Gaussian 09 GINC-KIMIK2021 CBGUSER 000175113 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 443.41109999999986 0 1 AuxInfo=1/0/N:15,18,17,22,13,21,10,11,20,19,16,14,12,2,1,3,8,9,4,5,6,7/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:29BrBrClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6s7;s8;;s5s8s11;s10;s4s11;s10;s9s13;s11;s15;s3s16s18;s1s14;s2s17;s20s21;s8;s13;s15;s17;s18;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16830.inp" -scrdir="/scratch/" chk=000175113.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000175113 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 79 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 2 3 4 4 5 6 7 8 8 8 9 10 10 11 11 11 13 13 14 15 15 16 17 17 18 18 20 21 22 20 21 19 14 29 12 9 9 10 12 23 16 13 15 12 14 17 16 24 20 18 25 19 21 26 19 27 22 22 28 1.8958 1.8901 1.7285 1.3652 0.97 1.2405 1.2531 1.2531 1.4165 1.4008 1.0165 1.4233 1.3844 1.3842 1.4567 1.3947 1.3947 1.395 1.0874 1.3949 1.3949 1.0795 1.3949 1.395 1.0869 1.3949 1.0874 1.395 1.3949 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 10 12 6 6 7 8 8 13 12 12 14 5 5 8 10 10 16 4 4 11 10 10 18 9 9 13 11 11 21 15 15 19 3 3 16 1 1 14 2 2 17 20 20 21 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 12 23 23 7 16 16 13 15 15 14 17 17 8 11 11 16 24 24 11 20 20 18 25 25 13 19 19 21 26 26 19 27 27 16 18 18 14 22 22 17 22 22 21 28 28 111.1268 128.413 113.4542 118.0814 122.3052 118.8456 118.8492 119.254 119.2178 121.5282 121.0037 118.9938 120.0026 125.2222 118.9713 115.7957 119.2404 119.0151 121.7444 119.4547 120.5371 120.0082 119.2351 125.2196 115.5453 118.3974 121.611 119.9916 120.0011 121.689 118.2654 120.0056 119.1329 120.8614 121.7505 118.2505 119.999 121.2619 118.7445 119.9936 119.9915 120.0105 119.998 119.9966 120.1075 119.8959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 12 12 23 23 10 10 23 23 6 6 7 7 8 8 15 15 8 8 13 13 14 14 17 17 12 12 17 17 12 12 14 14 10 10 24 24 4 4 11 11 10 10 25 25 9 9 13 13 11 11 26 26 15 15 27 27 1 1 14 14 2 2 17 17 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 14 14 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 11 20 13 15 13 15 5 11 5 11 13 19 13 19 16 24 16 24 18 25 18 25 5 8 5 8 4 20 4 20 21 26 21 26 9 19 9 19 1 22 1 22 19 27 19 27 3 18 3 18 2 22 2 22 3 16 3 16 21 28 21 28 20 28 20 28 9.5092 -170.4045 -179.9596 -0.0014 -2.6471 177.3111 -0.002 -178.7858 -177.2075 4.0087 -0.0024 179.9071 179.9777 -0.1128 179.9703 -0.0675 0.0131 179.9753 -179.9645 0.0311 -0.0073 179.9883 31.1843 -149.9514 -148.8562 30.0081 0.0195 179.9337 -179.9396 -0.0253 -179.9358 2.5322 0.0241 -177.5079 179.9027 -0.0083 -0.0584 -179.9694 -0.0189 179.9317 -179.9322 0.0185 -0.0034 -179.9941 -179.9994 0.0099 0.0575 -179.9102 179.9656 -0.0021 179.9889 -0.0159 -2.3953 177.5998 -179.9608 0.008 0.0297 179.9985 179.9416 -0.0469 -0.0103 -179.9988 -179.9958 -0.0073 0.0091 179.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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= 11026 NPrTT= 55730 LenC2= 9219 LenP2D= 29489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 3.63D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.01379 0.01428 0.01481 0.01606 0.01917 0.01922 0.01953 0.02025 0.02136 0.02152 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02176 0.02181 0.02218 0.02229 0.02239 0.02268 0.04562 0.09332 0.09698 0.14486 0.15175 0.15976 0.16003 0.16028 0.16034 0.17627 0.18540 0.18789 0.20853 0.21915 0.22470 0.23161 0.23600 0.23687 0.24416 0.24757 0.24972 0.25000 0.25004 0.25010 0.25111 0.25532 0.27162 0.29851 0.31597 0.34932 0.35056 0.35119 0.35163 0.35989 0.36609 0.39758 0.40974 0.41216 0.42290 0.42587 0.42945 0.43865 0.45155 0.45276 0.45710 0.46190 0.46376 0.46557 0.46789 0.47118 0.47986 0.49900 0.63908 0.67224 0.77459 0.81552 0.82224 1.00759 RFO step: Lambda=-3.41796345D-07. 1 2 0.00096149 0.00000054 0.00000032 0.00000022 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 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 3.66756 3.69855 3.40711 2.57912 1.96089 2.44524 2.44716 2.42582 2.68634 2.61535 1.92970 2.82234 2.66730 2.68897 2.81100 2.72732 2.69121 2.66865 2.07002 2.69583 2.65459 2.06005 2.68348 2.64412 2.06866 2.66999 2.06692 2.64975 2.67711 2.06482 1.86887 2.24003 2.00409 2.03906 2.16000 2.04181 2.08137 2.04110 2.16266 2.07943 2.04374 2.15560 2.08384 2.11203 2.10147 2.06968 2.11329 2.13086 2.03903 2.13932 2.07428 2.06959 2.08250 2.09095 2.10974 2.01431 2.17384 2.09504 2.09733 2.12788 2.05797 2.13032 2.08406 2.06880 2.18946 2.02792 2.06580 2.07353 2.08902 2.12064 2.08983 2.07657 2.11679 2.07818 2.09799 2.10702 0.00105 -3.13960 3.13889 -0.00378 -0.00021 3.14031 -0.00387 3.13835 3.13518 -0.00578 -0.00189 3.13987 3.13918 -0.00224 3.14027 -0.00128 -0.00031 3.14133 -3.14009 0.00211 0.00041 -3.14057 -0.00552 3.13544 3.13620 -0.00601 0.00232 -3.14021 -3.13940 0.00126 3.14032 -0.00361 -0.00113 3.13812 -3.14139 0.00004 0.00016 3.14159 -0.00065 3.14022 -3.14134 -0.00047 -0.00025 3.14147 3.14072 -0.00074 -0.00066 3.14154 3.14111 0.00013 3.14139 0.00020 0.00204 -3.13915 -3.14106 -0.00002 0.00040 3.14144 3.14041 -0.00067 -0.00045 -3.14154 -3.14060 0.00049 0.00060 -3.14150 0.00003 0.00005 0.00006 0.00006 -0.00010 -0.00008 0.00000 -0.00015 0.00003 0.00004 0.00004 0.00010 0.00000 0.00007 -0.00007 0.00001 0.00006 0.00013 -0.00002 0.00003 0.00001 0.00002 -0.00007 0.00001 0.00000 0.00007 -0.00001 0.00004 0.00003 0.00000 0.00017 0.00007 -0.00003 -0.00004 -0.00001 0.00006 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00007 0.00000 -0.00007 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00010 -0.00009 -0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00010 0.00007 0.00000 -0.00010 -0.00008 -0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00006 0.00001 0.00002 0.00006 0.00006 -0.00001 0.00001 0.00001 0.00002 -0.00006 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00027 0.00011 -0.00011 0.00000 0.00012 -0.00005 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00001 -0.00009 0.00010 -0.00005 0.00008 -0.00003 0.00007 -0.00008 0.00000 0.00006 -0.00011 0.00005 0.00004 -0.00008 0.00005 0.00001 0.00004 -0.00005 -0.00008 0.00002 0.00006 -0.00007 0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00071 0.00070 0.00005 0.00015 -0.00022 -0.00012 -0.00001 -0.00026 0.00026 0.00002 -0.00016 -0.00021 0.00008 0.00002 0.00014 0.00014 0.00004 0.00004 -0.00018 -0.00032 -0.00008 -0.00022 -0.00099 -0.00075 -0.00129 -0.00105 0.00009 0.00009 0.00038 0.00039 0.00004 -0.00009 -0.00027 -0.00041 -0.00003 0.00002 -0.00003 0.00002 -0.00035 -0.00025 -0.00036 -0.00026 0.00005 0.00005 0.00019 0.00020 0.00008 0.00001 0.00002 -0.00005 -0.00012 0.00003 0.00000 0.00015 -0.00005 0.00001 -0.00005 0.00001 0.00012 0.00026 0.00002 0.00016 0.00025 0.00011 0.00010 -0.00004 0.00010 0.00019 0.00021 0.00009 -0.00064 -0.00022 -0.00001 -0.00017 0.00003 0.00013 0.00009 0.00030 -0.00002 0.00011 -0.00005 -0.00015 0.00004 0.00022 -0.00005 0.00000 -0.00004 0.00005 -0.00008 0.00006 0.00003 0.00011 -0.00003 0.00011 0.00002 -0.00001 0.00022 0.00012 0.00009 -0.00021 -0.00025 0.00024 0.00001 0.00012 -0.00013 0.00001 0.00010 -0.00020 0.00010 0.00036 0.00025 -0.00061 -0.00003 0.00009 -0.00006 -0.00013 0.00013 0.00001 0.00007 -0.00019 0.00012 0.00017 -0.00010 -0.00008 -0.00010 -0.00032 0.00043 -0.00014 0.00005 0.00009 -0.00001 -0.00015 0.00016 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00005 0.00000 0.00005 0.00037 -0.00028 0.00040 0.00066 -0.00060 -0.00033 0.00064 0.00058 0.00165 0.00159 -0.00019 -0.00022 -0.00025 -0.00027 0.00033 0.00036 0.00008 0.00010 -0.00046 -0.00061 -0.00019 -0.00034 0.00108 0.00114 0.00057 0.00062 -0.00106 -0.00041 -0.00057 0.00008 0.00074 0.00125 0.00022 0.00073 0.00006 0.00008 0.00004 0.00006 0.00040 0.00025 -0.00022 -0.00037 0.00015 0.00017 0.00030 0.00032 -0.00013 -0.00010 -0.00016 -0.00013 -0.00014 -0.00024 -0.00063 -0.00072 0.00004 0.00001 0.00001 -0.00001 0.00021 0.00017 0.00036 0.00032 -0.00015 -0.00010 -0.00006 -0.00001 0.00015 0.00029 0.00028 0.00009 -0.00074 -0.00030 -0.00002 -0.00022 0.00000 0.00017 0.00009 0.00030 -0.00002 0.00017 -0.00004 -0.00012 0.00011 0.00028 -0.00006 0.00001 -0.00003 0.00006 -0.00015 0.00004 0.00000 0.00015 -0.00004 0.00012 0.00001 -0.00002 0.00048 0.00023 -0.00002 -0.00021 -0.00013 0.00018 -0.00005 0.00012 -0.00012 0.00000 0.00009 -0.00014 0.00005 0.00035 0.00016 -0.00051 -0.00008 0.00018 -0.00009 -0.00006 0.00005 0.00001 0.00013 -0.00031 0.00018 0.00021 -0.00018 -0.00003 -0.00009 -0.00029 0.00038 -0.00022 0.00007 0.00015 -0.00007 -0.00012 0.00020 -0.00001 -0.00001 0.00003 -0.00002 -0.00007 0.00009 -0.00009 0.00001 0.00008 0.00108 0.00042 0.00045 0.00081 -0.00081 -0.00045 0.00063 0.00033 0.00192 0.00161 -0.00035 -0.00043 -0.00017 -0.00025 0.00047 0.00049 0.00012 0.00015 -0.00064 -0.00093 -0.00027 -0.00056 0.00009 0.00039 -0.00073 -0.00043 -0.00098 -0.00032 -0.00020 0.00046 0.00078 0.00116 -0.00005 0.00032 0.00003 0.00010 0.00000 0.00008 0.00005 0.00000 -0.00058 -0.00063 0.00020 0.00023 0.00049 0.00052 -0.00005 -0.00009 -0.00013 -0.00018 -0.00027 -0.00021 -0.00063 -0.00057 -0.00001 0.00002 -0.00004 0.00000 0.00033 0.00043 0.00038 0.00048 0.00011 0.00001 0.00005 -0.00005 3.66771 3.69884 3.40739 2.57921 1.96016 2.44493 2.44714 2.42560 2.68634 2.61551 1.92979 2.82264 2.66728 2.68914 2.81096 2.72719 2.69132 2.66893 2.06996 2.69584 2.65455 2.06011 2.68334 2.64416 2.06865 2.67014 2.06688 2.64987 2.67712 2.06480 1.86936 2.24026 2.00407 2.03886 2.15987 2.04200 2.08132 2.04122 2.16254 2.07943 2.04383 2.15546 2.08389 2.11238 2.10163 2.06917 2.11321 2.13104 2.03894 2.13926 2.07433 2.06960 2.08263 2.09064 2.10992 2.01452 2.17365 2.09501 2.09725 2.12759 2.05835 2.13010 2.08413 2.06895 2.18939 2.02780 2.06599 2.07351 2.08900 2.12067 2.08981 2.07650 2.11688 2.07809 2.09800 2.10710 0.00214 -3.13918 3.13934 -0.00296 -0.00102 3.13986 -0.00324 3.13868 3.13710 -0.00416 -0.00224 3.13945 3.13902 -0.00249 3.14073 -0.00078 -0.00019 3.14148 -3.14073 0.00118 0.00014 -3.14113 -0.00544 3.13583 3.13548 -0.00644 0.00134 -3.14053 -3.13960 0.00172 3.14110 -0.00245 -0.00119 3.13844 -3.14136 0.00014 0.00016 -3.14152 -0.00060 3.14022 3.14126 -0.00111 -0.00005 -3.14149 3.14122 -0.00022 -0.00071 3.14145 3.14098 -0.00005 3.14112 -0.00001 0.00142 -3.13971 -3.14108 0.00000 0.00036 3.14144 3.14075 -0.00024 -0.00007 -3.14106 -3.14049 0.00050 0.00065 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000038 0.003270 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.910108e-07 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 3 4 4 5 6 7 8 8 8 9 10 10 11 11 11 13 13 14 15 15 16 17 17 18 18 20 21 22 20 21 19 14 29 12 9 9 10 12 23 16 13 15 12 14 17 16 24 20 18 25 19 21 26 19 27 22 22 28 1.9408 1.9572 1.803 1.3648 1.0377 1.294 1.295 1.2837 1.4215 1.384 1.0212 1.4935 1.4115 1.4229 1.4875 1.4432 1.4241 1.4122 1.0954 1.4266 1.4047 1.0901 1.42 1.3992 1.0947 1.4129 1.0938 1.4022 1.4167 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 14 10 10 12 6 6 7 8 8 13 12 12 14 5 5 8 10 10 16 4 4 11 10 10 18 9 9 13 11 11 21 15 15 19 3 3 16 1 1 14 2 2 17 20 20 21 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 12 23 23 7 16 16 13 15 15 14 17 17 8 11 11 16 24 24 11 20 20 18 25 25 13 19 19 21 26 26 19 27 27 16 18 18 14 22 22 17 22 22 21 28 28 107.0785 128.3441 114.826 116.8298 123.7591 116.9872 119.2537 116.9464 123.9111 119.1424 117.0979 123.5069 119.3952 121.0107 120.4052 118.5841 121.0826 122.0894 116.828 122.574 118.8473 118.5787 119.3183 119.8024 120.8793 115.4116 124.5517 120.0367 120.1684 121.9183 117.9132 122.0585 119.408 118.5335 125.4471 116.1914 118.3615 118.8044 119.6918 121.5039 119.7384 118.9787 121.2829 119.0709 120.206 120.7231 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 29 29 12 12 23 23 10 10 23 23 6 6 7 7 8 8 15 15 8 8 13 13 14 14 17 17 12 12 17 17 12 12 14 14 10 10 24 24 4 4 11 11 10 10 25 25 9 9 13 13 11 11 26 26 15 15 27 27 1 1 14 14 2 2 17 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 14 14 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 11 20 13 15 13 15 5 11 5 11 13 19 13 19 16 24 16 24 18 25 18 25 5 8 5 8 4 20 4 20 21 26 21 26 9 19 9 19 1 22 1 22 19 27 19 27 3 18 3 18 2 22 2 22 3 16 3 16 21 28 21 28 20 28 20 0.0604 -179.8859 179.8449 -0.2163 -0.0121 179.9266 -0.2218 179.8144 179.6328 -0.331 -0.1082 179.9015 179.862 -0.1283 179.924 -0.0732 -0.0178 179.985 -179.914 0.1211 0.0235 -179.9414 -0.3165 179.6475 179.6913 -0.3446 0.133 -179.9205 -179.8745 0.072 179.9271 -0.2068 -0.0649 179.8012 -179.9885 0.0023 0.0089 -180.0004 -0.0373 179.9214 180.0142 -0.027 -0.0143 -180.0068 179.9502 -0.0423 -0.0376 179.9971 179.9725 0.0073 179.9884 0.0114 0.1171 -179.8599 -179.9696 -0.0012 0.0229 179.9914 179.9325 -0.0384 -0.0259 -179.9967 -179.9429 0.0279 0.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 443.41109999999986 AuxInfo=1/0/N:15,18,17,22,13,21,10,11,20,19,16,14,12,2,1,3,8,9,4,5,6,7/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:29BrBrClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6s7;s8;;s5s8s11;s10;s4s11;s10;s9s13;s11;s15;s3s16s18;s1s14;s2s17;s20s21;s8;s13;s15;s17;s18;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.673999 0.000000 12.108612 10.917762 0.000000 3.104403 6.044939 9.207550 0.000000 5.530458 6.356550 6.810252 2.618127 0.000000 11.175021 8.356189 4.314003 8.969794 7.051286 0.000000 12.389680 10.172767 2.571247 9.821272 7.609268 2.195278 0.000000 6.503144 5.402765 5.912974 4.114832 2.346335 4.950397 5.954348 0.000000 11.253752 8.936327 3.061432 8.792995 6.670482 1.253148 1.253141 4.837131 0.000000 7.808859 6.657485 4.496575 5.185433 2.997871 4.078373 4.702212 1.416478 3.688409 0.000000 4.178861 4.161531 8.236452 2.383584 2.326233 7.199213 8.366495 2.420802 7.223808 3.789316 0.000000 5.356252 5.304929 6.862844 2.817012 1.240457 6.344435 7.229666 1.400791 6.165171 2.536589 1.456739 0.000000 8.867044 6.990285 4.022818 6.418784 4.364846 2.694460 3.556425 2.416538 2.420834 1.384423 4.814173 3.754551 0.000000 2.878307 4.679819 9.292507 1.365169 2.844853 8.475140 9.583727 3.658497 8.465791 4.953556 1.394717 2.482014 6.055016 0.000000 8.180241 7.744548 3.991002 5.275082 2.827281 4.923403 4.958287 2.415921 4.212887 1.384227 4.404822 2.964569 2.415969 5.367094 0.000000 10.140698 8.341399 2.733374 7.537372 5.318664 2.305926 2.305963 3.691114 1.423332 2.397782 6.111806 4.930400 1.394988 7.311227 2.789928 0.000000 4.685328 2.855653 8.659848 3.657892 3.522069 6.971158 8.416146 2.816871 7.210316 4.197547 1.394747 2.457047 4.917005 2.415778 5.104574 6.286846 0.000000 9.545827 8.982863 2.686292 6.590547 4.150686 4.721985 4.153805 3.690558 3.730125 2.397480 5.794717 4.358830 2.789681 6.752366 1.394910 2.416061 6.434506 0.000000 10.444225 9.246229 1.728542 7.611058 5.232158 3.582807 2.760613 4.185010 2.460295 2.768532 6.523406 5.172970 2.416038 7.610443 2.416123 1.394931 6.938086 1.394909 0.000000 1.895832 4.161823 10.583979 2.396777 4.215548 9.412676 10.702078 4.794305 9.537524 6.162759 2.415978 3.757061 7.152166 1.394900 6.698231 8.469203 2.789766 8.089376 8.880815 0.000000 4.154858 1.890122 10.033133 4.154824 4.699340 8.084937 9.670453 4.187551 8.442910 5.573286 2.416029 3.740682 6.218272 2.789697 6.489856 7.602480 1.395027 7.826082 8.311899 2.416066 0.000000 2.843240 2.855778 10.916848 3.666729 4.976612 9.239432 10.741009 5.006089 9.527367 6.421966 2.789808 4.246400 7.221861 2.416069 7.177953 8.596468 2.416083 8.559503 9.189864 1.395027 1.394854 0.000000 6.553891 4.724403 6.393880 4.554654 3.221657 4.670792 6.022623 1.016473 4.818669 2.045914 2.548316 2.082291 2.513206 3.844776 3.288370 3.902587 2.470747 4.441434 4.683498 4.762657 3.742291 4.721653 0.000000 8.797236 6.350303 4.905983 6.643196 4.869332 2.402653 3.911663 2.619587 2.664185 2.135253 4.797880 4.019198 1.087359 6.082637 3.389246 2.173584 4.623426 3.876675 3.412899 7.023951 5.806260 6.905990 2.270068 0.000000 7.634563 7.855871 4.785380 4.625351 2.149821 5.991730 6.000848 2.721374 5.290363 2.191999 4.161541 2.722015 3.421754 4.919708 1.079481 3.867053 5.085428 2.099931 3.362145 6.295626 6.426068 6.941249 3.717510 4.315896 0.000000 5.770966 2.934831 8.082575 4.551628 3.834830 6.135120 7.651205 2.548561 6.439591 3.767212 2.172395 2.694966 4.267536 3.411500 4.823921 5.621627 1.086885 6.054756 6.389569 3.875773 2.136227 3.388731 2.012882 3.872529 5.000942 0.000000 9.996136 9.855867 2.832816 6.951046 4.538841 5.696543 4.835285 4.559455 4.620335 3.378972 6.456857 5.000342 3.876959 7.286482 2.145925 3.407210 7.223691 1.087368 2.164311 8.659648 8.606979 9.245750 5.393754 4.963805 2.389902 6.924306 0.000000 2.942216 2.964751 11.975313 4.549838 6.044644 10.131416 11.715983 6.063268 10.489103 7.479211 3.877797 5.334364 8.225870 3.402806 8.262340 9.610325 3.401402 9.641455 10.247153 2.156972 2.154565 1.087990 5.715532 7.843492 8.027290 4.281571 10.333480 0.000000 4.065308 6.451924 8.315459 0.969974 1.891747 8.345400 9.048423 3.568358 8.071914 4.466713 2.426730 2.319303 5.744556 1.938837 4.420239 6.775989 3.812969 5.696524 6.755610 3.206110 4.589170 4.350960 4.166035 6.088590 3.737736 4.541178 6.022813 5.314585 0.000000 0.2766047 0.0628577 0.0523374 -14.22959 -14.08683 -10.05644 -10.01209 -10.00425 -10.00080 -10.00022 -9.98633 -9.98494 -9.96190 -9.95871 -9.95462 -9.95345 -9.95345 -9.94696 -9.21175 -7.03769 -7.02421 -7.02178 -1.15962 -1.03123 -1.00663 -0.98943 -0.92029 -0.87338 -0.85203 -0.81616 -0.80223 -0.78869 -0.77696 -0.73554 -0.71640 -0.69994 -0.67691 -0.64691 -0.61349 -0.61071 -0.58207 -0.55466 -0.55147 -0.52259 -0.50675 -0.50381 -0.49413 -0.48631 -0.47361 -0.47045 -0.45426 -0.44421 -0.44217 -0.43688 -0.42417 -0.41359 -0.41164 -0.39523 -0.38729 -0.37918 -0.37710 -0.37603 -0.35443 -0.35310 -0.33203 -0.31399 -0.30847 -0.30117 -0.28737 -0.28496 -0.28109 -0.27854 -0.26875 -0.26666 -0.25832 -0.25223 -0.24002 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21406 0.79708 1.05743 1.28130 1.32283 0.26314 0.42018 0.50254 0.01943 0.01871 0.01819 1.21336 0.79841 1.37559 0.95249 1.34466 0.51925 0.16968 0.52281 0.02605 0.00870 0.01743 0.74384 1.22399 0.97507 1.00871 1.10031 0.91497 1.78371 1.80308 1.80139 0.22827 0.22678 0.22744 0.68826 0.93391 0.90592 0.52758 0.87840 0.93036 1.13221 0.85951 0.94554 0.88354 1.15805 1.05026 1.28261 0.30290 0.27450 0.48707 1.13243 0.85926 0.96395 0.87349 1.33003 1.05140 1.03063 0.44801 0.21039 0.37610 1.13266 0.85889 0.98475 0.91972 1.32579 0.95373 1.04445 0.41027 0.21412 0.35518 1.13270 0.85882 0.98840 0.92446 0.91771 1.34657 1.05166 0.18298 0.40696 0.36411 1.15911 0.83112 0.82050 0.76344 0.96838 1.01086 1.15018 0.13311 0.20670 0.44590 1.15950 0.83051 0.89530 0.58766 0.99008 0.99592 0.99108 0.10368 0.14169 0.29574 1.17431 0.81402 0.76826 0.24880 0.83030 0.95326 0.83139 -0.12782 -0.25485 0.16601 1.17416 0.81383 0.74886 0.41082 0.90532 0.92460 0.85564 -0.05227 -0.12847 0.20101 1.17443 0.81391 0.78715 0.22863 0.90644 0.86193 0.76383 0.09287 0.05616 0.15571 1.17424 0.81400 0.74576 0.58921 0.91542 0.95059 0.80075 0.21214 0.19272 0.21884 1.17434 0.81381 0.77348 0.27124 0.95365 0.79719 0.82558 -0.13349 0.05032 0.13041 1.17431 0.81399 0.75729 0.55210 0.95523 0.93533 0.75881 0.06404 0.13566 0.20613 1.17423 0.81390 0.76572 0.25814 0.89247 0.87096 0.87219 -0.25028 -0.18557 0.17432 1.17431 0.81393 0.74996 0.53536 0.92996 0.91290 0.80241 0.14726 0.01141 0.20692 1.17435 0.81399 0.75405 0.53370 0.92027 0.93749 0.77240 -0.02684 0.11044 0.21090 1.17433 0.81388 0.74557 0.68898 0.83422 0.93719 0.83781 0.00946 0.15732 0.23967 1.17436 0.81397 0.73535 0.72836 0.83902 0.90724 0.84738 -0.03244 0.13527 0.26195 1.17438 0.81400 0.73888 0.68731 0.94503 0.79663 0.84466 0.10263 -0.05835 0.25830 1.17436 0.81397 0.75840 0.49506 0.94804 0.90208 0.77973 0.14126 -0.04582 0.15657 0.49696 0.17147 0.50825 0.19923 0.50756 0.16104 0.51759 0.23334 0.51248 0.21632 0.51081 0.21121 0.47612 0.13742 -2.0249 -0.6010 -0.0855 2.1139 -184.3160 -156.7631 -152.2975 -22.0143 -5.2086 -2.4590 -19.8571 7.6957 12.1614 -22.0143 -5.2086 -2.4590 -20.9258 -62.0362 4.9703 57.0848 -58.9778 -19.8189 68.7416 -13.9066 -7.1200 -6.9869 -15967.5866 -2799.8983 -392.1238 -154.8321 -56.0887 177.7033 64.5375 121.3069 102.0835 -3159.3375 -2604.6484 -545.1270 -9.3996 -11.2191 131.6172 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 0 443.41109999999986 AuxInfo=1/0/N:15,18,17,22,13,21,10,11,20,19,16,14,12,2,1,3,8,9,4,5,6,7/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:29BrBrClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6s7;s8;;s5s8s11;s10;s4s11;s10;s9s13;s11;s15;s3s16s18;s1s14;s2s17;s20s21;s8;s13;s15;s17;s18;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.798530 0.000000 12.341714 11.363846 0.000000 3.062138 6.157067 9.419911 0.000000 5.468640 6.633669 6.917386 2.503779 0.000000 11.370400 8.314122 4.614604 9.116961 6.984948 0.000000 12.704883 10.358432 2.893919 10.113717 7.722460 2.274285 0.000000 6.664358 5.613583 6.071561 4.244322 2.331310 4.872785 6.040989 0.000000 11.520539 9.080752 3.321307 9.022361 6.705737 1.294980 1.283689 4.864720 0.000000 7.927523 6.923014 4.650542 5.267088 2.932543 4.100053 4.847128 1.421549 3.779010 0.000000 4.257287 4.255650 8.451236 2.463047 2.415650 7.119089 8.487381 2.469429 7.280137 3.837694 0.000000 5.402408 5.476824 7.036863 2.860918 1.293963 6.256157 7.337673 1.383983 6.200289 2.525330 1.487517 0.000000 9.078672 7.219155 4.160327 6.575634 4.324797 2.689916 3.629619 2.414864 2.456626 1.411475 4.858944 3.744050 0.000000 2.910290 4.793216 9.502646 1.364810 2.804910 8.529561 9.797009 3.759021 8.621686 5.022087 1.443234 2.500290 6.173818 0.000000 8.271981 8.122414 4.076130 5.349302 2.845541 4.987302 5.129205 2.510502 4.323497 1.422944 4.553287 3.075502 2.444011 5.465644 0.000000 10.364289 8.598968 2.869995 7.719958 5.325615 2.379685 2.398384 3.726733 1.493518 2.458596 6.195519 4.971389 1.412191 7.454204 2.833696 0.000000 4.765480 2.916369 8.973775 3.740821 3.725922 6.864604 8.542731 2.935994 7.276644 4.345148 1.424128 2.565099 5.021475 2.475626 5.373444 6.429637 0.000000 9.656708 9.355170 2.737822 6.697257 4.201482 4.809204 4.332081 3.770210 3.840706 2.440415 5.944886 4.474289 2.798168 6.867803 1.404747 2.432895 6.692970 0.000000 10.637481 9.595326 1.802966 7.784874 5.288109 3.705526 2.926623 4.271324 2.579300 2.851779 6.670110 5.281056 2.453240 7.767811 2.465067 1.420039 7.171035 1.412898 0.000000 1.940791 4.231942 10.844537 2.403452 4.230923 9.504945 10.950753 4.935182 9.734220 6.281779 2.467352 3.807759 7.324232 1.426572 6.843919 8.661896 2.824689 8.248630 9.084981 0.000000 4.226657 1.957189 10.369504 4.200199 4.862757 8.054907 9.844600 4.334070 8.567850 5.744349 2.447186 3.833529 6.381012 2.836078 6.750435 7.792774 1.399210 8.083870 8.567183 2.429698 0.000000 2.903230 2.919617 11.242925 3.695481 5.082800 9.311635 10.985059 5.178543 9.724250 6.595001 2.850593 4.336835 7.425802 2.468155 7.402267 8.821658 2.454243 8.789353 9.446676 1.402185 1.416664 0.000000 6.832320 4.870376 6.545411 4.773454 3.223210 4.538242 6.052714 1.021154 4.800779 2.069426 2.586912 2.057641 2.511878 4.015254 3.381416 3.922434 2.511225 4.509770 4.754241 4.975615 3.871433 4.935139 0.000000 9.133092 6.564755 5.011764 6.896283 4.878978 2.245251 3.855505 2.659302 2.574407 2.198846 4.878000 4.040985 1.095407 6.284502 3.453857 2.142544 4.722890 3.892646 3.423560 7.283280 5.995544 7.176388 2.307710 0.000000 7.595983 8.196400 4.910903 4.579451 2.139507 6.044843 6.204425 2.767734 5.413225 2.180612 4.268106 2.804563 3.432297 4.925895 1.090130 3.923826 5.324712 2.175678 3.452050 6.345779 6.634036 7.085771 3.766883 4.362176 0.000000 5.859130 2.974031 8.440408 4.659965 4.123175 5.914567 7.721896 2.662697 6.441352 3.949019 2.207931 2.841154 4.343417 3.483136 5.171335 5.750371 1.094685 6.382172 6.655003 3.918453 2.142475 3.428112 1.905318 3.867010 5.346438 0.000000 10.091066 10.279373 2.809034 7.057177 4.640819 5.794442 5.017473 4.665983 4.731925 3.431265 6.650637 5.163137 3.891929 7.417612 2.162992 3.420242 7.533295 1.093768 2.160783 8.831398 8.904400 9.498395 5.486362 4.986274 2.501363 7.319197 0.000000 3.006179 3.023560 12.319702 4.570369 6.149492 10.236932 11.983176 6.249922 10.713350 7.669533 3.943244 5.429391 8.457151 3.456012 8.494522 9.860561 3.443312 9.880458 10.520974 2.168329 2.186885 1.092654 5.951776 8.149200 8.172145 4.322524 10.590457 0.000000 4.099188 6.568133 8.437525 1.037660 1.562472 8.436488 9.274855 3.614304 8.233744 4.454934 2.456834 2.269229 5.818881 1.941978 4.384504 6.876598 3.871236 5.705027 6.840335 3.253230 4.636256 4.409775 4.313456 6.263226 3.564220 4.616797 6.028707 5.376584 0.000000 0.2630450 0.0608857 0.0494421 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= 229 229 229 229 229 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 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= 11026 NPrTT= 55730 LenC2= 9140 LenP2D= 29063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 3.86D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 228 228 229 229 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1395.01649742561 -1394.33875406902 0.677743356593 -1392.86947226828 1.469281800739 -1395.21459268745 -2.345120419169 -1395.27986993270 -0.065277245253 -1395.31098719257 -0.031117259866 -1395.45600497051 -0.145017777938 -1395.47689638349 -0.020891412987 -1395.47900886227 -0.002112478774 -1395.47949135015 -0.000482487880 -1395.47953970423 -0.000048354084 -1395.47954815832 -0.000008454093 -1395.47956085580 -0.000012697473 -1395.47956504556 -0.000004189762 -1395.47956608114 -0.000001035581 -1395.47956618518 -0.000000104043 -1395.47956620609 -0.000000020907 -1395.47956620847 -0.000000002380 -1395.47956620922 -0.000000000754 -1395.47956620932 -0.000000000102 -1395.47956620930 0.000000000029 -1395.47956621 21 1.373998148665e+03 -6.693398643059e+03 2.210984756777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274079. IVT= 200144 IEndB= 200144 NGot= 983040000 MDV= 536118862 LenX= 536118862 LenY= 536058885 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.96660496e-01 -2.36446725e-01 -3.36215155e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.012128117 -0.011042080 0.005198564 -0.002713014 0.024169810 -0.005593948 0.032594554 -0.030495634 -0.007354886 -0.035862986 -0.005571458 0.013704574 0.016502710 -0.051961487 -0.005436192 -0.026701312 0.047931016 0.011971743 0.046104212 0.000083564 0.000903565 0.001310068 0.001423186 0.001267628 0.003586344 0.000704623 0.000367382 -0.034595782 -0.001306302 -0.002315942 0.007831726 0.028922138 0.000386116 0.010837306 0.037742640 0.004329073 -0.004949325 0.011634289 0.003121844 0.004196860 -0.023243109 0.002684514 0.021564078 -0.031699424 -0.007903642 -0.017841480 -0.007842673 -0.002265210 -0.002549553 0.016984719 -0.002800219 -0.004298373 -0.002576096 -0.000676632 -0.003885539 -0.004562562 -0.001314743 -0.005716105 0.006875332 -0.001739714 0.005972829 -0.009742053 0.000917939 -0.011313210 0.004637679 0.001188953 -0.006921608 0.003162619 0.002140914 0.005583783 0.006392163 0.001705771 -0.012028153 0.001448233 -0.000196439 0.004038538 0.001548799 -0.002725154 0.003836047 -0.002697813 -0.000667281 -0.003716651 0.000538952 0.000530778 0.021262153 -0.011459070 -0.009429354 0.051961487 0.015475825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1395.52170634102 -1395.52181050587 -0.000104164852 -1395.52180985759 0.000000648276 -1395.52181080962 -0.000000952032 -1395.52181029470 0.000000514923 -1395.52181112809 -0.000000833390 -1395.52181121011 -0.000000082016 -1395.52181121031 -0.000000000208 -1395.52181121044 -0.000000000131 -1395.52181121044 0.000000000006 -1395.52181121 10 1.372384846368e+03 -6.618414666494e+03 2.174459068627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274079. IVT= 200144 IEndB= 200144 NGot= 983040000 MDV= 536118862 LenX= 536118862 LenY= 536058885 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735487 -18.819178 -18.815934 -18.806046 -18.799631 -14.231555 -14.098073 -10.066179 -10.018730 -10.015398 -10.011008 -10.010462 -9.994320 -9.991475 -9.973271 -9.966510 -9.966101 -9.961181 -9.960882 -9.956720 -9.214289 -7.040747 -7.026558 -7.024961 -1.129360 -1.019485 -0.989791 -0.973103 -0.920339 -0.857297 -0.840786 -0.804440 -0.789826 -0.776458 -0.764912 -0.733410 -0.714084 -0.695917 -0.669997 -0.646161 -0.614296 -0.609179 -0.578908 -0.557862 -0.542789 -0.522850 -0.501611 -0.488611 -0.488095 -0.479407 -0.474994 -0.466765 -0.453639 -0.444587 -0.444409 -0.435404 -0.426066 -0.415619 -0.406450 -0.392703 -0.386235 -0.379681 -0.374703 -0.371126 -0.350919 -0.345118 -0.336045 -0.307286 -0.303327 -0.300517 -0.287933 -0.284868 -0.282448 -0.280523 -0.271953 -0.268762 -0.261847 -0.256126 -0.248396 -0.243094 -0.224081 -0.156163 -0.128152 -0.085191 -0.082325 -0.074255 -0.067383 -0.052962 -0.050286 -0.030127 -0.005148 0.031541 0.032051 0.036944 0.042369 0.051356 0.054324 0.054946 0.055771 0.075235 0.078050 0.092866 0.105087 0.117449 0.119961 0.124292 0.132904 0.143393 0.146096 0.160984 0.175321 0.189230 0.195325 0.198844 0.208607 0.212589 0.214267 0.228047 0.232271 0.239792 0.249805 0.261635 0.275750 0.278505 0.286669 0.289528 0.298911 0.309417 0.309848 0.313669 0.315524 0.319360 0.329897 0.336560 0.337995 0.346081 0.351014 0.358632 0.358883 0.363562 0.366571 0.377026 0.377228 0.378437 0.380745 0.388003 0.391073 0.400956 0.421684 0.427948 0.435191 0.442189 0.446314 0.456280 0.463262 0.465434 0.476338 0.486776 0.489625 0.490766 0.501786 0.505507 0.524168 0.536127 0.543322 0.563913 0.566117 0.577263 0.578743 0.603066 0.604127 0.622942 0.650083 0.651392 0.673707 0.682661 0.683813 0.703249 0.708345 0.717986 0.722577 0.734507 0.742966 0.757928 0.790411 0.798802 0.829322 0.848600 0.856656 0.874094 0.900937 0.919522 0.930801 0.946022 0.949637 0.964773 0.980545 1.008582 1.026045 1.032496 1.067153 1.074989 1.101706 1.108645 1.131333 1.145940 1.156713 1.250345 1.270105 1.314031 1.324126 1.352372 1.420472 1.428491 1.544056 1.673426 1.739120 1.750112 5.847763 5.881167 5.906453 7.310773 8.090675 8.822378 22.198962 22.262402 22.461582 22.494645 22.506581 22.530249 22.572261 22.599692 22.636112 22.643007 22.650019 22.725131 22.740921 31.321560 31.464376 41.434076 41.510111 41.526753 41.539666 217.727575 137.016815 29.116435 29.116707 29.115280 29.117202 22.046993 22.044074 15.956958 15.955416 15.956176 15.956423 15.954597 15.956696 15.955984 15.953328 15.952588 15.953734 15.954153 15.954177 15.953924 21.398408 20.478510 20.497539 20.499069 2.499340 2.375935 2.567050 2.815353 2.133303 1.834519 1.445452 2.346280 0.871126 1.398663 1.606319 1.545603 1.742004 1.541749 1.978235 1.824974 1.617495 1.614211 1.578703 1.799288 1.704631 1.838294 1.762615 1.652074 1.690382 1.749329 1.748982 1.761668 1.709643 2.030414 1.307338 1.384190 1.564382 1.807123 1.145804 1.845133 1.292663 1.358794 1.481114 1.403753 1.338784 1.581399 2.093917 1.121073 2.355949 2.022836 1.405061 1.515722 2.021439 0.764796 2.358230 1.467814 1.922811 1.111932 2.680622 1.664734 1.530188 2.463331 1.803492 1.559094 1.470511 1.729331 1.823536 2.153718 2.008264 1.955454 1.202413 0.518503 0.371615 0.534659 2.933274 0.564373 0.613755 0.509171 1.459683 1.957119 2.130624 1.498495 1.672335 1.852934 2.368674 2.025464 1.581856 1.643507 1.531191 1.958414 2.040736 1.439634 1.502277 1.887892 2.077623 1.233887 1.748640 1.992421 1.504076 1.282694 2.017724 1.445002 1.309785 1.705764 1.391433 1.970391 1.809464 2.351678 1.416153 1.632215 1.435088 1.323797 1.745915 1.435779 2.186483 2.168236 1.793992 1.998712 1.719283 2.375480 1.717562 1.538749 1.590680 2.109508 1.497431 2.239693 2.518635 1.791141 1.125973 2.274535 2.011785 1.439667 1.527327 2.359952 1.374575 1.213714 2.251476 1.529486 2.421816 2.128360 2.002270 2.274016 2.577294 2.850058 2.672293 2.699028 2.924442 2.707740 2.144046 2.097331 2.440598 2.269291 2.537293 2.713776 2.553659 3.011008 2.407521 2.748896 2.520382 2.449527 2.534732 2.368526 2.616738 2.221905 2.242595 2.131875 2.713923 2.587913 2.832866 2.609191 2.700841 2.895074 2.798110 3.023244 2.794076 2.918671 2.729865 2.888174 3.017901 2.837165 2.898181 3.083526 2.896646 3.023192 3.178892 3.003854 3.261832 2.752786 2.737994 3.104434 3.140703 3.691614 3.776966 3.450922 4.846601 5.166346 5.325922 5.150575 16.516075 16.578210 16.506021 3.364702 3.529188 34.868618 57.404797 57.406947 57.400454 57.400638 57.404750 57.406461 57.403574 57.394805 57.392899 57.392846 57.396403 57.383390 57.380463 80.066584 80.070677 105.851571 105.842878 105.845717 105.838371 561.975623 1.372384846368D+03 PT5045.700S 2017-09-22T12:51:23.000+02:00 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 Br Cl O O O O N N C C C C C C C C C C C C C H H H H H H H 0.085126 0.051566 0.097986 -0.376201 -0.275695 -0.199563 -0.174381 -0.489301 0.008833 0.596318 0.146494 0.158945 -0.613658 0.343466 -0.352892 0.613922 -0.284418 -0.200752 -0.438441 -0.410457 -0.303466 -0.123640 0.331571 0.292516 0.331408 0.249071 0.271205 0.277978 0.386460 0.00000 -14.23156 -14.09807 -10.06618 -10.01873 -10.01540 -10.01101 -10.01046 -9.99432 -9.99148 -9.97327 -9.96651 -9.96610 -9.96118 -9.96088 -9.95672 -9.21429 -7.04075 -7.02656 -7.02496 -1.12936 -1.01948 -0.98979 -0.97310 -0.92034 -0.85730 -0.84079 -0.80444 -0.78983 -0.77646 -0.76491 -0.73341 -0.71408 -0.69592 -0.67000 -0.64616 -0.61430 -0.60918 -0.57891 -0.55786 -0.54279 -0.52285 -0.50161 -0.48861 -0.48810 -0.47941 -0.47499 -0.46677 -0.45364 -0.44459 -0.44441 -0.43540 -0.42607 -0.41562 -0.40645 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-0.03602 -0.01213 -0.03579 0.01762 -0.01387 0.00472 -0.00821 -0.01800 -0.04275 -0.00327 -0.02876 0.00004 -0.00773 -0.04453 -0.00564 -0.00387 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21535 0.79003 1.05800 1.23441 1.35691 0.27275 0.39396 0.54099 0.01905 0.01780 0.01961 1.21524 0.79017 1.37064 0.92101 1.36417 0.52779 0.16663 0.55272 0.02630 0.00827 0.01839 0.74386 1.22398 0.97516 1.00933 1.10076 0.91607 1.78348 1.80155 1.80189 0.22864 0.22694 0.22761 0.68017 0.91368 0.90971 0.57085 0.87990 0.94973 1.13230 0.85939 0.94999 0.90229 1.19320 1.01911 1.24367 0.34183 0.24283 0.49151 1.13245 0.85929 0.95719 0.90226 1.29964 1.01823 1.07873 0.48614 0.21308 0.42858 1.13276 0.85882 0.99098 0.93108 1.28029 0.95792 1.04843 0.39949 0.23323 0.37584 1.13279 0.85876 0.99571 0.93074 0.88519 1.37009 1.02344 0.18076 0.43194 0.35970 1.15909 0.83113 0.82033 0.75982 0.96707 0.99982 1.16509 0.12576 0.18049 0.46663 1.15966 0.83048 0.89408 0.64620 0.96451 0.97590 0.96772 0.09445 0.14112 0.31211 1.17436 0.81408 0.76497 0.30031 0.81842 0.94852 0.81369 -0.11885 -0.26987 0.20059 1.17423 0.81395 0.74121 0.47541 0.87699 0.90675 0.85544 -0.04862 -0.22738 0.27058 1.17450 0.81395 0.78687 0.22980 0.89637 0.84614 0.75034 0.06579 0.03375 0.15808 1.17429 0.81399 0.74564 0.62028 0.90260 0.95890 0.77924 0.21641 0.18758 0.23127 1.17442 0.81386 0.77170 0.32637 0.93972 0.80374 0.79144 -0.12912 0.03577 0.16825 1.17438 0.81402 0.75809 0.56596 0.94704 0.92854 0.74061 0.06262 0.13227 0.21513 1.17436 0.81393 0.76263 0.35193 0.87733 0.83912 0.85873 -0.23680 -0.22508 0.20935 1.17433 0.81397 0.74890 0.54894 0.92706 0.91401 0.78570 0.09964 -0.02845 0.22890 1.17439 0.81403 0.75528 0.53837 0.91047 0.94415 0.76003 -0.06552 0.10148 0.22580 1.17444 0.81394 0.73974 0.72826 0.80191 0.92201 0.82171 0.01734 0.09678 0.24346 1.17445 0.81397 0.73698 0.74055 0.82005 0.89042 0.83879 -0.01756 0.11244 0.28600 1.17446 0.81400 0.73837 0.70340 0.93548 0.76616 0.84063 0.07261 -0.02371 0.26893 1.17440 0.81400 0.75962 0.51448 0.95016 0.90067 0.76043 0.13743 -0.05168 0.19137 0.49564 0.17082 0.50296 0.20822 0.50229 0.16651 0.51634 0.27406 0.50885 0.22299 0.50754 0.21332 0.43717 0.15938 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 Br Cl O O O O N N C C C C C C C C C C C C C H H H H H H H 0.081146 0.038669 0.056713 -0.376128 -0.375583 -0.208851 -0.169124 -0.475243 0.013781 0.553767 0.161438 0.244402 -0.630200 0.303855 -0.338664 0.574514 -0.213003 -0.158469 -0.359610 -0.396096 -0.290318 -0.150891 0.333536 0.288814 0.331192 0.209603 0.268159 0.279139 0.403452 0.00000 -6.75877495e-01 -2.12326010e-01 1.11524149e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7179 -0.5397 0.0283 1.8009 -184.9468 -157.4955 -153.3895 -22.2124 -0.0313 0.1291 -19.6695 7.7818 11.8878 -22.2124 -0.0313 0.1291 -9.2608 -63.7284 8.6832 61.3431 -60.7709 5.2855 72.8510 -10.5787 2.9486 1.0307 -16702.6221 -3155.0969 -174.0566 -132.1082 79.3060 206.6912 -29.6199 77.0599 -36.7278 -3342.8716 -2698.7175 -579.3563 -6.7235 22.6164 165.2846 0 -1395.5218112 7.378E-9 5.832E-5 -14.623816,5.7855593,8.8382566,-16.5143786,-0.0233063,0.0959715 C01 [X(C13H7Br2Cl1N2O4)] -0.6758775 -0.212326 0.0111524 @ -0.000020189 -0.000017862 -0.000009355 -0.000007689 0.000047547 0.000007425 0.000064305 -0.000005182 -0.000002606 0.000176259 0.000004590 -0.000042894 -0.000033802 0.000074336 0.000028652 0.000029375 0.000008293 -0.000015996 -0.000147112 0.000001544 -0.000008583 -0.000006490 -0.000028626 -0.000065863 0.000203943 0.000050433 0.000037155 0.000008427 0.000084293 0.000027849 0.000057734 -0.000076614 -0.000091174 -0.000052412 -0.000079513 0.000015540 -0.000152298 0.000017640 -0.000003833 -0.000039794 0.000014946 0.000076082 0.000065557 -0.000048347 -0.000019899 0.000074361 -0.000130819 -0.000011451 -0.000001557 0.000089947 0.000041533 -0.000013940 -0.000109172 0.000001172 -0.000067414 0.000144282 0.000001454 0.000018332 0.000010113 -0.000008722 0.000020869 -0.000045436 -0.000007995 -0.000046518 0.000040519 -0.000003588 -0.000011056 0.000036379 0.000030349 0.000016030 -0.000018681 0.000005610 -0.000029139 0.000004008 0.000022445 0.000023790 -0.000019430 -0.000022956 -0.000009108 0.000007548 -0.000005411 0.000001832 0.000000702 0.000007093 -0.000122295 -0.000057440 0.000017966 443.41109999999986 AuxInfo=1/0/N:15,18,17,22,13,21,10,11,20,19,16,14,12,2,1,3,8,9,4,5,6,7/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:29BrBrClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6s7;s8;;s5s8s11;s10;s4s11;s10;s9s13;s11;s15;s3s16s18;s1s14;s2s17;s20s21;s8;s13;s15;s17;s18;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000175113 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H7Br2ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 443.41109999999986 0 1 AuxInfo=1/0/N:15,18,17,22,13,21,10,11,20,19,16,14,12,2,1,3,8,9,4,5,6,7/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:29BrBrClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6s7;s8;;s5s8s11;s10;s4s11;s10;s9s13;s11;s15;s3s16s18;s1s14;s2s17;s20s21;s8;s13;s15;s17;s18;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24722.inp" -scrdir="/scratch/" chk=000175113-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 000175113 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 79 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000266 0.000080 0.038827 0.010605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.000880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.0489708586 244 558 244 81 81 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 0 443.41109999999986 AuxInfo=1/0/N:15,18,17,22,13,21,10,11,20,19,16,14,12,2,1,3,8,9,4,5,6,7/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:29BrBrClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6s7;s8;;s5s8s11;s10;s4s11;s10;s9s13;s11;s15;s3s16s18;s1s14;s2s17;s20s21;s8;s13;s15;s17;s18;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.798530 0.000000 12.341714 11.363846 0.000000 3.062137 6.157067 9.419912 0.000000 5.468639 6.633668 6.917387 2.503779 0.000000 11.370399 8.314121 4.614603 9.116961 6.984948 0.000000 12.704883 10.358432 2.893919 10.113717 7.722460 2.274285 0.000000 6.664358 5.613583 6.071561 4.244322 2.331309 4.872784 6.040989 0.000000 11.520539 9.080752 3.321307 9.022360 6.705737 1.294980 1.283688 4.864720 0.000000 7.927523 6.923015 4.650542 5.267088 2.932544 4.100053 4.847128 1.421550 3.779009 0.000000 4.257286 4.255650 8.451236 2.463047 2.415650 7.119089 8.487382 2.469429 7.280137 3.837695 0.000000 5.402408 5.476825 7.036863 2.860918 1.293962 6.256156 7.337673 1.383982 6.200288 2.525330 1.487518 0.000000 9.078672 7.219155 4.160327 6.575635 4.324797 2.689915 3.629619 2.414864 2.456626 1.411475 4.858944 3.744050 0.000000 2.910290 4.793217 9.502647 1.364810 2.804909 8.529561 9.797009 3.759021 8.621686 5.022088 1.443234 2.500291 6.173819 0.000000 8.271981 8.122414 4.076130 5.349302 2.845541 4.987301 5.129205 2.510501 4.323496 1.422943 4.553288 3.075501 2.444011 5.465644 0.000000 10.364289 8.598968 2.869995 7.719959 5.325616 2.379684 2.398384 3.726733 1.493516 2.458596 6.195520 4.971389 1.412192 7.454205 2.833697 0.000000 4.765479 2.916369 8.973775 3.740821 3.725922 6.864604 8.542731 2.935994 7.276644 4.345149 1.424128 2.565100 5.021475 2.475626 5.373444 6.429638 0.000000 9.656708 9.355170 2.737822 6.697258 4.201483 4.809203 4.332081 3.770210 3.840705 2.440414 5.944886 4.474288 2.798168 6.867803 1.404747 2.432895 6.692970 0.000000 10.637482 9.595326 1.802965 7.784875 5.288110 3.705526 2.926623 4.271324 2.579299 2.851779 6.670111 5.281056 2.453240 7.767812 2.465068 1.420040 7.171036 1.412898 0.000000 1.940791 4.231943 10.844537 2.403451 4.230922 9.504944 10.950753 4.935182 9.734219 6.281780 2.467351 3.807760 7.324232 1.426572 6.843919 8.661897 2.824689 8.248630 9.084981 0.000000 4.226656 1.957189 10.369504 4.200199 4.862757 8.054907 9.844600 4.334070 8.567850 5.744350 2.447186 3.833530 6.381013 2.836078 6.750435 7.792775 1.399210 8.083871 8.567184 2.429698 0.000000 2.903230 2.919618 11.242925 3.695480 5.082800 9.311635 10.985059 5.178543 9.724250 6.595001 2.850592 4.336835 7.425801 2.468155 7.402267 8.821658 2.454243 8.789353 9.446676 1.402185 1.416664 0.000000 6.832320 4.870376 6.545412 4.773454 3.223210 4.538241 6.052714 1.021154 4.800779 2.069427 2.586912 2.057642 2.511878 4.015254 3.381415 3.922434 2.511225 4.509770 4.754242 4.975615 3.871434 4.935138 0.000000 9.133091 6.564755 5.011764 6.896283 4.878978 2.245251 3.855505 2.659302 2.574408 2.198846 4.878000 4.040985 1.095407 6.284502 3.453857 2.142545 4.722889 3.892646 3.423561 7.283280 5.995544 7.176388 2.307709 0.000000 7.595983 8.196400 4.910904 4.579451 2.139507 6.044844 6.204425 2.767734 5.413225 2.180612 4.268106 2.804563 3.432298 4.925895 1.090130 3.923827 5.324712 2.175679 3.452051 6.345779 6.634036 7.085771 3.766884 4.362176 0.000000 5.859129 2.974032 8.440408 4.659964 4.123174 5.914567 7.721895 2.662696 6.441352 3.949019 2.207931 2.841154 4.343417 3.483137 5.171334 5.750371 1.094685 6.382172 6.655004 3.918453 2.142475 3.428112 1.905318 3.867010 5.346438 0.000000 10.091066 10.279373 2.809034 7.057178 4.640820 5.794442 5.017473 4.665983 4.731924 3.431265 6.650638 5.163137 3.891929 7.417613 2.162992 3.420242 7.533295 1.093768 2.160783 8.831398 8.904400 9.498395 5.486362 4.986275 2.501364 7.319197 0.000000 3.006179 3.023560 12.319702 4.570368 6.149492 10.236931 11.983176 6.249922 10.713350 7.669533 3.943243 5.429392 8.457151 3.456012 8.494522 9.860562 3.443311 9.880458 10.520975 2.168330 2.186884 1.092654 5.951775 8.149199 8.172144 4.322524 10.590457 0.000000 4.099188 6.568133 8.437525 1.037661 1.562472 8.436487 9.274855 3.614303 8.233743 4.454934 2.456834 2.269228 5.818881 1.941978 4.384503 6.876598 3.871237 5.705027 6.840335 3.253230 4.636256 4.409775 4.313456 6.263225 3.564220 4.616796 6.028707 5.376584 0.000000 C13H7Br2ClN2O4 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 0 443.41109999999986 AuxInfo=1/0/N:15,18,17,22,13,21,10,11,20,19,16,14,12,2,1,3,8,9,4,5,6,7/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:29BrBrClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s6s7;s8;;s5s8s11;s10;s4s11;s10;s9s13;s11;s15;s3s16s18;s1s14;s2s17;s20s21;s8;s13;s15;s17;s18;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2630450 0.0608857 0.0494421 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= 11026 NPrTT= 55730 LenC2= 9140 LenP2D= 29063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 3.86D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 229 229 229 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1395.05802589888 -1394.31292110426 0.745104794626 -1392.92991210000 1.383009004253 -1395.17170792255 -2.241795822546 -1395.16285896311 0.008848959436 -1395.41922332744 -0.256364364320 -1395.48417144565 -0.064948118219 -1395.51597831825 -0.031806872591 -1395.52100815288 -0.005029834639 -1395.52163343087 -0.000625277989 -1395.52173744746 -0.000104016591 -1395.52176061698 -0.000023169519 -1395.52177505738 -0.000014440393 -1395.52177683452 -0.000001777148 -1395.52177767717 -0.000000842645 -1395.52177782860 -0.000000151426 -1395.52177786657 -0.000000037973 -1395.52177786996 -0.000000003390 -1395.52177787141 -0.000000001452 -1395.52177787158 -0.000000000166 -1395.52177787163 -0.000000000053 -1395.52177787 21 1.372384979322e+03 -6.618414793922e+03 2.174459065869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274471. IVT= 200536 IEndB= 200536 NGot= 939524096 MDV= 492602566 LenX= 492602566 LenY= 492542589 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= 29890 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= 939523558 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083043. 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= 29890 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= 1.47D-14 1.11D-09 XBig12= 1.06D+03 1.66D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.11D-09 XBig12= 1.03D+03 9.04D+00. 87 vectors produced by pass 2 Test12= 1.47D-14 1.11D-09 XBig12= 3.77D+00 4.76D-01. 87 vectors produced by pass 3 Test12= 1.47D-14 1.11D-09 XBig12= 7.11D-03 1.08D-02. 85 vectors produced by pass 4 Test12= 1.47D-14 1.11D-09 XBig12= 3.09D-06 1.57D-04. 30 vectors produced by pass 5 Test12= 1.47D-14 1.11D-09 XBig12= 3.51D-10 2.75D-06. 2 vectors produced by pass 6 Test12= 1.47D-14 1.11D-09 XBig12= 7.04D-14 4.41D-08. 1 vectors produced by pass 7 Test12= 1.47D-14 1.11D-09 XBig12= 2.80D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 467 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.253 -6.983 265.668 0.256 0.357 72.880 702.276 -0.414 607.180 1.030 1.431 105.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2521.400S 2017-09-22T13:02:00.000+02:00 -100.73550 -18.81917 -18.81593 -18.80604 -18.79963 -14.23155 -14.09808 -10.06618 -10.01873 -10.01540 -10.01100 -10.01046 -9.99432 -9.99148 -9.97327 -9.96650 -9.96610 -9.96118 -9.96087 -9.95671 -9.21430 -7.04076 -7.02657 -7.02497 -1.12936 -1.01949 -0.98979 -0.97310 -0.92034 -0.85729 -0.84078 -0.80444 -0.78983 -0.77646 -0.76491 -0.73341 -0.71409 -0.69592 -0.67000 -0.64616 -0.61429 -0.60918 -0.57891 -0.55786 -0.54279 -0.52285 -0.50161 -0.48861 -0.48809 -0.47940 -0.47499 -0.46677 -0.45364 -0.44459 -0.44441 -0.43541 -0.42607 -0.41562 -0.40645 -0.39270 -0.38623 -0.37968 -0.37470 -0.37113 -0.35092 -0.34512 -0.33605 -0.30729 -0.30332 -0.30052 -0.28793 -0.28487 -0.28245 -0.28053 -0.27195 -0.26877 -0.26185 -0.25613 -0.24839 -0.24310 -0.22408 -0.15616 -0.12815 -0.08519 -0.08232 -0.07426 -0.06738 -0.05296 -0.05028 -0.03013 -0.00514 0.03155 0.03204 0.03693 0.04238 0.05136 0.05434 0.05494 0.05577 0.07523 0.07806 0.09287 0.10509 0.11745 0.11996 0.12430 0.13292 0.14340 0.14610 0.16098 0.17532 0.18923 0.19532 0.19885 0.20861 0.21263 0.21426 0.22805 0.23229 0.23982 0.24979 0.26165 0.27571 0.27853 0.28666 0.28952 0.29890 0.30942 0.30984 0.31368 0.31551 0.31936 0.32991 0.33657 0.33799 0.34608 0.35122 0.35863 0.35889 0.36355 0.36658 0.37704 0.37723 0.37844 0.38074 0.38799 0.39107 0.40097 0.42169 0.42794 0.43521 0.44218 0.44631 0.45627 0.46328 0.46545 0.47635 0.48679 0.48963 0.49077 0.50179 0.50551 0.52418 0.53613 0.54329 0.56391 0.56611 0.57727 0.57873 0.60308 0.60411 0.62293 0.65007 0.65140 0.67372 0.68265 0.68380 0.70328 0.70833 0.71799 0.72259 0.73451 0.74296 0.75794 0.79043 0.79881 0.82931 0.84860 0.85666 0.87408 0.90094 0.91953 0.93081 0.94603 0.94962 0.96477 0.98055 1.00857 1.02603 1.03251 1.06715 1.07502 1.10169 1.10864 1.13129 1.14593 1.15668 1.25035 1.27012 1.31402 1.32412 1.35237 1.42047 1.42850 1.54404 1.67343 1.73912 1.75012 5.84775 5.88117 5.90651 7.31080 8.09071 8.82236 22.19897 22.26240 22.46158 22.49465 22.50658 22.53026 22.57226 22.59970 22.63611 22.64301 22.65002 22.72514 22.74092 31.32156 31.46437 41.43408 41.51011 41.52676 41.53967 217.72756 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 Br Cl O O O O N N C C C C C C C C C C C C C H H H H H H H 0.081163 0.038656 0.056655 -0.376107 -0.375611 -0.208849 -0.169111 -0.475332 0.013756 0.553988 0.161499 0.244444 -0.630171 0.303820 -0.338764 0.574528 -0.213049 -0.158507 -0.359624 -0.396074 -0.290249 -0.150965 0.333551 0.288795 0.331179 0.209613 0.268152 0.279157 0.403456 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 20 21 22 Br Br Cl O O O O N N C C C C C C C C C C C C C 0.081163 0.038656 0.056655 0.027349 -0.375611 -0.208849 -0.169111 -0.141781 0.013756 0.553988 0.161499 0.244444 -0.341376 0.303820 -0.007584 0.574528 -0.003436 0.109645 -0.359624 -0.396074 -0.290249 0.128192 0.00000 6.62048128e-01 -2.53036484e-01 -9.66992504e-03 4.02253327e+02 -6.98289134e+00 2.65668406e+02 2.56449654e-01 3.56651833e-01 7.28797077e+01 -25.7795 -4.2176 -2.5328 0.0003 0.0007 0.0012 2.8859 10.9396 23.8149 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 -25.7681 10.8069 23.8096 40.6195 59.5815 96.4255 102.6656 119.6183 122.4254 125.5773 166.8496 174.3485 189.5960 206.6079 235.0111 259.0833 319.9165 320.8537 332.8101 345.9957 356.0801 407.8950 432.3568 435.1865 460.1865 474.4347 518.9320 532.2008 552.4034 575.4076 640.1173 650.7510 659.5792 664.6456 683.5812 692.8008 720.6312 726.5267 763.6868 770.7840 820.3191 841.0283 851.5618 878.8702 891.6058 919.7037 924.2272 939.1009 997.1863 1018.0395 1079.5483 1108.2063 1112.9218 1151.4393 1173.7268 1192.2550 1238.2007 1264.4535 1269.1531 1286.2582 1324.4151 1366.9227 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