728 4.641352 3.413866 3.420333 3.902060 2.154873 2.167776 1.093937 4.680527 5.070242 6.568551 7.354518 6.874894 8.821150 4.992953 2.477315 0.000000 6.601494 4.883720 5.875201 3.201646 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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 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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81857 -18.81314 -18.77747 -18.77396 -18.76325 -14.06644 -10.05069 -10.04003 -10.03185 -9.97836 -9.97112 -9.95496 -9.94968 -9.94735 -9.94614 -9.93761 -9.93001 -9.92296 -1.04821 -1.04219 -1.00478 -0.96055 -0.96003 -0.88844 -0.82402 -0.77064 -0.75935 -0.73040 -0.69702 -0.67192 -0.64956 -0.60684 -0.59348 -0.56722 -0.53791 -0.52532 -0.50129 -0.49837 -0.46415 -0.45325 -0.44815 -0.43451 -0.42880 -0.42593 -0.42412 -0.41795 -0.41343 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-0.15572 -0.75041 0.94501 0.78201 -0.49026 0.35485 -0.00264 0.61773 -0.15706 0.00509 -0.06222 -0.03716 0.00878 0.06232 0.41496 0.10547 0.13101 0.09645 -0.11169 0.31123 -0.30811 0.19156 0.37990 0.07362 -0.08149 0.19867 0.01484 0.19458 0.07458 0.31159 -0.02115 -0.01241 0.00229 0.05355 0.00110 0.00515 0.03906 0.00741 -0.00324 0.00484 -0.01316 0.04718 -0.00122 -0.00523 -0.00363 0.00109 0.00299 -0.00455 0.00679 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|29 H 1S|2S 1.21343 0.79486 0.99662 1.31658 1.35832 0.21060 0.46265 0.53320 0.01185 0.02572 0.01981 1.13237 0.85931 0.95128 0.87670 1.17399 1.06393 1.19845 0.38208 0.23020 0.38837 1.13246 0.85918 0.97613 0.84126 1.09710 1.22451 1.08554 0.25292 0.40311 0.29617 1.13242 0.85926 0.97036 0.83780 1.32224 1.07024 1.02803 0.44065 0.19016 0.36859 1.13232 0.85942 0.95164 0.87938 0.99283 1.21212 1.25847 0.19825 0.42094 0.51523 1.13245 0.85923 0.97495 0.82771 1.30563 1.08056 1.02462 0.44993 0.19336 0.36300 1.15917 0.83107 0.82356 0.76981 0.96817 0.98580 1.15304 0.14257 0.18545 0.48516 1.17437 0.81406 0.76535 0.28787 0.82967 0.93907 0.81411 -0.10422 -0.23851 0.19504 1.17427 0.81385 0.75670 0.37771 0.91372 0.90886 0.81563 -0.19048 -0.28692 0.17578 1.17429 0.81396 0.74634 0.58532 0.91148 0.93993 0.79319 0.14770 0.22903 0.24493 1.17434 0.81403 0.75398 0.55742 0.95944 0.91609 0.75910 0.08913 0.09131 0.22155 1.17441 0.81385 0.73623 0.76627 0.81858 0.92088 0.83191 0.01823 0.13384 0.27977 1.17436 0.81400 0.75525 0.52389 0.91195 0.94984 0.76531 -0.08547 0.14991 0.21786 1.17450 0.81378 0.79992 0.26300 0.87848 0.82391 0.79412 0.11844 0.13041 0.11904 1.17447 0.81409 0.79349 0.19835 0.88381 0.87827 0.76029 0.07538 0.02416 0.14850 1.17442 0.81395 0.76139 0.55049 0.92744 0.94154 0.73914 0.04315 0.12572 0.23438 1.17441 0.81404 0.76323 0.52633 0.91227 0.95666 0.74188 0.00079 0.12074 0.20478 1.17433 0.81433 0.75456 0.66091 0.83543 0.82885 0.98574 0.11695 0.13349 0.19402 1.17456 0.81397 0.80934 0.19441 0.86778 0.87189 0.74392 0.11499 0.08717 0.16184 0.51410 0.22971 0.49914 0.18189 0.51176 0.23438 0.49550 0.19219 0.51062 0.24074 0.49977 0.21052 0.51489 0.25126 0.51296 0.24077 0.51348 0.24537 0.46892 0.14675 -1.4883 3.0888 -1.0099 3.5742 -114.5356 -113.2397 -122.8292 9.1528 -8.2630 -0.9465 2.3326 3.6285 -5.9610 9.1528 -8.2630 -0.9465 -324.2905 56.2053 4.7050 37.5984 54.8521 -49.7195 -60.8787 20.2570 -3.5120 -4.5459 -9230.0802 -1630.1031 -214.8089 435.4678 -246.5006 419.3903 -7.2193 10.0934 -4.0829 -2179.8027 -1950.5333 -324.7413 -78.2252 -12.7756 87.1027 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 0 318.0360999999998 AuxInfo=1/0/N:18,11,13,16,17,10,8,9,12,15,19,14,1,7,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:29BrOO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;;s8s9;s8;s1s9;s11s12;s2s3s9;s4s7;s15;s16;s2;s5s6s17;s10;s11;s13;s7;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773364 0.000000 3.055176 2.323134 0.000000 7.100191 7.013080 7.868764 0.000000 12.008555 10.588762 12.131585 5.068354 0.000000 11.381456 9.113240 10.941361 5.196680 2.330079 0.000000 6.205170 4.846188 6.112530 2.356852 6.037289 5.176304 0.000000 4.785975 4.087895 4.929709 2.985274 7.361531 6.595566 1.419462 0.000000 2.994644 2.394448 2.465810 5.403051 9.781673 8.786000 3.745882 2.478842 0.000000 4.287963 2.678250 3.691697 4.378234 8.443623 7.372899 2.422184 1.413299 1.419614 0.000000 4.211646 4.999903 5.241952 2.894638 7.831040 7.452824 2.498544 1.421560 2.863775 2.446539 0.000000 1.952947 3.748090 3.053315 5.332482 10.121962 9.431144 4.255292 2.837391 1.425422 2.436926 2.460695 0.000000 2.866174 4.844521 4.458434 4.250673 9.232905 8.830735 3.760815 2.437266 2.458723 2.796721 1.406058 1.412848 0.000000 3.372516 1.407311 1.250532 6.805380 10.917513 9.693080 4.924505 3.826535 1.498453 2.507219 4.360945 2.578333 3.858351 0.000000 7.171418 6.246265 7.428251 1.269359 4.852093 4.426009 1.400543 2.536052 5.003580 3.764945 3.062986 5.270929 4.464210 6.270787 0.000000 8.550652 6.994793 8.486509 2.430606 3.645846 2.933932 2.415009 3.794281 6.156954 4.801337 4.528985 6.617555 5.918340 7.271996 1.493350 0.000000 9.654151 8.352275 9.791498 2.888903 2.371470 2.449602 3.681960 4.990432 7.419630 6.099818 5.504263 7.756405 6.910201 8.590739 2.485730 1.361083 0.000000 5.652120 1.480882 2.705156 8.472470 11.834878 10.208618 6.259166 5.565585 3.756751 4.158089 6.465153 5.001186 6.211284 2.435824 7.658056 8.302232 9.663119 0.000000 11.006217 9.272173 10.907032 4.369605 1.400603 1.255856 4.883183 6.264908 8.615972 7.241322 6.913464 9.081466 8.317393 9.676945 3.854857 2.471609 1.481509 10.484875 0.000000 5.145906 2.223252 3.905730 4.905629 8.397623 7.051380 2.647647 2.185322 2.152517 1.094524 3.445969 3.417124 3.891032 2.655555 4.046257 4.781998 6.135977 3.611858 7.106597 0.000000 5.041364 6.053469 6.320752 2.179645 7.246128 7.180674 2.751891 2.180880 3.954872 3.435828 1.091101 3.451310 2.179573 5.451858 2.777332 4.262550 5.014792 7.526632 6.480364 4.351304 0.000000 2.910220 5.837577 5.152242 4.682300 9.747895 9.566894 4.653253 3.427158 3.444551 3.890191 2.161776 2.167667 1.093476 4.741689 5.144170 6.633226 7.494996 7.150607 8.946209 4.984463 2.502685 0.000000 6.694520 4.513175 6.122956 3.233002 6.087055 4.844223 1.023335 2.076369 3.952738 2.534294 3.379716 4.753514 4.513631 4.883122 2.069593 2.483678 3.843797 5.824837 4.804350 2.310638 3.756829 5.486261 0.000000 8.799493 6.616781 8.344173 3.398222 4.029366 2.621563 2.615096 4.026384 6.164496 4.751754 5.029612 6.846552 6.355992 7.100047 2.254579 1.099305 2.123025 7.817301 2.667818 4.482123 4.973662 7.187099 2.227682 0.000000 9.664753 8.901765 10.136676 2.597693 2.524246 3.386814 4.079611 5.223038 7.700802 6.475122 5.454083 7.840052 6.834621 8.981588 2.711163 2.138231 1.094636 10.274912 2.223449 6.681426 4.772194 7.272392 4.477776 3.103581 0.000000 6.643114 2.057113 3.773376 8.654937 11.581729 9.801794 6.346198 5.885546 4.450991 4.535397 6.953727 5.796098 6.895456 3.319117 7.717158 8.169686 9.518300 1.099021 10.202038 3.757882 7.970293 7.894637 5.751201 7.555545 10.226387 0.000000 5.650800 2.131007 2.685757 8.981582 12.453301 10.856718 6.826104 6.058138 4.105078 4.664619 6.859324 5.224716 6.490166 2.724886 8.217604 8.909829 10.265999 1.102889 11.113298 4.224755 7.928686 7.369323 6.443263 8.454753 10.849759 1.816833 0.000000 5.632592 2.130912 2.685440 8.989326 12.467439 10.879178 6.841091 6.067532 4.106078 4.675070 6.862059 5.218270 6.486115 2.725062 8.230407 8.927039 10.280357 1.102868 11.130779 4.242587 7.931653 7.361668 6.463521 8.477699 10.859637 1.816767 1.796490 0.000000 12.891180 11.229718 12.875734 6.024798 0.995605 2.409864 6.829876 8.191401 10.571547 9.205171 8.740296 10.985155 10.145608 11.646710 5.719944 4.415278 3.239244 12.418348 1.970087 9.073688 8.196508 10.694563 6.773862 4.614171 3.510648 12.091600 13.048659 13.064565 0.000000 0.5879388 0.0945158 0.0814696 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 45865 LenC2= 7274 LenP2D= 23473. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.98D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -906.030223602874 -905.836259923760 0.193963679114 -906.276066672477 -0.439806748717 -906.347333669542 -0.071266997065 -906.417543976153 -0.070210306611 -906.421907306131 -0.004363329978 -906.422750503155 -0.000843197024 -906.422885145415 -0.000134642260 -906.422894702284 -0.000009556868 -906.422896769878 -0.000002067594 -906.422896898421 -0.000000128543 -906.422896916742 -0.000000018320 -906.422896922613 -0.000000005872 -906.422896923050 -0.000000000437 -906.422896923185 -0.000000000135 -906.422896923206 -0.000000000021 -906.422896923 16 8.944772430880e+02 -4.624248859959e+03 1.568979330215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.85527447e-01 1.21520956e+00 -3.97316353e-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 35 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018215992 -0.012088830 -0.002210136 -0.015529582 0.001553914 -0.012978813 0.050662134 -0.008732518 0.048203087 -0.009360584 -0.072931292 -0.007880550 -0.023553740 -0.023529729 -0.002398316 0.006963848 0.072732623 0.006739134 0.004377741 -0.003791518 -0.000442542 -0.015097364 0.013790617 0.001696260 0.009905767 0.005515407 0.003482559 -0.005500803 -0.000974718 -0.001419859 -0.011657280 -0.013567673 -0.001762897 -0.005225748 -0.002776428 0.002990339 0.003094235 -0.008307556 -0.001343079 -0.045711166 0.004620050 -0.035144051 0.008122312 0.071185516 0.007688719 0.028912052 0.005302818 0.000855994 -0.025524544 -0.007645822 -0.001071813 -0.000649181 0.005733485 -0.004644120 0.004689184 -0.050747491 -0.004609989 -0.000562471 0.002651714 0.000051356 0.004387107 0.005316112 0.000748686 0.000510894 0.000446274 -0.000241726 -0.002520400 -0.001264983 -0.000145988 -0.003521451 0.002352701 0.000247528 0.004572224 0.004125212 0.000445808 0.004399466 0.005229175 -0.000873776 0.006137780 0.000784266 -0.000184772 0.003531709 0.004382433 0.004074064 0.005931870 0.000636243 0.000128894 0.072931292 0.019173020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.443197893404 -906.443212609683 -0.000014716280 -906.443212617992 -0.000000008309 -906.443212652046 -0.000000034055 -906.443212718250 -0.000000066203 -906.443212720428 -0.000000002179 -906.443212720468 -0.000000000040 -906.443212720497 -0.000000000029 -906.443212720 8 8.934825510553e+02 -4.597585718653e+03 1.556271775474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 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 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826868 -18.818023 -18.781978 -18.771747 -18.763174 -14.075135 -10.056133 -10.043783 -10.035561 -9.984426 -9.982110 -9.959992 -9.958533 -9.955727 -9.950918 -9.940959 -9.936368 -9.932595 -1.031232 -1.019220 -0.977402 -0.951165 -0.941365 -0.893952 -0.817868 -0.766450 -0.754586 -0.729003 -0.700130 -0.667112 -0.650640 -0.609880 -0.594052 -0.569209 -0.536789 -0.528150 -0.500053 -0.498583 -0.463350 -0.448805 -0.441472 -0.434790 -0.433036 -0.424731 -0.418178 -0.417013 -0.408910 -0.402469 -0.393992 -0.386657 -0.380665 -0.368555 -0.352302 -0.352176 -0.349033 -0.344111 -0.317613 -0.316126 -0.293036 -0.274235 -0.269937 -0.265642 -0.262565 -0.257419 -0.252161 -0.233841 -0.226588 -0.217473 -0.136600 -0.102690 -0.064736 -0.052375 -0.032585 -0.005139 0.023373 0.025239 0.027569 0.031632 0.046065 0.053593 0.059013 0.087543 0.088234 0.101676 0.103049 0.113141 0.130366 0.138032 0.150309 0.152783 0.162856 0.164082 0.169393 0.182898 0.186424 0.195449 0.207941 0.213868 0.217958 0.230289 0.236837 0.247911 0.250398 0.254203 0.256590 0.270910 0.278233 0.280881 0.290321 0.298895 0.304050 0.311647 0.323407 0.328355 0.329929 0.339040 0.339827 0.345648 0.353210 0.363364 0.376337 0.379152 0.379502 0.381943 0.394445 0.402493 0.415153 0.416631 0.424187 0.438222 0.451011 0.452697 0.459916 0.464765 0.480094 0.486673 0.494284 0.503230 0.537193 0.547682 0.560332 0.576196 0.581887 0.594313 0.604460 0.614433 0.628924 0.656022 0.694955 0.701158 0.710647 0.728012 0.731441 0.739180 0.753520 0.756137 0.761158 0.774367 0.795173 0.813618 0.814894 0.821482 0.836228 0.860029 0.881454 0.894669 0.911437 0.932037 0.947374 0.973961 0.992229 1.010846 1.021044 1.036462 1.048950 1.056836 1.068619 1.100457 1.130872 1.156875 1.213771 1.261579 1.277786 1.310165 1.351452 1.376064 1.452974 1.546866 1.670154 1.682546 1.707985 1.736306 8.041705 22.240503 22.295811 22.423862 22.487329 22.496203 22.527874 22.546085 22.576668 22.650266 22.681975 22.684124 22.757992 31.475182 41.437167 41.498722 41.515583 41.537180 41.551715 29.116088 29.116196 29.117355 29.116520 29.117272 22.044450 15.957753 15.956081 15.957732 15.956145 15.956763 15.958564 15.953940 15.953888 15.954389 15.952820 15.954179 15.953950 2.511699 2.484185 2.430765 2.848322 2.820226 2.121245 1.460625 1.369991 1.259643 1.640085 1.502744 1.659225 1.733122 1.567723 1.727442 1.583457 1.697283 1.729071 1.342628 1.526126 1.688479 1.312492 1.516389 1.296612 2.214158 1.890026 1.361887 1.559366 1.458116 1.903520 1.734351 1.474158 1.167095 2.043882 1.369591 1.496736 2.076859 1.431484 2.129842 1.264187 2.285405 1.579134 2.060342 1.287979 1.460876 1.326088 2.422092 2.386207 2.013426 1.420809 1.818706 1.802729 1.644549 1.469451 2.136308 2.079558 1.249305 1.991645 1.587545 2.033692 0.418195 0.247029 0.366903 1.842261 1.443829 1.735426 1.309537 1.762892 1.923121 2.485903 1.524649 1.953611 1.570166 1.082293 1.711731 1.845997 1.606837 1.551149 1.596912 1.530665 1.210855 1.695415 1.228911 1.780076 1.449064 1.234074 1.780902 1.360073 1.285856 1.412614 1.583984 1.288135 2.251710 1.998876 1.728742 1.492948 2.068089 1.786825 1.442034 2.166242 1.427467 1.719331 2.170449 1.450105 1.885576 1.765246 2.202313 1.770523 1.994967 1.464791 2.472134 2.369654 1.535623 1.863124 1.964961 1.040510 3.292662 1.529015 2.334206 2.052850 2.060762 3.158580 2.636934 2.118599 2.417938 3.292846 2.080591 2.447383 2.656595 2.043806 2.328618 2.705249 2.729601 2.594357 2.396522 2.350101 2.635182 2.737746 2.668607 2.777898 2.631010 2.920708 2.694714 2.674518 2.811824 2.884600 2.867656 2.622545 2.722901 2.836485 2.902179 2.868543 2.623910 2.957158 2.733691 2.506403 2.775180 2.773765 2.866651 2.880141 2.829925 2.949178 3.007200 2.758219 2.790466 2.822679 2.873795 3.608978 3.405827 4.849585 5.107970 5.090770 5.137931 5.386663 3.535239 57.406699 57.410689 57.404204 57.408031 57.390913 57.385245 57.402343 57.395702 57.391698 57.394723 57.397419 57.381507 80.072071 105.854837 105.847964 105.842611 105.844244 105.839805 8.934825510553D+02 PT3659.400S 2018-01-29T00:57:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O O O O N C C C C C C C C C C C C H H H H H H H H H H 0.056356 -0.256672 -0.168374 -0.219742 -0.420586 -0.211437 -0.503810 0.523189 0.540868 -0.586168 -0.336393 -0.493986 -0.176906 0.084410 0.249195 -0.311621 -0.215121 -0.498620 0.160129 0.256190 0.318976 0.253864 0.312310 0.248642 0.289712 0.233850 0.246265 0.241153 0.384327 0.00000 -14.07514 -10.05613 -10.04378 -10.03556 -9.98443 -9.98211 -9.95999 -9.95853 -9.95573 -9.95092 -9.94096 -9.93637 -9.93260 -1.03123 -1.01922 -0.97740 -0.95116 -0.94136 -0.89395 -0.81787 -0.76645 -0.75459 -0.72900 -0.70013 -0.66711 -0.65064 -0.60988 -0.59405 -0.56921 -0.53679 -0.52815 -0.50005 -0.49858 -0.46335 -0.44880 -0.44147 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0.83623 0.86003 0.88145 0.89467 0.91144 0.93204 0.94737 0.97396 0.99223 1.01085 1.02104 1.03646 1.04895 1.05684 1.06862 1.10046 1.13087 1.15688 1.21377 1.26158 1.27779 1.31016 1.35145 1.37606 1.45297 1.54687 1.67015 1.68255 1.70799 1.73631 8.04170 22.24050 22.29581 22.42386 22.48733 22.49620 22.52787 22.54609 22.57667 22.65027 22.68197 22.68412 22.75799 31.47518 41.43717 41.49872 41.51558 41.53718 41.55171 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 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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82687 -18.81802 -18.78198 -18.77175 -18.76317 -14.07514 -10.05613 -10.04378 -10.03556 -9.98443 -9.98211 -9.95999 -9.95853 -9.95573 -9.95092 -9.94096 -9.93637 -9.93260 -1.03123 -1.01922 -0.97740 -0.95116 -0.94136 -0.89395 -0.81787 -0.76645 -0.75459 -0.72900 -0.70013 -0.66711 -0.65064 -0.60988 -0.59405 -0.56921 -0.53679 -0.52815 -0.50005 -0.49858 -0.46335 -0.44880 -0.44147 -0.43479 -0.43304 -0.42473 -0.41818 -0.41701 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0.25869 -0.03149 -0.52822 -0.01090 0.26416 -0.28491 -0.66786 -0.00988 0.02850 -0.73486 -0.42743 1.02066 0.69887 -0.46500 0.19069 -0.89026 -0.12570 -0.13122 0.06284 -0.22183 0.00483 -0.34573 0.18600 0.27781 0.08227 -0.13241 0.08396 0.01053 -0.37949 -0.18065 0.36684 0.20022 0.07725 -0.07313 0.18176 0.02275 0.22164 0.29683 0.02941 -0.02452 -0.01445 0.00112 0.05420 0.00527 0.00302 -0.04057 0.01153 0.00374 -0.00335 0.04709 -0.00285 -0.00088 -0.00500 -0.00785 0.00030 0.00083 0.00772 0.00054 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|29 H 1S|2S 1.21558 0.78853 1.02452 1.28035 1.34630 0.24101 0.43807 0.53992 0.01119 0.02714 0.02063 1.13239 0.85931 0.94896 0.89559 1.17157 0.98106 1.26345 0.39406 0.17664 0.48132 1.13255 0.85910 0.97840 0.86282 1.05941 1.30259 1.00821 0.20362 0.43499 0.37532 1.13252 0.85918 0.97408 0.86290 1.31564 1.03397 1.02612 0.45120 0.21548 0.38347 1.13238 0.85935 0.95626 0.89217 0.99079 1.18917 1.25973 0.20862 0.41153 0.51514 1.13255 0.85915 0.97832 0.85301 1.30295 1.04667 1.02059 0.46622 0.20754 0.37657 1.15916 0.83108 0.82500 0.76071 0.97340 0.99051 1.15014 0.12511 0.18577 0.47794 1.17436 0.81407 0.76403 0.29390 0.83334 0.93692 0.81182 -0.11191 -0.25286 0.20047 1.17432 0.81389 0.75108 0.46079 0.90297 0.89696 0.81410 -0.19533 -0.21160 0.21009 1.17432 0.81393 0.74514 0.62050 0.90524 0.95107 0.77171 0.14130 0.21031 0.23903 1.17437 0.81403 0.75668 0.56431 0.95703 0.91466 0.74556 0.09732 0.10235 0.22155 1.17451 0.81388 0.73854 0.76780 0.80824 0.90733 0.80645 0.03425 0.09481 0.26662 1.17439 0.81402 0.75658 0.52572 0.90382 0.95052 0.76028 -0.11235 0.14689 0.22359 1.17459 0.81382 0.79982 0.25570 0.88893 0.82138 0.74145 0.07461 0.08288 0.17684 1.17452 0.81413 0.79194 0.21614 0.87053 0.87228 0.75387 0.09037 0.01367 0.16191 1.17445 0.81398 0.76235 0.55585 0.92391 0.93737 0.73114 0.04172 0.12301 0.23653 1.17443 0.81406 0.76478 0.52550 0.90913 0.95500 0.73495 -0.00123 0.12374 0.20725 1.17437 0.81432 0.75218 0.66962 0.84435 0.80213 0.98070 0.12457 0.12753 0.20539 1.17465 0.81400 0.80869 0.22926 0.84122 0.87027 0.72959 0.10607 0.07996 0.17481 0.50887 0.20921 0.50258 0.17626 0.51116 0.23295 0.49541 0.18658 0.50831 0.24367 0.50245 0.20563 0.51306 0.25571 0.50939 0.24441 0.50938 0.24424 0.47220 0.14323 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 Br O O O O O N C C C C C C C C C C C C H H H H H H H H H H 0.066768 -0.304347 -0.216997 -0.254543 -0.415137 -0.243561 -0.478813 0.535852 0.382741 -0.572546 -0.347860 -0.412413 -0.143463 0.169972 0.240652 -0.300305 -0.207609 -0.495154 0.171480 0.281919 0.321158 0.255889 0.318007 0.248017 0.291915 0.231224 0.246201 0.246386 0.384567 0.00000 -6.89138100e-01 1.34703991e+00 -7.31064124e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7516 3.4238 -0.1858 3.8504 -122.9972 -113.1824 -120.2927 8.2975 -0.3204 -0.6463 -4.1731 5.6417 -1.4686 8.2975 -0.3204 -0.6463 -393.6016 78.6209 15.5658 43.2796 86.8387 5.4753 -48.9353 28.7278 4.8780 -7.1216 -9737.4049 -1935.0678 -142.0687 404.2610 24.9232 614.2749 42.7014 14.9113 56.1197 -2137.8947 -1851.8448 -381.0928 16.8912 -11.0904 151.7374 0 -906.4432127 9.038E-9 8.619E-6 -3.1026002,4.194459,-1.0918588,6.1689696,-0.2381753,-0.480532 C01 [X(C12H10Br1N1O5)] -0.6891381 1.3470399 -0.0731064 @ -0.000011400 -0.000026011 0.000002999 0.000028286 0.000010633 -0.000009205 0.000020878 0.000026015 -0.000004152 -0.000004625 0.000006455 0.000001844 0.000010604 0.000011290 -0.000001483 0.000004197 0.000013865 -0.000003420 0.000004727 -0.000003993 0.000000512 0.000001496 0.000013155 0.000001543 -0.000003369 -0.000001202 -0.000002577 -0.000023373 -0.000009733 -0.000000296 0.000003739 -0.000006266 0.000000308 0.000012983 0.000003119 0.000006677 -0.000006706 -0.000004352 0.000000506 -0.000027100 0.000001873 0.000007793 0.000001370 -0.000006872 -0.000000273 -0.000004677 0.000006587 -0.000000953 0.000007536 0.000002199 -0.000000322 0.000000715 -0.000008006 -0.000002733 -0.000016553 -0.000015867 0.000002103 -0.000000429 -0.000008773 0.000000218 -0.000000319 0.000000169 0.000003737 -0.000000173 -0.000000025 0.000004135 -0.000002130 0.000000595 -0.000000589 0.000002029 0.000000720 -0.000001325 -0.000001264 0.000001386 0.000001413 0.000001135 -0.000002073 -0.000002118 -0.000001149 -0.000004768 -0.000004098 0.000003139 -0.000001911 0.000000730 0.000000432 0.000001788 -0.000000973 318.0360999999998 AuxInfo=1/0/N:18,11,13,16,17,10,8,9,12,15,19,14,1,7,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:29BrOO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;;s8s9;s8;s1s9;s11s12;s2s3s9;s4s7;s15;s16;s2;s5s6s17;s10;s11;s13;s7;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000247051 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H10BrNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.0360999999998 0 1 AuxInfo=1/0/N:18,11,13,16,17,10,8,9,12,15,19,14,1,7,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:29BrOO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;;s8s9;s8;s1s9;s11s12;s2s3s9;s4s7;s15;s16;s2;s5s6s17;s10;s11;s13;s7;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8642.inp" -scrdir="/scratch/" chk=000247051-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 000247051 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 79 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000159 0.000045 0.042504 0.013517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.037865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.3882133427 211 491 211 68 68 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 29 29 29 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 0 318.0360999999998 AuxInfo=1/0/N:18,11,13,16,17,10,8,9,12,15,19,14,1,7,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:29BrOO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;;s8s9;s8;s1s9;s11s12;s2s3s9;s4s7;s15;s16;s2;s5s6s17;s10;s11;s13;s7;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773364 0.000000 3.055176 2.323134 0.000000 7.100191 7.013080 7.868764 0.000000 12.008555 10.588762 12.131585 5.068354 0.000000 11.381456 9.113240 10.941360 5.196680 2.330080 0.000000 6.205171 4.846188 6.112531 2.356852 6.037289 5.176304 0.000000 4.785975 4.087896 4.929709 2.985274 7.361531 6.595566 1.419462 0.000000 2.994644 2.394448 2.465810 5.403051 9.781673 8.786000 3.745882 2.478842 0.000000 4.287963 2.678250 3.691697 4.378235 8.443623 7.372899 2.422185 1.413300 1.419614 0.000000 4.211646 4.999903 5.241952 2.894638 7.831039 7.452823 2.498544 1.421559 2.863775 2.446539 0.000000 1.952947 3.748090 3.053315 5.332482 10.121961 9.431143 4.255292 2.837391 1.425422 2.436926 2.460695 0.000000 2.866174 4.844521 4.458434 4.250673 9.232905 8.830735 3.760815 2.437266 2.458723 2.796720 1.406059 1.412848 0.000000 3.372516 1.407312 1.250533 6.805379 10.917513 9.693079 4.924504 3.826534 1.498452 2.507218 4.360944 2.578332 3.858351 0.000000 7.171418 6.246265 7.428251 1.269358 4.852093 4.426009 1.400543 2.536052 5.003580 3.764945 3.062986 5.270929 4.464210 6.270787 0.000000 8.550652 6.994794 8.486510 2.430606 3.645846 2.933931 2.415009 3.794281 6.156955 4.801338 4.528985 6.617555 5.918340 7.271996 1.493351 0.000000 9.654151 8.352276 9.791498 2.888903 2.371470 2.449603 3.681960 4.990432 7.419630 6.099819 5.504263 7.756405 6.910201 8.590739 2.485730 1.361082 0.000000 5.652120 1.480881 2.705156 8.472470 11.834878 10.208617 6.259166 5.565585 3.756750 4.158088 6.465153 5.001185 6.211284 2.435824 7.658055 8.302232 9.663119 0.000000 11.006217 9.272173 10.907032 4.369604 1.400603 1.255856 4.883183 6.264908 8.615972 7.241322 6.913464 9.081465 8.317393 9.676944 3.854857 2.471608 1.481509 10.484874 0.000000 5.145906 2.223252 3.905730 4.905628 8.397622 7.051380 2.647647 2.185322 2.152517 1.094524 3.445968 3.417124 3.891031 2.655555 4.046256 4.781998 6.135977 3.611858 7.106597 0.000000 5.041364 6.053469 6.320751 2.179645 7.246127 7.180674 2.751890 2.180879 3.954871 3.435828 1.091101 3.451310 2.179573 5.451857 2.777331 4.262550 5.014792 7.526631 6.480364 4.351303 0.000000 2.910220 5.837577 5.152241 4.682300 9.747895 9.566894 4.653254 3.427158 3.444551 3.890191 2.161776 2.167667 1.093476 4.741689 5.144170 6.633226 7.494996 7.150607 8.946209 4.984463 2.502685 0.000000 6.694520 4.513176 6.122957 3.233002 6.087054 4.844222 1.023335 2.076369 3.952738 2.534295 3.379716 4.753514 4.513631 4.883121 2.069593 2.483678 3.843796 5.824837 4.804350 2.310638 3.756828 5.486261 0.000000 8.799494 6.616782 8.344173 3.398221 4.029366 2.621562 2.615096 4.026384 6.164496 4.751755 5.029612 6.846552 6.355992 7.100047 2.254579 1.099304 2.123024 7.817302 2.667817 4.482123 4.973661 7.187100 2.227682 0.000000 9.664753 8.901764 10.136675 2.597693 2.524246 3.386814 4.079610 5.223037 7.700801 6.475121 5.454082 7.840052 6.834621 8.981587 2.711162 2.138231 1.094635 10.274911 2.223449 6.681425 4.772194 7.272392 4.477775 3.103580 0.000000 6.643113 2.057113 3.773376 8.654936 11.581728 9.801793 6.346198 5.885547 4.450990 4.535397 6.953726 5.796097 6.895456 3.319117 7.717157 8.169686 9.518300 1.099021 10.202038 3.757882 7.970293 7.894637 5.751201 7.555545 10.226386 0.000000 5.650800 2.131007 2.685757 8.981582 12.453300 10.856717 6.826104 6.058138 4.105078 4.664619 6.859324 5.224716 6.490166 2.724886 8.217604 8.909830 10.265999 1.102888 11.113298 4.224755 7.928686 7.369323 6.443263 8.454753 10.849759 1.816833 0.000000 5.632593 2.130913 2.685441 8.989326 12.467439 10.879178 6.841092 6.067533 4.106078 4.675070 6.862059 5.218270 6.486115 2.725063 8.230407 8.927040 10.280357 1.102868 11.130780 4.242588 7.931653 7.361668 6.463522 8.477700 10.859637 1.816767 1.796489 0.000000 12.891179 11.229718 12.875734 6.024797 0.995605 2.409864 6.829875 8.191401 10.571546 9.205171 8.740295 10.985154 10.145608 11.646710 5.719944 4.415277 3.239244 12.418348 1.970087 9.073687 8.196508 10.694563 6.773861 4.614170 3.510648 12.091600 13.048659 13.064565 0.000000 C12H10BrNO5 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 0 318.0360999999998 AuxInfo=1/0/N:18,11,13,16,17,10,8,9,12,15,19,14,1,7,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:29BrOO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;;s8s9;s8;s1s9;s11s12;s2s3s9;s4s7;s15;s16;s2;s5s6s17;s10;s11;s13;s7;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5879388 0.0945158 0.0814696 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= 45865 LenC2= 7274 LenP2D= 23473. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.98D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -906.049561217989 -906.134145187838 -0.084583969849 -906.210894269728 -0.076749081891 -905.580138684090 0.630755585638 -906.400206968517 -0.820068284427 -906.437109931816 -0.036902963298 -906.442345109472 -0.005235177657 -906.443199754237 -0.000854644764 -906.443254439599 -0.000054685363 -906.443263004335 -0.000008564735 -906.443264813331 -0.000001808997 -906.443264921767 -0.000000108436 -906.443264960207 -0.000000038439 -906.443264964937 -0.000000004731 -906.443264965680 -0.000000000743 -906.443264965849 -0.000000000169 -906.443264965875 -0.000000000025 -906.443264966 17 8.934822707405e+02 -4.597585117657e+03 1.556271368608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049166. IVT= 155047 IEndB= 155047 NGot= 939524096 MDV= 689238889 LenX= 689238889 LenY= 689193927 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523591 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254903061. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 1.13D+03 2.43D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 3.08D+02 4.34D+00. 87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 1.91D+00 2.63D-01. 87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 2.42D-03 4.67D-03. 78 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 4.34D-07 7.37D-05. 20 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 3.85D-11 6.22D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 4.67D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 449 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.700 -0.459 185.002 -0.224 -0.271 69.188 651.758 9.869 383.116 -1.066 -1.054 101.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1706.600S 2018-01-29T01:04:37.000+01:00 -18.82687 -18.81804 -18.78198 -18.77175 -18.76318 -14.07513 -10.05614 -10.04379 -10.03556 -9.98444 -9.98211 -9.96000 -9.95855 -9.95574 -9.95093 -9.94097 -9.93638 -9.93262 -1.03123 -1.01923 -0.97740 -0.95117 -0.94137 -0.89395 -0.81788 -0.76645 -0.75459 -0.72901 -0.70013 -0.66712 -0.65064 -0.60988 -0.59406 -0.56921 -0.53679 -0.52815 -0.50006 -0.49859 -0.46335 -0.44881 -0.44148 -0.43480 -0.43304 -0.42473 -0.41818 -0.41702 -0.40891 -0.40247 -0.39399 -0.38666 -0.38067 -0.36856 -0.35231 -0.35217 -0.34903 -0.34412 -0.31762 -0.31612 -0.29304 -0.27424 -0.26994 -0.26563 -0.26257 -0.25742 -0.25216 -0.23385 -0.22659 -0.21747 -0.13660 -0.10270 -0.06474 -0.05239 -0.03259 -0.00514 0.02337 0.02523 0.02757 0.03163 0.04606 0.05359 0.05899 0.08754 0.08823 0.10167 0.10302 0.11312 0.13037 0.13803 0.15029 0.15278 0.16286 0.16408 0.16938 0.18289 0.18643 0.19545 0.20795 0.21386 0.21795 0.23029 0.23678 0.24791 0.25038 0.25413 0.25658 0.27087 0.27822 0.28087 0.29028 0.29886 0.30406 0.31162 0.32342 0.32835 0.32994 0.33903 0.33980 0.34566 0.35319 0.36334 0.37632 0.37915 0.37950 0.38194 0.39434 0.40246 0.41509 0.41662 0.42418 0.43818 0.45103 0.45266 0.45992 0.46476 0.48008 0.48666 0.49425 0.50319 0.53716 0.54767 0.56032 0.57619 0.58188 0.59431 0.60446 0.61444 0.62893 0.65607 0.69498 0.70114 0.71065 0.72800 0.73143 0.73919 0.75352 0.75613 0.76116 0.77436 0.79517 0.81360 0.81488 0.82146 0.83620 0.86002 0.88145 0.89464 0.91142 0.93203 0.94738 0.97394 0.99223 1.01085 1.02094 1.03646 1.04895 1.05682 1.06862 1.10049 1.13084 1.15689 1.21377 1.26157 1.27775 1.31015 1.35144 1.37603 1.45297 1.54687 1.67016 1.68255 1.70799 1.73630 8.04172 22.24049 22.29580 22.42386 22.48732 22.49619 22.52787 22.54607 22.57666 22.65025 22.68197 22.68411 22.75798 31.47519 41.43717 41.49871 41.51559 41.53717 41.55171 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 Br O O O O O N C C C C C C C C C C C C H H H H H H H H H H 0.066732 -0.304369 -0.217037 -0.254483 -0.415132 -0.243529 -0.478726 0.535617 0.382184 -0.572500 -0.347846 -0.411846 -0.143454 0.170066 0.240497 -0.300320 -0.207617 -0.495076 0.171439 0.281959 0.321227 0.255915 0.317993 0.248052 0.291923 0.231200 0.246191 0.246366 0.384573 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 O N C C C C C C C C C C C C 0.066732 -0.304369 -0.217037 -0.254483 -0.030558 -0.243529 -0.160733 0.535617 0.382184 -0.290541 -0.026619 -0.411846 0.112461 0.170066 0.240497 -0.052268 0.084306 0.228682 0.171439 0.00000 -8.64631021e-01 1.24371888e+00 8.65391333e-03 3.75700239e+02 -4.58594509e-01 1.85002270e+02 -2.24324516e-01 -2.70815722e-01 6.91879463e+01 -4.5093 -0.0006 -0.0005 -0.0004 3.4503 3.6192 11.7511 25.2026 36.1920 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 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 7.6798 25.1836 36.1405 45.4353 66.3148 90.4354 95.1682 111.0999 124.0079 130.6324 158.3346 181.2789 185.2934 217.7206 226.5034 259.3567 291.7340 314.4672 344.8277 350.6623 398.1468 437.7921 471.9047 517.3280 547.8514 574.4238 579.9305 634.8617 650.6346 652.8432 655.0652 697.8697 730.9023 731.0373 752.3797 784.9715 856.3012 863.2981 911.2644 920.3760 925.1523 948.3330 983.1621 997.1276 998.3306 1004.3765 1059.5303 1068.7015 1115.0937 1144.8933 1147.7681 1151.7212 1211.0071 1220.8781 1253.3463 1289.5011 1310.1955 1329.0299 1358.5901 1387.3159 1424.3856 1450.5058 1463.9712 1464.7169 1499.6853 1572.9227 1600.9726 1602.9279 1631.0254 1639.6772 1661.4735 3005.8766 3108.2508 3110.2690 3148.8341 3154.5837 3167.6845 3170.5554 3196.9529 3523.2388 3523.4382 6.7726 10.4730 8.1729 7.7766 7.9961 1.5039 2.2541 5.6990 3.9451 10.8778 4.0861 11.5489 3.3702 7.3460 4.5020 6.8426 9.2594 8.5310 4.7317 6.4286 6.6848 3.3671 5.0567 6.1424 3.5130 1.6668 5.8773 6.5367 1.8447 1.3707 6.9879 3.9170 6.8882 7.8194 5.2334 6.2674 1.3564 6.7429 2.1724 6.1958 1.6218 4.5127 4.5805 1.1159 1.2897 7.7290 2.2193 4.2700 1.2623 1.4540 1.6081 1.7329 1.8875 1.5036 1.6643 2.0107 1.7714 2.4163 3.5561 7.0519 1.1740 1.0494 2.2136 1.2053 2.3126 7.2658 5.0061 5.0329 8.8237 10.3138 6.2214 1.0295 1.1046 1.0923 1.1049 1.0915 1.0910 1.0927 1.0960 1.0683 1.0725 0.0002 0.0039 0.0063 0.0095 0.0207 0.0072 0.0120 0.0414 0.0357 0.1094 0.0604 0.2236 0.0682 0.2052 0.1361 0.2712 0.4643 0.4971 0.3315 0.4657 0.6243 0.3802 0.6635 0.9685 0.6212 0.3240 1.1646 1.5523 0.4601 0.3442 1.7667 1.1240 2.1681 2.4621 1.7454 2.2753 0.5860 2.9608 1.0629 3.0923 0.8178 2.3912 2.6086 0.6537 0.7574 4.5937 1.4679 2.8733 0.9248 1.1229 1.2482 1.3543 1.6309 1.3204 1.5404 1.9699 1.7916 2.5146 3.8672 7.9967 1.4034 1.3009 2.7952 1.5236 3.0645 10.5912 7.5599 7.6190 13.8300 16.3376 10.1187 5.4803 6.2874 6.2255 6.4544 6.3997 6.4501 6.4717 6.5996 7.8131 7.8447 1.2308 0.0504 0.0004 0.1264 5.7539 0.4682 1.3414 0.2442 11.9226 3.4120 0.0912 0.6399 0.4121 8.5297 0.8026 3.0567 4.2825 8.3320 0.0109 10.8680 13.1373 1.1019 49.9582 5.6074 75.3475 40.2111 41.7474 14.1611 121.0544 8.0796 4.7085 1.1058 11.6584 27.7123 11.6566 22.3738 37.8287 12.2331 1.3832 2.2267 36.2991 6.3408 42.8993 65.2070 2.1151 114.5077 401.4274 217.0131 0.0554 58.6102 11.4496 34.4264 213.8113 46.7904 8.3132 49.5901 87.3576 144.3905 129.1644 6.8646 19.2756 14.5299 123.2268 68.4941 309.2489 14.0823 109.8072 23.5650 261.4729 196.4877 52.5965 38.9863 24.3395 2.3756 14.1352 6.1716 3.4883 2.5551 10.6535 65.9766 21.6925 35 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 -0.27 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