Gaussian 09 GINC-KIMIK2076 CBGUSER 000090503 EM64L-G09RevD.01 16-Jun-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 346.5671609999999 0 1 AuxInfo=1/0/N:8,9,14,15,12,13,10,7,16,11,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.4,15.1/rA:29BrClSS1P4OCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s6;s7;s7;s2s5;s3;s11;s11;s12;s13;s1s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21730.inp" -scrdir="/scratch/" chk=000090503.chk nprocshared=4 mem=3GB #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 000090503 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 35 32 32 31 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 10 5 11 5 6 10 7 8 9 17 18 19 20 21 22 23 24 25 12 13 14 26 15 27 16 28 16 29 1.8897 1.7709 2.1328 1.7819 1.9626 1.6339 1.8132 1.417 1.5211 1.5211 1.0951 1.0972 1.0918 1.0934 1.0941 1.0954 1.0957 1.0915 1.0932 1.3948 1.395 1.3949 1.0872 1.3949 1.0872 1.3949 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 3 3 3 4 4 6 5 6 6 6 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 2 2 2 5 5 24 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 3 5 5 5 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 4 6 10 6 10 10 7 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 97.6437 118.7846 105.2534 104.1684 113.1085 113.2979 100.196 121.6932 109.2171 109.2227 109.1684 111.8782 109.5247 107.7852 109.5878 111.6404 112.2509 104.7011 106.6614 111.5835 111.4878 110.3419 110.8477 108.6179 108.73 106.6645 110.0099 106.9935 107.9531 111.4319 110.8843 109.431 119.9887 120.0187 119.9925 120.0025 121.116 118.8805 120.0096 121.0916 118.8983 120.0104 119.0713 120.9182 119.9927 119.0891 120.9181 120.0198 119.9879 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 3 4 10 3 3 3 4 4 4 6 6 6 5 5 5 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 3 3 13 13 3 3 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 29 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 11 11 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 6 10 12 13 7 7 7 2 24 25 2 24 25 2 24 25 8 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 14 67.165 -164.9573 -60.0012 89.9989 -89.9467 -72.1315 59.0923 -179.9996 -169.2959 72.2084 -49.9517 60.2057 -58.29 179.5499 -60.5663 -179.0621 58.7779 60.0021 -177.3506 -59.7257 166.8002 -77.6707 48.48 45.7558 161.2849 -72.5644 -73.6921 41.837 167.9877 178.463 57.6745 -60.2594 -60.4959 178.7156 60.7817 59.971 -60.8175 -178.7514 -179.9415 0.421 0.0041 -179.6333 179.9504 -0.3108 0.0048 179.7436 -0.0107 -179.9125 179.6348 -0.267 -0.0071 179.9205 -179.7516 0.176 -179.8695 0.0084 0.0304 179.9083 179.8785 0.0005 -0.0478 -179.9258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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= 9453 NPrTT= 44016 LenC2= 8322 LenP2D= 24705. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 8.37D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00273 0.00454 0.00554 0.00674 0.01002 0.01512 0.01984 0.02152 0.02156 0.02157 0.02159 0.02163 0.02172 0.02220 0.02293 0.04121 0.05153 0.05575 0.05637 0.05738 0.05789 0.05931 0.06028 0.06640 0.08025 0.09800 0.11177 0.13256 0.15372 0.15461 0.15955 0.15986 0.16000 0.16002 0.16013 0.16018 0.16055 0.16073 0.16121 0.16353 0.16709 0.17660 0.18467 0.19616 0.19844 0.20830 0.22033 0.22506 0.22914 0.23061 0.24568 0.25006 0.25371 0.26440 0.28448 0.28827 0.30313 0.30594 0.33108 0.34047 0.34181 0.34246 0.34318 0.34376 0.34457 0.34518 0.34675 0.34966 0.35137 0.35146 0.35160 0.35330 0.42318 0.42542 0.43128 0.45273 0.46398 0.46473 0.46644 0.47847 RFO step: Lambda=-1.92771617D-08. 1 2 0.00070462 0.00000024 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.70646 3.51696 4.48148 3.46767 3.90024 3.28382 3.55053 2.84693 2.89933 2.89322 2.09565 2.08930 2.08613 2.08637 2.08871 2.08369 2.08621 2.07650 2.07712 2.67734 2.67592 2.66895 2.06880 2.67075 2.06612 2.66786 2.06640 2.66512 2.06612 1.74269 2.04526 1.75333 1.73245 2.07474 2.07790 1.71283 2.09777 1.91763 1.81884 1.87078 1.99032 1.92774 1.93200 1.91430 1.94663 1.92793 1.88684 1.89294 1.89391 1.91453 1.93191 1.92965 1.89706 1.89341 1.89651 1.97153 1.88221 1.88782 1.89494 1.87471 1.95397 2.08317 2.10252 2.09686 2.09800 2.09332 2.09184 2.09475 2.09644 2.09197 2.07499 2.10097 2.10722 2.07834 2.09787 2.10698 2.07871 2.08111 2.12336 0.67609 2.95031 -1.58520 1.86142 -1.31843 -1.80029 0.45506 2.71917 -3.11442 1.08198 -1.03418 0.92905 -1.15773 3.00929 -1.33295 2.86345 0.74729 1.43777 -2.70617 -0.65744 3.08567 -1.10773 1.00008 1.05141 3.14120 -1.03418 -1.13727 0.95252 3.06033 3.10292 1.00959 -1.09288 -1.08944 3.10042 0.99794 1.09698 -0.99635 -3.09882 3.09678 -0.03664 -0.00669 -3.14010 -3.10719 0.04103 -0.00415 -3.13912 0.01210 -3.13436 -3.13767 -0.00094 0.00926 -3.13298 -3.13894 0.00201 3.13402 -0.00695 -0.00268 3.13953 3.13849 -0.00372 -0.00245 3.13852 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00019 0.00000 -0.00012 -0.00018 0.00003 -0.00008 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 -0.00006 -0.00003 0.00002 0.00002 0.00002 0.00019 0.00010 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00042 -0.00042 -0.00001 0.00006 -0.00026 -0.00027 -0.00022 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00007 -0.00007 -0.00007 -0.00012 -0.00061 -0.00059 -0.00063 -0.00041 -0.00041 -0.00036 -0.00042 -0.00042 -0.00037 -0.00037 -0.00038 -0.00032 0.00021 0.00019 0.00023 0.00030 0.00028 0.00032 0.00025 0.00023 0.00027 0.00001 0.00005 -0.00006 -0.00002 -0.00006 -0.00003 0.00001 0.00004 0.00006 0.00002 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00019 0.00003 0.00004 -0.00009 0.00001 -0.00008 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00006 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00016 0.00020 0.00019 -0.00017 -0.00032 -0.00002 0.00000 0.00003 0.00004 0.00007 0.00000 0.00009 0.00012 0.00006 0.00008 0.00011 0.00005 0.00006 0.00004 0.00007 -0.00015 -0.00013 -0.00015 -0.00016 -0.00015 -0.00017 -0.00015 -0.00014 -0.00015 0.00008 0.00005 0.00005 0.00005 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 -0.00010 0.00018 0.00005 0.00017 0.00001 0.00002 -0.00015 -0.00024 -0.00007 -0.00011 0.00005 -0.00014 -0.00003 0.00002 0.00013 0.00011 0.00011 -0.00005 -0.00006 0.00008 0.00008 -0.00004 -0.00003 0.00000 0.00003 0.00038 0.00003 -0.00007 -0.00027 0.00004 -0.00015 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00008 0.00000 -0.00001 -0.00009 0.00002 0.00004 0.00001 0.00020 0.00006 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00006 0.00003 0.00002 0.00000 -0.00007 -0.00001 -0.00001 0.00003 -0.00003 0.00010 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00025 -0.00023 -0.00024 -0.00017 -0.00025 -0.00028 -0.00027 -0.00019 0.00003 0.00006 -0.00005 0.00007 0.00011 -0.00001 0.00000 0.00004 -0.00007 -0.00055 -0.00055 -0.00056 -0.00056 -0.00054 -0.00051 -0.00058 -0.00057 -0.00053 -0.00053 -0.00051 -0.00048 0.00029 0.00024 0.00028 0.00035 0.00030 0.00034 0.00029 0.00024 0.00029 0.00004 -0.00005 0.00012 0.00003 0.00010 -0.00002 0.00002 -0.00010 -0.00018 -0.00005 -0.00008 0.00004 -0.00011 -0.00004 0.00001 0.00009 0.00008 0.00009 -0.00005 -0.00004 0.00006 0.00006 -0.00001 -0.00002 3.70647 3.51699 4.48186 3.46770 3.90016 3.28355 3.55057 2.84678 2.89933 2.89326 2.09565 2.08929 2.08612 2.08637 2.08869 2.08369 2.08621 2.07648 2.07711 2.67732 2.67591 2.66896 2.06879 2.67074 2.06612 2.66784 2.06640 2.66511 2.06612 1.74260 2.04526 1.75333 1.73237 2.07476 2.07794 1.71284 2.09797 1.91769 1.81884 1.87078 1.99029 1.92772 1.93199 1.91428 1.94666 1.92794 1.88686 1.89291 1.89391 1.91456 1.93190 1.92958 1.89709 1.89342 1.89651 1.97146 1.88220 1.88781 1.89497 1.87468 1.95407 2.08317 2.10249 2.09688 2.09799 2.09332 2.09184 2.09475 2.09642 2.09200 2.07497 2.10097 2.10723 2.07832 2.09789 2.10697 2.07870 2.08110 2.12338 0.67585 2.95008 -1.58544 1.86124 -1.31868 -1.80057 0.45479 2.71897 -3.11439 1.08205 -1.03423 0.92912 -1.15763 3.00928 -1.33295 2.86349 0.74722 1.43722 -2.70672 -0.65801 3.08511 -1.10827 0.99957 1.05083 3.14064 -1.03471 -1.13779 0.95201 3.05985 3.10321 1.00983 -1.09260 -1.08909 3.10071 0.99829 1.09728 -0.99611 -3.09853 3.09682 -0.03669 -0.00656 -3.14007 -3.10708 0.04100 -0.00413 -3.13923 0.01192 -3.13441 -3.13775 -0.00090 0.00914 -3.13302 -3.13892 0.00210 3.13410 -0.00686 -0.00273 3.13949 3.13855 -0.00366 -0.00247 3.13850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.003970 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.670645e-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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 10 5 11 5 6 10 7 8 9 17 18 19 20 21 22 23 24 25 12 13 14 26 15 27 16 28 16 29 1.9614 1.8611 2.3715 1.835 2.0639 1.7377 1.8789 1.5065 1.5343 1.531 1.109 1.1056 1.1039 1.1041 1.1053 1.1026 1.104 1.0988 1.0992 1.4168 1.416 1.4123 1.0948 1.4133 1.0933 1.4118 1.0935 1.4103 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 3 3 3 4 4 6 5 6 6 6 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 2 2 2 5 5 24 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 3 5 5 5 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 4 6 10 6 10 10 7 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 99.8486 117.1848 100.4586 99.2623 118.874 119.0549 98.1381 120.1933 109.8721 104.2117 107.188 114.0371 110.4513 110.6956 109.6814 111.5338 110.4621 108.1082 108.4577 108.513 109.6947 110.69 110.5605 108.6936 108.4843 108.6623 112.9603 107.8427 108.164 108.572 107.4131 111.9544 119.3566 120.4655 120.1414 120.2064 119.9384 119.8535 120.0206 120.1171 119.8613 118.888 120.3767 120.7347 119.0799 120.1992 120.7209 119.1016 119.2391 121.6593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 3 4 10 3 3 3 4 4 4 6 6 6 5 5 5 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 3 3 13 13 3 3 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 11 11 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 6 10 12 13 7 7 7 2 24 25 2 24 25 2 24 25 8 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 38.7373 169.0401 -90.8255 106.6514 -75.5405 -103.1492 26.0728 155.7967 -178.443 61.9931 -59.254 53.2308 -66.3332 172.4198 -76.3725 164.0635 42.8165 82.378 -155.052 -37.6687 176.7957 -63.4682 57.3002 60.2416 179.9777 -59.2539 -65.1606 54.5755 175.3439 177.7845 57.8455 -62.6173 -62.4203 177.6408 57.1779 62.8525 -57.0864 -177.5493 177.4321 -2.0992 -0.3832 -179.9145 -178.0286 2.3507 -0.2377 -179.8584 0.6932 -179.5857 -179.7751 -0.054 0.5304 -179.5066 -179.848 0.115 179.5663 -0.3983 -0.1538 179.8816 179.8223 -0.2132 -0.1405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.5671609999999 AuxInfo=1/0/N:8,9,14,15,12,13,10,7,16,11,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.4,15.1/rA:29BrClSS1P4OCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s6;s7;s7;s2s5;s3;s11;s11;s12;s13;s1s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.911042 0.000000 6.461597 4.738954 0.000000 7.136233 3.639757 3.525840 0.000000 7.068678 2.936176 2.132759 1.962609 0.000000 8.643244 3.171774 3.008617 3.006403 1.633879 0.000000 9.596188 4.475550 3.578464 3.519952 2.666493 1.417010 0.000000 9.362248 5.527302 3.020579 4.100355 3.115380 2.395930 1.521079 0.000000 10.961608 5.064358 4.871024 4.864206 3.961384 2.396064 1.521140 2.520304 0.000000 6.681974 1.770889 3.119197 3.155054 1.813180 2.646886 4.028368 4.633218 4.959158 0.000000 4.679695 5.018560 1.781901 3.835084 2.955474 4.338052 5.131268 4.737115 6.479254 3.319829 0.000000 4.161490 4.999697 2.757736 4.755652 3.682419 4.983876 5.998876 5.734401 7.206717 3.322003 1.394782 0.000000 4.161224 5.820422 2.758305 3.866812 3.682269 5.178463 5.799504 5.366439 7.258589 4.288203 1.394976 2.415911 0.000000 2.855574 5.787693 4.058001 5.546910 4.817537 6.233393 7.276362 7.048634 8.520354 4.291402 2.415927 1.394854 2.789593 0.000000 2.855267 6.510055 4.058514 4.806874 4.817613 6.390212 7.113023 6.752765 8.564409 5.076558 2.416218 2.789861 1.394898 2.416024 0.000000 1.889748 6.495439 4.571851 5.569139 5.294802 6.845077 7.762230 7.486240 9.127173 5.077904 2.789950 2.416093 2.416061 1.394863 1.395031 0.000000 9.719644 4.684889 4.083078 3.088801 2.914741 2.055733 1.095050 2.150858 2.128519 4.418080 5.457758 6.440195 5.893890 7.623259 7.167834 7.941523 0.000000 10.331475 6.497066 4.018694 4.958973 4.177323 3.331603 2.153252 1.097183 2.656240 5.706582 5.726449 6.762707 6.265501 8.070853 7.659120 8.461991 2.572761 0.000000 8.678958 5.710772 2.624434 3.624906 2.962995 2.820133 2.175014 1.091831 3.455296 4.662431 4.173827 5.343293 4.573210 6.570617 5.961330 6.831446 2.403569 1.733183 0.000000 9.206437 5.590780 2.745840 4.687917 3.297297 2.605091 2.183719 1.093363 2.901760 4.526620 4.527182 5.353926 5.370897 6.721836 6.735454 7.316823 3.070384 1.757029 1.807154 0.000000 11.754807 6.098890 5.557592 5.507542 4.816601 3.354839 2.174923 2.794143 1.094134 5.977633 7.220445 8.055371 7.898599 9.375147 9.240910 9.907027 2.480448 2.481985 3.692838 3.314508 0.000000 11.255559 4.673322 5.493427 4.929477 4.201274 2.642919 2.161512 3.469954 1.095374 4.955871 6.960881 7.600605 7.734070 8.856833 8.971785 9.476716 2.469662 3.691333 4.297444 3.871516 1.778263 0.000000 11.058188 5.222214 4.882352 5.505512 4.252330 2.670669 2.168100 2.787423 1.095674 5.003244 6.530513 7.111790 7.471047 8.466020 8.770110 9.211107 3.051735 2.961755 3.838758 2.741589 1.779756 1.757466 0.000000 5.689922 2.336076 3.391090 3.359446 2.434187 3.625134 4.946720 5.417294 5.989231 1.091495 2.986390 2.760123 3.816909 3.459378 4.349713 4.197499 5.237673 6.508187 5.270192 5.312402 6.978600 6.001881 6.061109 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5.575256 7.151356 7.766179 7.387343 9.256905 5.973243 3.395059 3.876784 2.145159 3.407230 1.087024 2.164730 7.697517 8.226782 6.502957 7.477216 9.866342 9.661896 9.549069 5.246096 6.527118 4.963904 2.448798 4.316042 0.000000 0.5855153 0.1162431 0.1080065 -9.97784 -9.96976 -9.96765 -9.96032 -9.93871 -9.93729 -9.93573 -9.93514 -9.88986 -9.88964 -9.18713 -7.71593 -7.65292 -7.01357 -6.99868 -6.99800 -6.45577 -5.73861 -5.73438 -5.72433 -5.67807 -5.66586 -5.66507 -4.67243 -4.67161 -4.66910 -0.99750 -0.83707 -0.82192 -0.79268 -0.75810 -0.73097 -0.71641 -0.69874 -0.65741 -0.64043 -0.63589 -0.58737 -0.58126 -0.55885 -0.50949 -0.49119 -0.46344 -0.45213 -0.44831 -0.44093 -0.42799 -0.41978 -0.41118 -0.40724 -0.39167 -0.38137 -0.37378 -0.36319 -0.35836 -0.35445 -0.34311 -0.33395 -0.32911 -0.31915 -0.29807 -0.28840 -0.27230 -0.27002 -0.26507 -0.26157 -0.25849 -0.24254 -0.23514 -0.21331 -0.20622 -0.08645 -0.06824 -0.05559 -0.04222 -0.02630 0.00013 0.02034 0.03041 0.03601 0.04434 0.05016 0.05494 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22.66419 22.76903 41.49405 166.71744 191.52496 191.70015 217.58042 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 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3.165642 3.831588 2.627637 1.792813 1.792658 0.000000 6.998851 2.433995 3.329947 3.643044 2.460219 3.689824 5.070282 5.838358 5.939466 1.098838 3.558143 3.576248 4.535677 4.566208 5.346126 5.343046 5.155291 6.868145 5.571111 6.006155 6.948619 5.714604 6.135070 0.000000 8.492261 2.438697 3.282354 4.290844 2.444245 2.726424 4.226946 5.048007 4.773509 1.099166 4.347149 4.620069 5.431366 5.865355 6.520811 6.688163 4.650550 6.095064 5.086733 4.981044 5.861663 4.572965 4.725354 1.821739 0.000000 5.096554 5.734995 2.936117 5.348424 4.312992 5.588915 6.807171 6.846359 7.958763 4.056242 2.180351 1.094759 3.445908 2.175442 3.929299 3.426774 7.059338 7.890745 6.215659 6.774623 8.899350 8.125650 7.945169 3.312730 4.175783 0.000000 5.097132 6.484722 2.964472 3.294868 3.652070 4.832144 5.114100 4.691149 6.638279 5.103116 2.180424 3.445922 1.093346 3.931761 2.175214 3.426618 4.938526 5.344246 3.641346 5.166169 7.153831 7.106193 7.028875 4.975502 5.647524 4.349171 0.000000 3.025203 7.370977 4.994359 6.435441 6.118352 7.657535 8.737836 8.738257 10.027938 5.977012 3.445513 2.180000 3.931899 1.093494 3.453949 2.183286 8.758769 9.691879 7.927502 8.840700 10.895973 10.164390 10.168269 5.030791 6.376093 2.510270 5.025243 0.000000 3.026898 7.952268 5.008399 4.843806 5.658847 7.113155 7.482796 7.168033 9.004354 6.719432 3.442578 3.927875 2.178838 3.453940 1.093346 2.181710 7.145508 7.752744 6.113991 7.673403 9.511945 9.356108 9.460705 6.240555 7.414740 5.022628 2.507642 4.356088 0.000000 0.5136593 0.1039496 0.0975361 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= 209 209 209 209 211 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= 9453 NPrTT= 44016 LenC2= 8157 LenP2D= 23933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 9.78D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 205 206 206 207 208 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2073.53224452062 -2073.53986017564 -0.007615655018 -2073.81266639565 -0.272806220014 -2073.85028158683 -0.037615191179 -2073.90043914640 -0.050157559569 -2073.90512333409 -0.004684187686 -2073.90553584955 -0.000412515465 -2073.90560964805 -0.000073798496 -2073.90561331306 -0.000003665014 -2073.90561428818 -0.000000975120 -2073.90561438040 -0.000000092219 -2073.90561438377 -0.000000003374 -2073.90561438450 -0.000000000728 -2073.90561438464 -0.000000000140 -2073.90561438463 0.000000000015 -2073.90561438 15 2.059742147687e+03 -8.166803650134e+03 2.399817710885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665104. IVT= 165119 IEndB= 165119 NGot= 402653184 MDV= 112311971 LenX= 112311971 LenY= 112263569 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.33762045e-02 7.23348137e-01 -1.06981455e+00 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 17 16 16 15 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023747752 -0.006481569 0.004392716 -0.019267796 -0.035777721 0.011099992 0.004337133 0.042135062 -0.033306643 0.008968967 0.004243916 0.050720611 0.018453545 -0.020929358 0.016776019 -0.027411409 -0.027296823 -0.037079266 -0.026301214 0.027912313 0.006321745 -0.012785459 0.015980656 0.006650569 0.001144358 -0.012105419 -0.005309708 0.015754848 -0.001355659 -0.022413368 0.004611348 -0.002290493 0.002108302 0.000938001 -0.005071266 -0.008892724 -0.001519806 0.007959766 0.008022217 0.005640196 -0.008926149 -0.010865929 0.005983222 0.006196350 0.010994672 -0.008961206 0.002641352 -0.000818779 0.001882592 -0.000065453 0.010466738 -0.005875553 0.003142763 -0.000240782 0.008078458 0.001701458 0.000432862 0.003341042 -0.001509618 -0.005214434 -0.001928068 0.004794619 0.003088053 -0.002427353 -0.004948265 0.002994637 0.000352613 0.001719917 -0.006528136 0.004678680 0.005312809 0.002012944 -0.000919535 0.003468023 -0.004557591 -0.003333369 -0.000263526 -0.004034264 -0.004045393 0.001751712 0.001957466 0.003596943 -0.002938670 -0.002415802 0.003266462 0.000999273 0.003637881 0.050720611 0.013631414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2073.95446369254 -2073.95449490002 -0.000031207476 -2073.95449490489 -0.000000004872 -2073.95449496666 -0.000000061764 -2073.95449497215 -0.000000005498 -2073.95449497797 -0.000000005819 -2073.95449497816 -0.000000000187 -2073.95449497822 -0.000000000054 -2073.95449497821 0.000000000010 -2073.95449498 9 2.058117265158e+03 -8.000796945611e+03 2.317998398101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665104. IVT= 165119 IEndB= 165119 NGot= 402653184 MDV= 112311971 LenX= 112311971 LenY= 112263569 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= 24090 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712089 -88.109520 -88.074545 -76.478211 -18.805320 -9.986834 -9.979310 -9.973361 -9.961614 -9.938535 -9.937692 -9.936200 -9.935857 -9.896998 -9.896651 -9.190437 -7.709761 -7.674905 -7.017058 -7.002358 -7.001702 -6.451158 -5.732495 -5.729156 -5.719007 -5.701046 -5.688240 -5.686966 -4.668481 -4.667034 -4.665549 -0.950865 -0.818225 -0.797230 -0.768815 -0.734252 -0.715302 -0.706695 -0.691189 -0.645955 -0.637667 -0.633578 -0.578755 -0.562793 -0.546161 -0.510683 -0.472006 -0.456927 -0.439602 -0.433716 -0.429728 -0.417531 -0.411940 -0.404284 -0.400587 -0.379805 -0.374902 -0.368062 -0.354156 -0.350291 -0.349221 -0.337165 -0.328081 -0.324931 -0.317030 -0.295063 -0.290385 -0.274412 -0.271459 -0.264064 -0.258277 -0.255451 -0.240088 -0.225454 -0.223998 -0.218014 -0.118011 -0.068033 -0.063101 -0.060949 -0.055986 -0.034877 -0.024082 0.007102 0.031051 0.039457 0.047264 0.053293 0.074429 0.079169 0.093366 0.101655 0.104660 0.106245 0.114859 0.127398 0.136568 0.146390 0.152416 0.159422 0.161068 0.171515 0.181393 0.186257 0.188496 0.194185 0.201059 0.211117 0.234800 0.239449 0.258856 0.261275 0.265717 0.276075 0.281608 0.284038 0.308614 0.316408 0.318295 0.324804 0.328054 0.331899 0.344893 0.350626 0.353465 0.360811 0.364730 0.377905 0.384400 0.390328 0.394676 0.397337 0.399165 0.409092 0.439761 0.442034 0.452100 0.458620 0.464705 0.485745 0.501278 0.509102 0.549190 0.552441 0.573104 0.585641 0.589609 0.604990 0.607319 0.620025 0.646269 0.653009 0.666796 0.689311 0.694801 0.704699 0.730089 0.750772 0.776493 0.787654 0.804696 0.831386 0.856091 0.863696 0.899639 0.910440 0.914633 0.925975 0.930610 0.949698 0.967752 1.013599 1.015350 1.041497 1.061169 1.080659 1.082923 1.098949 1.122532 1.136362 1.163472 1.181046 1.227819 1.258407 1.315855 1.438482 1.570657 4.602349 4.689002 4.751442 5.123148 5.131568 5.150714 5.161258 5.188013 5.216491 5.880010 5.881347 5.892430 6.270093 7.256438 7.295830 7.543027 8.634626 22.257136 22.457070 22.477724 22.498328 22.538862 22.603058 22.613202 22.618677 22.650828 22.746527 41.452318 166.643968 191.488475 191.652152 217.502013 137.017154 121.096129 121.096309 106.132033 29.118260 15.955796 15.957594 15.961664 15.956482 15.955150 15.955106 15.955138 15.955078 15.956197 15.956418 21.398702 18.393752 18.393252 20.479055 20.498186 20.499046 15.604105 17.454934 17.460309 17.473822 17.449083 17.469036 17.470660 14.667703 14.671154 14.673554 2.561266 1.412677 2.407605 1.094188 1.809392 1.571495 1.620817 2.047106 2.144608 2.013053 1.443193 1.470723 1.812688 1.539573 1.763424 1.221314 1.486133 1.355231 1.179381 1.344122 1.450477 1.290282 1.198531 1.676321 1.548555 1.568558 1.129288 1.149039 1.326037 1.333208 1.342686 1.553056 1.255173 1.503868 1.794842 1.290050 2.345309 2.311550 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2.790623 2.751550 2.668136 2.821496 2.688559 2.908556 5.002037 11.869838 11.483196 11.493500 13.858208 13.844074 13.843215 13.838199 13.811259 13.761535 16.513344 16.517752 16.621111 25.367828 15.513177 29.547716 17.583441 34.738506 57.401756 57.413539 57.399897 57.395660 57.407730 57.391223 57.385504 57.384796 57.394399 57.381444 105.849849 431.462942 494.999968 495.219001 561.701996 2.058117265158D+03 PT4006.400S 2017-06-16T19:34:11.000+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 Cl S S P O C C C C C C C C C C H H H H H H H H H H H H H 0.051581 0.057317 0.121076 -0.168489 0.386802 -0.449018 0.047581 -0.705323 -0.690009 -0.775150 -0.258036 -0.201085 -0.185359 -0.167770 -0.150849 -0.236624 0.235421 0.226222 0.250275 0.234172 0.212888 0.241566 0.221587 0.328899 0.310199 0.268245 0.275074 0.259119 0.259688 0.00000 -9.98683 -9.97931 -9.97336 -9.96161 -9.93853 -9.93769 -9.93620 -9.93586 -9.89700 -9.89665 -9.19044 -7.70976 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21470 0.78467 0.99489 1.36179 1.30160 0.22878 0.54659 0.48810 0.00985 0.02257 0.02135 0.74385 1.22401 0.97430 1.01204 1.08953 0.92219 1.79786 1.79076 1.79821 0.22794 0.22874 0.22792 0.85887 0.76542 0.86302 0.85779 0.74034 0.86904 0.74112 1.22723 0.97934 1.00720 1.07593 0.92322 1.79029 1.80428 1.79858 0.21204 0.21064 0.21176 0.59551 0.76305 0.68614 0.33020 0.86021 0.72797 0.74115 1.22721 0.97913 1.00871 1.08252 0.93680 1.80263 1.80526 1.78481 0.21115 0.21093 0.21386 0.73828 0.77026 0.51511 0.86672 0.92557 0.39284 0.74238 1.22709 0.95683 1.02471 1.00347 0.63631 1.82652 1.83011 1.83092 0.16711 0.16575 0.16341 0.50198 0.55634 0.59088 0.39209 0.43037 0.44566 1.13251 0.85932 0.94283 0.96737 1.00162 1.19019 1.18216 0.32216 0.43604 0.44895 1.17455 0.81411 0.75335 0.52879 0.81874 0.80156 0.88816 0.02450 0.03281 0.13155 1.17424 0.81436 0.72827 0.67547 0.92759 0.86328 0.92629 0.21840 0.11509 0.21170 1.17424 0.81433 0.72790 0.68361 0.85723 0.93066 0.92809 0.11505 0.21785 0.21403 1.17442 0.81412 0.72109 0.87131 0.92875 0.78443 0.90483 0.22259 0.10152 0.19712 1.17444 0.81408 0.74159 0.61649 0.83022 0.85779 0.87797 0.03147 0.17220 0.10492 1.17443 0.81406 0.75896 0.52332 0.89195 0.82318 0.88445 -0.05931 0.18258 0.22358 1.17444 0.81404 0.76243 0.51135 0.91000 0.82674 0.85762 0.06216 0.20424 0.05288 1.17440 0.81410 0.75744 0.50994 0.91620 0.83757 0.85913 0.06944 0.17926 0.04893 1.17440 0.81410 0.75826 0.51164 0.88885 0.83158 0.89238 -0.04962 0.15771 0.18709 1.17456 0.81402 0.75215 0.65748 0.77724 0.86483 0.87452 0.01201 0.17259 0.10128 0.51240 0.25440 0.50721 0.27941 0.50895 0.25582 0.50740 0.26655 0.50699 0.28534 0.50862 0.25038 0.50805 0.26712 0.50147 0.19154 0.49918 0.18132 0.51262 0.22794 0.51118 0.21775 0.51141 0.23168 0.51118 0.23096 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 Cl S S P O C C C C C C C C C C H H H H H H H H H H H H H 0.025100 0.008177 0.055293 -0.212904 0.508064 -0.483139 0.031873 -0.654690 -0.662981 -0.720185 -0.221164 -0.217195 -0.175916 -0.166401 -0.166382 -0.200671 0.233191 0.213376 0.235236 0.226052 0.207662 0.240997 0.224838 0.306993 0.319501 0.259440 0.271062 0.256911 0.257862 0.00000 -4.95586724e-01 4.64565610e-01 -7.22267556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2597 1.1808 -1.8358 2.5202 -129.6530 -135.1903 -136.1570 -9.3836 -2.9025 9.4152 4.0138 -1.5235 -2.4902 -9.3836 -2.9025 9.4152 -124.0298 90.5583 -34.1279 -6.8825 40.3462 -9.6726 -3.5008 21.1962 -9.7572 9.8829 -8241.6778 -1917.4089 -1006.9554 -473.8326 -276.6839 -341.9285 5.2956 -192.3743 12.7275 -1705.6592 -1531.1370 -461.7232 45.6074 -70.3677 -96.6833 0 -2073.954495 5.477E-9 1.565E-5 2.9841297,-1.1326965,-1.8514332,-6.976472,-2.1579523,6.9999935 C01 [X(C10H13Br1Cl1O1P1S2)] -0.4955867 0.4645656 -0.7222676 @ 0.000000313 0.000013219 0.000002388 0.000004814 -0.000002468 0.000004899 0.000005580 0.000021787 -0.000036403 0.000000373 0.000002931 0.000002477 -0.000077713 -0.000007826 0.000007286 0.000040450 0.000019084 0.000048546 0.000026203 -0.000046032 -0.000029065 -0.000002672 -0.000004488 0.000005536 -0.000019195 -0.000003158 0.000007871 0.000025676 -0.000007123 -0.000022514 0.000025854 -0.000004714 0.000019904 -0.000010913 0.000013104 -0.000009075 -0.000011890 0.000003585 0.000002246 0.000010724 0.000003252 0.000013501 0.000002966 0.000011400 -0.000001351 -0.000011060 0.000009973 -0.000007212 -0.000000954 -0.000005978 -0.000002094 -0.000006011 -0.000007760 -0.000006712 -0.000007213 -0.000001077 -0.000001772 -0.000002465 -0.000004500 -0.000002864 0.000001756 -0.000011788 -0.000006438 0.000002557 -0.000008688 -0.000001523 0.000003961 -0.000010192 -0.000001769 -0.000000857 -0.000000073 0.000006967 -0.000000958 -0.000000041 0.000005930 0.000003508 0.000006200 0.000003030 -0.000002066 0.000003755 -0.000003636 0.000002199 0.000010829 0.000001645 -0.000002967 0.000006787 0.000000201 346.5671609999999 AuxInfo=1/0/N:14,15,12,13,16,11,1,3;8,9,10,7,2,6,5,4/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;8.1/rA:29BrClS1S1POCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s7;s2s5;s3;s11;s11;s12;s13;s1s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000090503 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13BrClOPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.5671609999999 0 1 AuxInfo=1/0/N:14,15,12,13,16,11,1,3;8,9,10,7,2,6,5,4/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;8.1/rA:29BrClS1S1POCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s7;s2s5;s3;s11;s11;s12;s13;s1s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22562.inp" -scrdir="/scratch/" chk=000090503-Freq.chk nprocshared=4 mem=3GB #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 000090503 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 35 32 32 31 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000406 0.000074 0.100986 0.031595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.371985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.7267875794 219 479 219 76 76 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 0 346.5671609999999 AuxInfo=1/0/N:14,15,12,13,16,11,1,3;8,9,10,7,2,6,5,4/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;8.1/rA:29BrClS1S1POCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s7;s2s5;s3;s11;s11;s12;s13;s1s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.029789 0.000000 6.602829 5.035212 0.000000 6.927389 3.937275 3.788938 0.000000 7.439826 3.117994 2.371499 2.063916 0.000000 9.078136 3.554439 3.184309 3.277681 1.737724 0.000000 9.805198 4.687516 4.132389 3.595611 2.814700 1.506532 0.000000 9.665951 5.962190 3.937874 4.228414 3.490636 2.488973 1.534258 0.000000 11.260871 5.059528 5.374631 4.893618 4.012287 2.397125 1.531025 2.571304 0.000000 7.837118 1.861093 3.253992 3.399466 1.878862 2.733894 4.147060 5.054572 4.893328 0.000000 4.768618 5.641077 1.835013 3.824350 3.237277 4.610880 5.481663 5.317194 6.859463 3.966216 0.000000 4.242041 5.936200 2.814898 4.817901 4.153717 5.584833 6.646969 6.602376 7.934495 4.293380 1.416785 0.000000 4.244667 6.357297 2.829726 3.632969 3.778667 5.169824 5.724928 5.434639 7.215086 4.883160 1.416035 2.455039 0.000000 2.921225 6.877720 4.136508 5.517222 5.278153 6.827829 7.815970 7.759116 9.160631 5.410623 2.452645 1.412346 2.838416 0.000000 2.922038 7.236721 4.146285 4.505817 4.981118 6.487272 7.041828 6.788306 8.538995 5.884330 2.450529 2.834546 1.413298 2.464177 0.000000 1.961376 7.456439 4.641566 5.363515 5.603137 7.194396 7.965850 7.818129 9.407584 6.093614 2.807243 2.431938 2.433911 1.411769 1.410321 0.000000 9.550741 4.619450 4.533643 2.960647 2.862414 2.118222 1.108969 2.184667 2.184927 4.309957 5.578072 6.770706 5.609870 7.809818 6.818828 7.809951 0.000000 10.411640 6.820178 4.978412 4.887331 4.469946 3.447694 2.172306 1.105610 2.827725 6.067320 6.253590 7.585111 6.203813 8.682292 7.500163 8.625082 2.552942 0.000000 8.675805 6.056714 3.339800 3.725712 3.209221 2.787871 2.194534 1.103935 3.528557 4.957151 4.484727 5.838791 4.444231 6.909195 5.773722 6.861094 2.512348 1.788785 0.000000 10.021391 6.270926 3.876118 5.019092 3.883525 2.722145 2.181108 1.104059 2.831508 5.216490 5.472391 6.667864 5.796002 7.913954 7.192256 8.119722 3.101241 1.792833 1.792096 0.000000 11.937745 6.008967 6.212097 5.471229 4.892088 3.379546 2.169407 2.844164 1.105300 5.922424 7.641364 8.798297 7.846810 9.983758 9.149612 10.119740 2.538304 2.652817 3.846524 3.216398 0.000000 11.465202 4.418209 5.789231 4.906751 4.088766 2.615267 2.180084 3.520737 1.102643 4.637893 7.183865 8.152647 7.595145 9.352252 8.863534 9.649543 2.514964 3.839542 4.358286 3.826582 1.794086 0.000000 11.619448 5.426796 5.376050 5.618410 4.389530 2.655253 2.179449 2.816387 1.103975 5.084975 7.029795 8.038819 7.540144 9.343163 8.913595 9.711034 3.102651 3.165642 3.831589 2.627637 1.792812 1.792658 0.000000 6.998852 2.433994 3.329947 3.643045 2.460219 3.689824 5.070282 5.838358 5.939465 1.098837 3.558143 3.576249 4.535678 4.566209 5.346126 5.343047 5.155291 6.868144 5.571111 6.006155 6.948619 5.714604 6.135070 0.000000 8.492261 2.438698 3.282355 4.290845 2.444246 2.726424 4.226946 5.048007 4.773508 1.099167 4.347149 4.620069 5.431366 5.865356 6.520812 6.688163 4.650550 6.095064 5.086733 4.981044 5.861663 4.572965 4.725355 1.821739 0.000000 5.096554 5.734995 2.936116 5.348424 4.312992 5.588914 6.807170 6.846359 7.958762 4.056241 2.180350 1.094760 3.445907 2.175442 3.929299 3.426774 7.059338 7.890745 6.215658 6.774622 8.899350 8.125650 7.945169 3.312730 4.175783 0.000000 5.097132 6.484721 2.964472 3.294868 3.652069 4.832144 5.114100 4.691149 6.638279 5.103117 2.180424 3.445921 1.093346 3.931761 2.175214 3.426618 4.938526 5.344246 3.641345 5.166169 7.153832 7.106193 7.028875 4.975503 5.647524 4.349170 0.000000 3.025203 7.370977 4.994358 6.435441 6.118352 7.657534 8.737836 8.738257 10.027937 5.977012 3.445513 2.180000 3.931898 1.093494 3.453949 2.183286 8.758769 9.691878 7.927501 8.840699 10.895973 10.164390 10.168269 5.030791 6.376093 2.510269 5.025242 0.000000 3.026898 7.952268 5.008399 4.843806 5.658846 7.113155 7.482795 7.168033 9.004354 6.719432 3.442578 3.927874 2.178838 3.453940 1.093345 2.181710 7.145508 7.752744 6.113991 7.673403 9.511945 9.356108 9.460705 6.240555 7.414740 5.022628 2.507642 4.356088 0.000000 C10H13BrClOPS2 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 0 346.5671609999999 AuxInfo=1/0/N:14,15,12,13,16,11,1,3;8,9,10,7,2,6,5,4/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;8.1/rA:29BrClS1S1POCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s7;s2s5;s3;s11;s11;s12;s13;s1s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5136593 0.1039496 0.0975361 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= 9453 NPrTT= 44016 LenC2= 8157 LenP2D= 23933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 9.78D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2073.58747578898 -2073.49455443081 0.092921358172 -2073.82569117970 -0.331136748885 -2073.80832465801 0.017366521686 -2073.94976417485 -0.141439516844 -2073.95304927494 -0.003285100088 -2073.95398585104 -0.000936576100 -2073.95434996501 -0.000364113969 -2073.95436418382 -0.000014218805 -2073.95436973398 -0.000005550162 -2073.95437040410 -0.000000670118 -2073.95437044717 -0.000000043072 -2073.95437045117 -0.000000004002 -2073.95437045269 -0.000000001522 -2073.95437045261 0.000000000082 -2073.95437045270 -0.000000000086 -2073.95437045 16 2.058118035261e+03 -8.000798617014e+03 2.317999423721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295665460. IVT= 165475 IEndB= 165475 NGot= 402653184 MDV= 112311615 LenX= 112311615 LenY= 112263213 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= 24090 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= 402652671 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295508929. 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= 24090 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. 89 vectors produced by pass 0 Test12= 1.21D-14 1.11D-09 XBig12= 6.48D+02 1.14D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.21D-14 1.11D-09 XBig12= 2.32D+02 1.80D+00. 87 vectors produced by pass 2 Test12= 1.21D-14 1.11D-09 XBig12= 1.63D+00 1.58D-01. 87 vectors produced by pass 3 Test12= 1.21D-14 1.11D-09 XBig12= 1.04D-03 4.18D-03. 65 vectors produced by pass 4 Test12= 1.21D-14 1.11D-09 XBig12= 2.44D-07 7.76D-05. 11 vectors produced by pass 5 Test12= 1.21D-14 1.11D-09 XBig12= 2.77D-11 8.85D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.11D-09 XBig12= 6.98D-15 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.72D-15 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.106 1.531 159.087 -2.824 4.964 171.128 515.868 -7.497 285.145 -24.563 -6.658 455.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1721.500S 2017-06-16T19:41:52.000+02:00 -100.71209 -88.10948 -88.07453 -76.47818 -18.80531 -9.98684 -9.97931 -9.97337 -9.96160 -9.93852 -9.93768 -9.93619 -9.93585 -9.89700 -9.89666 -9.19044 -7.70973 -7.67489 -7.01706 -7.00236 -7.00170 -6.45114 -5.73246 -5.72912 -5.71897 -5.70103 -5.68822 -5.68695 -4.66846 -4.66701 -4.66553 -0.95086 -0.81821 -0.79723 -0.76881 -0.73425 -0.71530 -0.70669 -0.69119 -0.64595 -0.63766 -0.63359 -0.57875 -0.56279 -0.54615 -0.51068 -0.47199 -0.45693 -0.43960 -0.43372 -0.42972 -0.41753 -0.41194 -0.40429 -0.40058 -0.37980 -0.37490 -0.36806 -0.35416 -0.35029 -0.34922 -0.33716 -0.32808 -0.32494 -0.31702 -0.29506 -0.29038 -0.27441 -0.27147 -0.26406 -0.25827 -0.25544 -0.24007 -0.22544 -0.22398 -0.21801 -0.11801 -0.06802 -0.06309 -0.06094 -0.05598 -0.03486 -0.02406 0.00712 0.03107 0.03947 0.04729 0.05331 0.07444 0.07918 0.09337 0.10166 0.10466 0.10623 0.11486 0.12740 0.13657 0.14639 0.15242 0.15942 0.16107 0.17152 0.18139 0.18627 0.18851 0.19419 0.20107 0.21112 0.23483 0.23943 0.25887 0.26127 0.26572 0.27609 0.28161 0.28404 0.30863 0.31643 0.31829 0.32482 0.32807 0.33192 0.34490 0.35063 0.35347 0.36082 0.36473 0.37792 0.38441 0.39032 0.39468 0.39735 0.39916 0.40911 0.43979 0.44206 0.45209 0.45864 0.46468 0.48576 0.50128 0.50909 0.54931 0.55245 0.57311 0.58565 0.58962 0.60499 0.60735 0.62003 0.64626 0.65302 0.66683 0.68932 0.69480 0.70469 0.73009 0.75076 0.77650 0.78766 0.80471 0.83142 0.85611 0.86370 0.89963 0.91043 0.91464 0.92598 0.93061 0.94970 0.96775 1.01361 1.01534 1.04150 1.06117 1.08065 1.08292 1.09895 1.12252 1.13638 1.16348 1.18106 1.22780 1.25841 1.31586 1.43849 1.57066 4.60237 4.68904 4.75144 5.12317 5.13156 5.15071 5.16132 5.18805 5.21651 5.88003 5.88137 5.89245 6.27012 7.25647 7.29584 7.54307 8.63464 22.25715 22.45707 22.47773 22.49833 22.53887 22.60307 22.61319 22.61867 22.65084 22.74654 41.45233 166.64400 191.48849 191.65219 217.50201 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 Cl S S P O C C C C C C C C C C H H H H H H H H H H H H H 0.025105 0.008207 0.055225 -0.213084 0.508571 -0.483244 0.031812 -0.654617 -0.663035 -0.720270 -0.221190 -0.217208 -0.175923 -0.166368 -0.166415 -0.200719 0.233233 0.213367 0.235187 0.226043 0.207666 0.241008 0.224850 0.307008 0.319500 0.259462 0.271060 0.256905 0.257863 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 Br Cl S S P O C C C C C C C C C C 0.025105 0.008207 0.055225 -0.213084 0.508571 -0.483244 0.265045 0.019981 0.010489 -0.093762 -0.221190 0.042255 0.095137 0.090537 0.091447 -0.200719 0.00000 -5.14731768e-01 -5.09868166e-01 6.77527459e-01 3.18106250e+02 1.53112926e+00 1.59087283e+02 -2.82443377e+00 4.96447951e+00 1.71127713e+02 -15.2913 -6.5490 -4.1631 -0.0021 0.0008 0.0014 7.6092 23.0985 32.6050 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 -9.1833 23.0677 32.5655 34.2435 44.4205 62.4827 82.6787 97.3057 115.0412 123.8555 148.2951 177.7483 182.7721 188.0410 214.9483 228.5767 254.8497 298.2884 306.5344 313.3245 328.6688 392.8800 407.5207 420.5726 444.2671 462.9267 492.9119 519.9052 616.7544 638.5910 657.1561 698.7157 704.0639 727.6728 822.7890 827.5471 828.7330 838.0450 904.2836 926.2380 936.3182 953.6183 968.8290 985.1254 1052.1388 1067.6492 1095.8145 1102.3689 1142.0270 1154.0003 1179.3328 1183.4592 1230.8168 1283.1944 1323.4573 1333.8634 1353.4486 1377.6731 1379.1699 1381.0348 1396.1593 1448.6325 1453.6878 1461.6692 1467.8696 1483.4951 1565.0333 1566.4806 2988.0852 2992.7627 2994.3542 3070.7961 3085.0155 3092.4970 3098.4411 3107.2602 3149.5416 3161.8926 3169.4434 3174.2842 3181.4224 8.5234 9.1620 2.9131 4.4924 4.7661 6.2974 10.5583 10.5183 5.1041 7.9881 8.3138 1.0604 4.8056 3.7333 3.3393 1.4823 20.8547 4.7062 5.1873 4.2528 3.7287 8.3452 2.8832 4.0834 3.0613 8.9433 3.3089 7.9282 7.1431 7.1649 4.3899 4.2465 6.5805 8.2774 1.4272 2.7194 1.5881 1.5780 3.0429 1.2530 1.3076 1.3326 1.3744 6.3254 5.8660 2.0206 1.6403 1.3945 1.0482 2.0804 1.9496 1.1154 1.1295 1.2371 1.1726 1.4830 4.1461 4.2968 1.0821 1.2439 1.2159 2.1056 1.0495 1.0487 1.0479 1.0505 6.6835 7.1562 1.0358 1.0826 1.0388 1.0540 1.0990 1.0996 1.1004 1.1007 1.0893 1.0889 1.1121 1.0965 1.0979 0.0004 0.0029 0.0018 0.0031 0.0055 0.0145 0.0425 0.0587 0.0398 0.0722 0.1077 0.0197 0.0946 0.0778 0.0909 0.0456 0.7980 0.2467 0.2872 0.2460 0.2373 0.7589 0.2821 0.4256 0.3560 1.1292 0.4737 1.2626 1.6009 1.7215 1.1170 1.2215 1.9219 2.5824 0.5693 1.0972 0.6426 0.6529 1.4660 0.6333 0.6754 0.7140 0.7601 3.6168 3.8259 1.3570 1.1605 0.9985 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