Gaussian 09 GINC-KIMIK2068 CBGUSER 000224161 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.33549999999997 0 1 AuxInfo=1/0/N:14,15,9,10,12,13,11,1,2,3,4,7,8,5,6/E:(9,10,11)/CRV:5.3,6.3,12.1,13.1/rA:23BrClClClOOO1O1CCCC3C3CCHHHHHHHH/rB:;;;;;;;;s1s9;s2s3s4s9;s5s7s9;s6s8s10;s5;s6;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20548.inp" -scrdir="/scratch/" chk=000224161.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 35 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 14 14 14 15 15 15 10 11 11 11 12 14 13 15 12 13 10 11 12 16 13 17 18 19 20 21 22 23 1.9616 1.7571 1.7557 1.7607 1.3686 1.457 1.3722 1.456 1.2015 1.203 1.5301 1.5335 1.5323 1.138 1.5206 1.1258 1.0958 1.0944 1.095 1.0958 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 10 10 10 11 11 12 1 1 1 9 9 13 2 2 2 3 3 4 5 5 7 6 6 8 5 5 5 18 18 19 6 6 6 21 21 22 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 11 12 16 12 16 16 9 13 17 13 17 17 3 4 9 4 9 9 7 9 9 8 10 10 18 19 20 19 20 20 21 22 23 22 23 23 116.6721 116.6187 112.0936 111.2281 108.7446 109.2916 108.4137 106.8924 109.7329 107.0383 106.0558 113.1129 111.2113 109.3667 108.2622 108.3943 109.7936 108.0768 111.7691 110.4499 124.2273 108.8642 126.9057 123.787 109.0519 127.1558 102.259 108.714 110.1243 112.0865 112.0539 111.2013 102.4056 110.3295 108.377 112.0007 112.1482 111.184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 11 11 11 12 12 12 16 16 16 10 10 10 12 12 12 16 16 16 10 10 11 11 16 16 1 1 9 9 17 17 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 14 14 14 13 13 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 9 18 19 20 8 10 21 22 23 1 13 17 1 13 17 1 13 17 2 3 4 2 3 4 2 3 4 5 7 5 7 5 7 6 8 6 8 6 8 2.3501 -178.2194 -169.9413 71.3821 -50.6767 -2.148 178.6423 166.4975 47.1207 -74.828 171.5576 -68.9998 54.5318 48.8611 168.3036 -68.1648 -68.5909 50.8517 174.3833 177.3142 -62.5309 57.8338 -58.8985 61.2563 -178.379 57.2696 177.4245 -62.2108 46.59 -133.999 -77.7061 101.705 165.1611 -15.4278 77.951 -101.2249 -43.0299 137.7942 -167.5712 13.2529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 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 23 23 23 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= 6903 NPrTT= 32961 LenC2= 6186 LenP2D= 19399. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.72D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00179 0.00384 0.00808 0.00910 0.01158 0.02054 0.02164 0.03880 0.04162 0.04328 0.04669 0.05337 0.05949 0.06250 0.08761 0.09302 0.10209 0.10231 0.10557 0.10670 0.11540 0.15100 0.15907 0.15996 0.16006 0.16031 0.16042 0.16588 0.17361 0.18801 0.20476 0.21640 0.24069 0.24609 0.24789 0.24994 0.25209 0.25594 0.26366 0.27405 0.27711 0.29075 0.29528 0.29730 0.30394 0.30738 0.31408 0.32027 0.34150 0.34154 0.34194 0.34227 0.34261 0.34312 0.35392 0.37409 0.39121 0.45964 0.50443 0.51699 0.96429 1.03783 RFO step: Lambda=-5.42080848D-08. 1 2 3 0.00196457 0.00000177 0.00000000 0.00000118 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.86601 3.53169 3.51146 3.54470 2.61501 2.80728 2.61832 2.80216 2.35417 2.36153 2.93411 2.94199 2.92489 2.08749 2.88605 2.07597 2.07504 2.08371 2.08307 2.07517 2.08344 2.08440 2.02190 2.01971 1.97453 1.93698 1.90252 1.94185 1.85711 1.84395 1.91280 1.84196 1.81012 2.02188 1.95054 1.91146 1.89579 1.86348 1.91078 1.87602 1.97959 1.93411 2.17862 1.93569 2.16874 2.17559 1.94170 2.16565 1.82696 1.91109 1.92040 1.94340 1.94553 1.91469 1.82839 1.92070 1.91334 1.94469 1.94281 1.91240 0.01887 -3.10595 -3.08353 1.11454 -0.99119 -0.03044 3.13429 3.09792 1.00560 -1.09890 2.98466 -1.21753 0.98811 0.78760 2.86860 -1.20895 -1.23621 0.84479 3.05043 -2.97620 -0.85581 1.25606 -0.78174 1.33864 -2.83267 1.21843 -2.94438 -0.83250 0.97807 -2.14687 -1.23708 1.92117 3.03777 -0.08717 1.27051 -1.84810 -0.84884 2.31574 -3.07405 0.09052 -0.00006 -0.00005 -0.00003 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00022 0.00018 -0.00020 -0.00013 -0.00003 -0.00001 -0.00005 0.00002 -0.00001 -0.00003 -0.00001 -0.00019 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00013 -0.00011 -0.00023 0.00017 0.00006 0.00005 -0.00004 0.00000 0.00035 -0.00030 -0.00007 -0.00019 0.00012 0.00009 -0.00005 0.00013 0.00000 -0.00006 0.00005 -0.00007 0.00004 0.00003 -0.00007 0.00002 -0.00013 0.00010 -0.00008 -0.00002 -0.00002 0.00004 0.00006 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00011 0.00057 0.00058 0.00058 -0.00012 0.00020 0.00041 0.00041 0.00039 -0.00095 -0.00121 -0.00114 -0.00097 -0.00123 -0.00116 -0.00110 -0.00136 -0.00129 -0.00080 -0.00083 -0.00092 -0.00071 -0.00075 -0.00084 -0.00072 -0.00075 -0.00084 0.00033 0.00025 0.00047 0.00039 0.00050 0.00042 0.00097 0.00129 0.00087 0.00119 0.00079 0.00110 -0.00024 -0.00008 -0.00008 0.00005 -0.00003 0.00009 0.00001 0.00003 0.00004 0.00000 0.00004 -0.00001 -0.00007 0.00002 0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00005 -0.00003 -0.00004 0.00005 0.00003 0.00005 0.00007 0.00003 -0.00001 -0.00009 -0.00003 0.00005 -0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00001 -0.00006 0.00011 -0.00005 -0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00008 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00006 -0.00009 -0.00005 0.00000 0.00005 0.00120 0.00126 0.00127 -0.00050 -0.00047 -0.00051 -0.00050 -0.00047 -0.00051 -0.00052 -0.00049 -0.00053 0.00013 0.00012 0.00011 0.00008 0.00007 0.00006 0.00018 0.00017 0.00016 0.00038 0.00039 0.00043 0.00044 0.00034 0.00035 0.00046 0.00051 0.00041 0.00046 0.00049 0.00054 -0.00025 -0.00030 0.00010 -0.00015 -0.00015 0.00006 0.00000 -0.00002 0.00006 -0.00001 0.00002 -0.00002 -0.00025 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00010 -0.00012 -0.00028 0.00014 0.00003 0.00009 -0.00001 0.00005 0.00041 -0.00027 -0.00008 -0.00028 0.00009 0.00014 -0.00007 0.00016 -0.00003 -0.00009 0.00009 -0.00006 -0.00002 0.00014 -0.00012 -0.00004 -0.00009 0.00012 -0.00005 -0.00003 -0.00005 0.00006 0.00007 0.00000 -0.00004 -0.00006 0.00004 0.00000 0.00005 0.00001 -0.00005 -0.00012 0.00051 0.00049 0.00053 -0.00012 0.00025 0.00161 0.00167 0.00167 -0.00145 -0.00168 -0.00165 -0.00147 -0.00170 -0.00167 -0.00162 -0.00185 -0.00182 -0.00067 -0.00072 -0.00081 -0.00063 -0.00067 -0.00077 -0.00053 -0.00058 -0.00068 0.00071 0.00064 0.00090 0.00083 0.00084 0.00077 0.00143 0.00180 0.00128 0.00165 0.00127 0.00164 3.86576 3.53139 3.51156 3.54455 2.61486 2.80735 2.61832 2.80214 2.35423 2.36152 2.93413 2.94197 2.92464 2.08749 2.88609 2.07601 2.07503 2.08370 2.08307 2.07517 2.08344 2.08440 2.02180 2.01959 1.97425 1.93712 1.90254 1.94194 1.85710 1.84400 1.91321 1.84169 1.81004 2.02160 1.95062 1.91160 1.89572 1.86364 1.91076 1.87593 1.97968 1.93404 2.17861 1.93583 2.16862 2.17555 1.94161 2.16577 1.82690 1.91106 1.92035 1.94345 1.94559 1.91469 1.82835 1.92064 1.91338 1.94469 1.94286 1.91241 0.01883 -3.10607 -3.08302 1.11503 -0.99065 -0.03056 3.13454 3.09954 1.00727 -1.09724 2.98320 -1.21921 0.98646 0.78613 2.86690 -1.21062 -1.23783 0.84294 3.04861 -2.97687 -0.85653 1.25525 -0.78237 1.33797 -2.83344 1.21789 -2.94495 -0.83318 0.97878 -2.14623 -1.23618 1.92200 3.03861 -0.08640 1.27194 -1.84630 -0.84756 2.31739 -3.07278 0.09216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.007873 0.001965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.003095e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 14 14 14 15 15 15 10 11 11 11 12 14 13 15 12 13 10 11 12 16 13 17 18 19 20 21 22 23 2.0458 1.8689 1.8582 1.8758 1.3838 1.4856 1.3856 1.4828 1.2458 1.2497 1.5527 1.5568 1.5478 1.1047 1.5272 1.0986 1.0981 1.1027 1.1023 1.0981 1.1025 1.103 -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 = 0.0|-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 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 12 13 10 10 10 11 11 12 1 1 1 9 9 13 2 2 2 3 3 4 5 5 7 6 6 8 5 5 5 18 18 19 6 6 6 21 21 22 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 11 12 16 12 16 16 9 13 17 13 17 17 3 4 9 4 9 9 7 9 9 8 10 10 18 19 20 19 20 20 21 22 23 22 23 23 115.8461 115.7209 113.1324 110.9809 109.0061 111.2597 106.4047 105.6506 109.5953 105.5365 103.7124 115.8451 111.7576 109.5187 108.6208 106.7697 109.4797 107.4881 113.4223 110.8162 124.826 110.9067 124.2599 124.652 111.2513 124.0825 104.677 109.4974 110.0309 111.3484 111.4706 109.7037 104.7589 110.0479 109.6263 111.4226 111.3148 109.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 11 11 11 12 12 12 16 16 16 10 10 10 12 12 12 16 16 16 10 10 11 11 16 16 1 1 9 9 17 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 12 12 14 14 14 13 13 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 7 9 18 19 20 8 10 21 22 23 1 13 17 1 13 17 1 13 17 2 3 4 2 3 4 2 3 4 5 7 5 7 5 7 6 8 6 8 6 1.0814 -177.9579 -176.6731 63.8584 -56.7908 -1.7443 179.5815 177.498 57.6167 -62.9625 171.0081 -69.7592 56.6146 45.1259 164.3586 -69.2676 -70.8296 48.4031 174.7768 -170.5234 -49.0343 71.9672 -44.7905 76.6986 -162.2999 69.8106 -168.7003 -47.6987 56.0394 -123.0065 -70.8793 110.0749 174.0515 -4.9944 72.7947 -105.8885 -48.6347 132.6821 -176.1303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.33549999999997 AuxInfo=1/0/N:14,15,9,10,12,13,11,1,2,3,4,7,8,5,6/E:(9,10,11)/CRV:5.3,6.3,12.1,13.1/rA:23BrClClClOOO1O1CCCC3C3CCHHHHHHHH/rB:;;;;;;;;s1s9;s2s3s4s9;s5s7s9;s6s8s10;s5;s6;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.538736 0.000000 4.882423 2.846686 0.000000 4.976600 2.853117 2.846285 0.000000 3.263757 3.841114 2.835186 4.600828 0.000000 3.263867 4.613325 4.732916 2.923085 4.876262 0.000000 3.753078 3.321599 4.116616 4.903914 2.272968 4.814982 0.000000 3.619457 5.566235 4.431220 3.244749 5.051553 2.272915 5.932578 0.000000 2.866335 2.695221 2.726078 2.709023 2.361598 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9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.21494 0.77271 1.36757 0.93331 1.35400 0.51538 0.16825 0.49829 0.02944 0.02269 0.02885 0.74386 1.22398 0.97486 1.01024 1.09361 0.89527 1.79801 1.79702 1.79314 0.22712 0.22732 0.22770 0.87001 0.85617 0.80606 0.77706 0.79167 0.66233 0.74386 1.22398 0.97476 1.01038 1.09357 0.89372 1.79866 1.80336 1.78629 0.22712 0.22666 0.22850 0.87772 0.93834 0.71645 0.79343 0.91417 0.53089 0.74386 1.22398 0.97497 1.00975 1.09338 0.89193 1.78481 1.80033 1.80326 0.22846 0.22708 0.22645 0.69884 0.89748 0.93924 0.48323 0.86830 0.89393 1.13235 0.85930 0.94927 0.87821 1.07454 1.22426 1.14441 0.24584 0.42632 0.30401 1.13233 0.85934 0.94642 0.88073 1.07312 1.25441 1.11838 0.25193 0.45407 0.27637 1.13246 0.85917 0.97722 0.83353 1.22034 1.04308 1.14454 0.34002 0.34864 0.25451 1.13245 0.85918 0.97596 0.83573 1.21606 1.02506 1.16907 0.31804 0.34419 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-749.4036 -592.1288 -466.2744 7.5367 8.8990 0.0594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.33549999999997 AuxInfo=1/0/N:14,15,9,10,12,13,11,1,2,3,4,7,8,5,6/E:(9,10,11)/CRV:5.3,6.3,12.1,13.1/rA:23BrClClClOOO1O1CCCC3C3CCHHHHHHHH/rB:;;;;;;;;s1s9;s2s3s4s9;s5s7s9;s6s8s10;s5;s6;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.694982 0.000000 5.027053 3.027096 0.000000 5.293537 3.005692 3.011020 0.000000 3.444023 3.618463 3.152127 4.854409 0.000000 3.269535 5.137693 4.821596 3.240769 5.088711 0.000000 3.643096 3.412497 4.606129 4.976990 2.331491 4.850600 0.000000 3.711697 5.839291 4.193875 3.672279 5.196129 2.334622 5.949166 0.000000 2.954094 2.803031 2.859449 2.831574 2.416438 2.925624 2.473565 3.663380 0.000000 2.045802 4.229665 3.193019 3.404570 2.902787 2.405447 3.557558 2.456244 1.552664 0.000000 4.397687 1.868889 1.858184 1.875774 3.056003 3.667536 3.479513 3.997081 1.556833 2.594948 0.000000 3.110210 3.015344 3.466541 4.210449 1.383804 4.262507 1.245771 4.963316 1.547787 2.554871 2.562583 0.000000 2.862080 5.004925 3.914425 3.168926 4.407588 1.385557 4.817999 1.249669 2.609725 1.527230 3.253687 3.935832 0.000000 4.324333 4.573528 4.410786 6.268075 1.485551 6.435253 2.760919 6.591964 3.797043 4.281009 4.426774 2.431908 5.806494 0.000000 4.550767 6.258081 5.891965 3.876739 6.541085 1.482837 6.281191 2.757120 4.338673 3.779375 4.824251 5.727701 2.429378 7.908125 0.000000 3.199330 3.024691 3.791122 2.850340 3.318360 2.533359 2.548952 3.967805 1.104654 2.179030 2.148344 2.130350 2.778674 4.553273 3.882162 0.000000 2.541187 4.514615 2.739856 3.830500 2.708085 3.339290 4.060282 2.596260 2.209553 1.098557 2.845286 2.899331 2.158791 4.050039 4.579407 3.104019 0.000000 4.884041 5.173142 4.472153 6.753034 2.058933 7.053745 3.820146 6.863506 4.473141 4.748183 4.917754 3.305073 6.246526 1.098062 8.495379 5.360551 4.267338 0.000000 3.981902 5.324879 5.249321 6.839715 2.125122 6.501227 2.797790 6.803411 4.146100 4.460551 5.078647 2.743507 5.964651 1.102652 7.974690 4.758725 4.350508 1.817449 0.000000 5.127817 4.279643 4.738546 6.446187 2.131609 6.940537 2.697447 7.307789 4.147415 4.952497 4.592566 2.700711 6.447108 1.102313 8.410320 4.777282 4.838639 1.818491 1.802926 0.000000 5.010680 6.532047 6.627713 4.360175 7.051059 2.057756 6.426530 3.818165 4.776823 4.461455 5.331037 6.072734 3.304910 8.355874 1.098134 4.088831 5.382648 9.046441 8.360358 8.771073 0.000000 4.606424 7.147090 6.442967 4.767373 6.992894 2.129599 6.911404 2.698424 4.990460 4.121994 5.587504 6.308988 2.703322 8.325915 1.102507 4.660987 4.798536 8.844052 8.315524 8.938708 1.818192 0.000000 5.287992 6.139856 5.653552 3.414895 6.831866 2.124663 6.738079 2.785359 4.585973 4.133629 4.709283 6.085383 2.735647 8.266520 1.103017 4.227252 4.798932 8.791091 8.469096 8.727765 1.817446 1.801925 0.000000 0.3706818 0.3200502 0.2143744 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= 189 189 189 189 189 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6903 NPrTT= 32961 LenC2= 6116 LenP2D= 19088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.94D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 189 189 189 189 189 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1964.69023162481 -1963.45673224202 1.233499382792 -1964.47641926335 -1.019687021329 -1964.97482741915 -0.498408155804 -1964.96655626587 0.008271153278 -1964.98833370462 -0.021777438748 -1964.99766675971 -0.009333055088 -1964.99812355065 -0.000456790945 -1964.99813398526 -0.000010434603 -1964.99813782281 -0.000003837554 -1964.99813858842 -0.000000765613 -1964.99813862448 -0.000000036054 -1964.99813862882 -0.000000004340 -1964.99813862920 -0.000000000384 -1964.99813862918 0.000000000018 -1964.99813862925 -0.000000000067 -1964.99813863 16 1.951027625026e+03 -7.644999568270e+03 2.229035397960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782795. IVT= 130331 IEndB= 130331 NGot= 402653184 MDV= 234409238 LenX= 234409238 LenY= 234372316 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.17649774e-01 -1.08364711e-01 7.59407566e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 17 17 17 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000769761 -0.022557283 0.003982193 0.025059533 0.025539900 0.039188647 0.021393271 0.009491476 -0.049928102 -0.046380304 0.028356078 -0.003451875 -0.004344549 -0.002527663 -0.010945467 0.006021426 -0.007896989 0.014147352 0.031306310 -0.009081776 0.062947880 -0.038783168 0.001818366 -0.059423354 -0.004877111 -0.007289628 0.023350815 0.003530319 0.013369224 -0.024494270 -0.000531651 -0.026474709 0.008836671 -0.031109459 0.007700472 -0.044035405 0.034040106 -0.007165523 0.041757307 0.002464677 0.000835756 -0.008053491 -0.000208270 -0.003036623 0.007712515 0.008669258 0.002809561 -0.018094936 -0.005725886 -0.002662778 0.014426425 0.006319137 -0.003042638 -0.000835492 0.003349298 -0.005296257 0.001628858 0.004793727 0.000572605 0.002542248 -0.006472927 0.002194558 0.001768098 -0.004523743 -0.000899743 -0.002203446 -0.004759755 0.005243613 -0.000823171 0.062947880 0.020506705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1965.03154094786 -1965.03155375932 -0.000012811462 -1965.03155364044 0.000000118881 -1965.03155385347 -0.000000213025 -1965.03155389132 -0.000000037855 -1965.03155390067 -0.000000009341 -1965.03155390161 -0.000000000947 -1965.03155390163 -0.000000000018 -1965.03155390165 -0.000000000021 -1965.03155390 9 1.949732306317e+03 -7.532737356610e+03 2.173799583756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782795. IVT= 130331 IEndB= 130331 NGot= 402653184 MDV= 234409238 LenX= 234409238 LenY= 234372316 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= 18336 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.736596 -100.736528 -100.736175 -18.832430 -18.829521 -18.786109 -18.784946 -10.101704 -10.059397 -10.057401 -10.002995 -9.987360 -9.966553 -9.965426 -9.215385 -9.215340 -9.214921 -7.042088 -7.041936 -7.041607 -7.027162 -7.027136 -7.026791 -7.026697 -7.026598 -7.026397 -1.036268 -1.033364 -0.958292 -0.955685 -0.878047 -0.799011 -0.777717 -0.776398 -0.737311 -0.697290 -0.673538 -0.639461 -0.583067 -0.532942 -0.531643 -0.485578 -0.483568 -0.475626 -0.446733 -0.441173 -0.435170 -0.431133 -0.427456 -0.417168 -0.396950 -0.393946 -0.384997 -0.369123 -0.368226 -0.352258 -0.332341 -0.326166 -0.317851 -0.315303 -0.304188 -0.292439 -0.290375 -0.280598 -0.278361 -0.276762 -0.269800 -0.261372 -0.254915 -0.245013 -0.119599 -0.103676 -0.078975 -0.062183 -0.057004 -0.030518 0.017292 0.026369 0.037000 0.044243 0.051672 0.086178 0.099566 0.108408 0.125797 0.129314 0.132704 0.142836 0.161014 0.161502 0.168719 0.173268 0.174548 0.198197 0.209066 0.219117 0.235755 0.238459 0.241045 0.249756 0.264007 0.291927 0.305324 0.307592 0.319110 0.331711 0.339339 0.349937 0.372525 0.380065 0.388518 0.404213 0.415662 0.428195 0.431184 0.450144 0.453268 0.480080 0.491976 0.509651 0.523116 0.528987 0.566027 0.580723 0.608145 0.642434 0.651506 0.658978 0.666788 0.685366 0.693843 0.728258 0.738610 0.743773 0.753428 0.770127 0.790240 0.802904 0.807884 0.816712 0.839016 0.847515 0.851930 0.863521 0.903875 0.932672 0.965080 0.983037 1.013741 1.027307 1.047274 1.053144 1.058035 1.076158 1.091393 1.105147 1.138259 1.197442 1.286991 1.372947 1.644242 1.658149 1.705119 1.720768 5.844563 5.848500 5.854898 5.880071 5.889505 5.893399 5.899151 5.902968 5.929977 6.934267 8.590070 8.745225 8.757488 22.321035 22.413432 22.474156 22.489063 22.494298 22.579480 22.614625 41.483362 41.488770 41.527090 41.529614 217.445616 217.625597 217.643759 137.016861 137.016836 137.016845 29.115641 29.115726 29.116510 29.116738 15.962606 15.956646 15.956874 15.957784 15.955964 15.958320 15.958374 21.398186 21.398156 21.398251 20.478187 20.478315 20.478293 20.497570 20.497752 20.498157 20.498407 20.497951 20.498202 2.488705 2.493021 2.827979 2.825153 2.131925 1.325159 3.128202 3.142824 1.266581 1.574926 1.736663 1.635190 2.208471 1.666321 1.917856 1.540531 1.573987 1.521388 1.537292 1.631996 1.593304 2.012984 1.949042 2.213900 1.472347 1.466901 1.452330 1.503309 1.579951 1.460566 2.117048 2.140384 2.317446 2.333377 2.306271 2.388127 2.500428 2.411158 2.212924 2.522949 1.228349 1.281751 2.087525 2.300459 2.122659 2.570121 2.547040 2.517627 2.558464 2.133684 2.001615 1.351064 1.200518 0.564548 0.362487 1.337552 1.726961 1.318940 1.636107 2.029967 2.048968 1.549908 1.164403 1.217324 1.546313 1.642887 1.523279 2.227793 1.520879 1.324231 1.451138 1.740425 1.601546 2.011527 1.576944 1.887514 1.998542 1.902860 1.950673 1.819986 1.800603 2.083242 2.093412 1.931924 1.536842 1.392055 2.056218 1.465493 2.320462 1.674299 2.043992 2.710406 3.459892 1.957547 2.500270 2.139717 2.791460 3.027718 3.147848 2.720503 2.666024 2.857960 2.903121 2.852393 2.870343 2.925650 2.915153 2.711872 2.846668 2.880456 2.882752 2.860443 2.853964 2.860569 2.896374 3.009825 2.972531 2.962797 2.991791 3.062137 3.405927 2.916147 2.960139 2.737861 2.571358 2.953299 2.991583 2.727775 2.672331 3.594435 2.935120 3.315045 3.113354 3.133731 5.126708 5.129974 5.360343 5.437172 16.510840 16.515060 16.477994 16.526378 16.534229 16.521707 16.545394 16.558290 16.506556 3.953162 34.393754 34.718380 34.787276 57.394244 57.398837 57.398587 57.390369 57.390161 57.391415 57.380864 105.848424 105.848537 105.840606 105.840774 561.667729 561.864228 561.884435 1.949732306317D+03 PT3036.900S Sat Dec 2 16:24:07 2017 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 Br Cl Cl Cl O O O O C C C C C C C H H H H H H H H 0.094568 0.224574 0.218154 0.210721 -0.238497 -0.247095 -0.153514 -0.158947 -0.102150 -0.633479 -0.927535 0.236065 0.283442 -0.497765 -0.496626 0.372193 0.354884 0.236705 0.250411 0.248084 0.237685 0.250516 0.237606 0.00000 -18.78611 -18.78495 -10.10170 -10.05940 -10.05740 -10.00300 -9.98736 -9.96655 -9.96543 -9.21539 -9.21534 -9.21492 -7.04209 -7.04194 -7.04161 -7.02716 -7.02714 -7.02679 -7.02670 -7.02660 -7.02640 -1.03627 -1.03336 -0.95829 -0.95569 -0.87805 -0.79901 -0.77772 -0.77640 -0.73731 -0.69729 -0.67354 -0.63946 -0.58307 -0.53294 -0.53164 -0.48558 -0.48357 -0.47563 -0.44673 -0.44117 -0.43517 -0.43113 -0.42746 -0.41717 -0.39695 -0.39395 -0.38500 -0.36912 -0.36823 -0.35226 -0.33234 -0.32617 -0.31785 -0.31530 -0.30419 -0.29244 -0.29038 -0.28060 -0.27836 -0.27676 -0.26980 -0.26137 -0.25492 -0.24501 -0.11960 -0.10368 -0.07898 -0.06218 -0.05700 -0.03052 0.01729 0.02637 0.03700 0.04424 0.05167 0.08618 0.09957 0.10841 0.12580 0.12931 0.13270 0.14284 0.16101 0.16150 0.16872 0.17327 0.17455 0.19820 0.20907 0.21912 0.23575 0.23846 0.24105 0.24976 0.26401 0.29193 0.30532 0.30759 0.31911 0.33171 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.21713 0.76922 1.36447 0.92065 1.35434 0.52888 0.19008 0.51157 0.02873 0.02162 0.02927 0.74388 1.22395 0.97515 1.01056 1.09800 0.90533 1.79199 1.79832 1.79612 0.22824 0.22755 0.22776 0.78565 0.86801 0.83997 0.70479 0.85964 0.78571 0.74388 1.22395 0.97504 1.01074 1.09805 0.90619 1.80203 1.80304 1.78140 0.22709 0.22696 0.22936 0.91755 0.93062 0.64780 0.90106 0.93985 0.50554 0.74388 1.22395 0.97510 1.01056 1.09710 0.90329 1.78580 1.79818 1.80253 0.22889 0.22761 0.22707 0.70477 0.86570 0.92361 0.58353 0.86062 0.91629 1.13241 0.85927 0.95307 0.88909 1.06075 1.21730 1.13801 0.24985 0.42646 0.31458 1.13239 0.85928 0.95165 0.89030 1.05536 1.25253 1.11035 0.25113 0.45748 0.28545 1.13256 0.85910 0.98071 0.85628 1.21940 1.04252 1.10764 0.37435 0.35301 0.25998 1.13256 0.85911 0.98051 0.85780 1.22231 1.00968 1.13568 0.34951 0.36049 0.29243 1.17434 0.81393 0.72780 0.57939 0.87330 0.80528 0.94279 0.07486 -0.10502 0.18241 1.17451 0.81389 0.72225 0.84478 0.87561 0.71565 0.95222 0.12166 0.12223 0.27554 1.17490 0.81366 0.71540 0.98705 0.74064 0.86397 0.75445 0.22131 0.18394 0.20351 1.17462 0.81391 0.79902 0.27065 0.85996 0.76199 0.81366 0.07072 0.15505 0.04289 1.17462 0.81396 0.80288 0.23046 0.89619 0.73983 0.80531 0.01334 0.16545 0.03394 1.17437 0.81430 0.75332 0.67831 0.71220 0.92609 0.98967 0.07584 0.16793 0.20156 1.17437 0.81431 0.75308 0.67712 0.67427 0.97238 0.98158 0.05700 0.19043 0.20114 0.49789 0.14245 0.50139 0.13615 0.51221 0.24814 0.50913 0.23767 0.50883 0.24105 0.51226 0.24818 0.50872 0.24020 0.50902 0.24518 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 Br Cl Cl Cl O O O O C C C C C C C H H H H H H H H 0.064039 0.129380 0.129824 0.121535 -0.240784 -0.245937 -0.185540 -0.200066 -0.069072 -0.618340 -0.658836 0.237532 0.324014 -0.493591 -0.495690 0.359663 0.362461 0.239650 0.253200 0.250119 0.239564 0.251078 0.245800 0.00000 1.13661874e-01 -1.98201528e-01 7.88886767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2889 -0.5038 0.2005 0.6144 -99.0064 -119.5895 -123.7329 -4.4970 -15.1073 2.9694 15.1032 -5.4799 -9.6233 -4.4970 -15.1073 2.9694 -18.9289 -86.3433 15.7628 -0.7551 -36.7996 21.5360 -5.6397 -16.8487 7.4802 9.9833 -2355.7903 -2194.7563 -764.6321 -114.0524 -163.4817 -75.7715 -13.8886 -42.1191 -7.3896 -799.5754 -626.4240 -505.8152 28.6570 6.4842 -8.4321 0 -1965.0315539 5.858E-9 2.809E-5 11.2288586,-4.0741806,-7.154678,-3.3434093,-11.2319039,2.207659 C01 [X(C7H8Br1Cl3O4)] 0.1136619 -0.1982015 0.0788887 @ -0.000020757 0.000051872 -0.000030134 -0.000019300 -0.000031070 -0.000024691 0.000004417 0.000004861 0.000036123 0.000016293 0.000002582 -0.000000008 -0.000049635 0.000000953 0.000028032 0.000009331 -0.000005832 -0.000006052 0.000010792 -0.000024605 0.000037883 -0.000009519 0.000005009 0.000003465 0.000050481 0.000015484 0.000063803 0.000014439 -0.000092589 -0.000001649 0.000041994 0.000000025 -0.000014829 -0.000048606 0.000008239 -0.000107813 -0.000009919 0.000055613 0.000031536 0.000030916 -0.000034458 0.000006526 -0.000007401 0.000020282 -0.000009942 -0.000001664 0.000003911 0.000004951 0.000009023 0.000006251 -0.000011412 -0.000015365 -0.000008745 -0.000001560 -0.000014841 -0.000011042 -0.000003592 -0.000009034 -0.000019187 0.000005306 0.000008684 0.000015197 -0.000001597 -0.000000156 0.000018331 -0.000001794 0.000009828 0.000018919 -0.000002553 334.33549999999997 AuxInfo=1/0/N:14,15,9,10,12,13,11,1,2,3,4,7,8,5,6/E:(9,10,11)/CRV:5.3,6.3,12.1,13.1/rA:23BrClClClOOO1O1CCCC3C3CCHHHHHHHH/rB:;;;;;;;;s1s9;s2s3s4s9;s5s7s9;s6s8s10;s5;s6;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000224161 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H8BrCl3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.33549999999997 0 1 AuxInfo=1/0/N:14,15,9,10,12,13,11,1,2,3,4,7,8,5,6/E:(9,10,11)/CRV:5.3,6.3,12.1,13.1/rA:23BrClClClOOO1O1CCCC3C3CCHHHHHHHH/rB:;;;;;;;;s1s9;s2s3s4s9;s5s7s9;s6s8s10;s5;s6;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27192.inp" -scrdir="/scratch/" chk=000224161-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 000224161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 35 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000233 0.000066 0.125112 0.035496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1444.1739809642 191 423 191 70 70 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 23 23 23 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 0 334.33549999999997 AuxInfo=1/0/N:14,15,9,10,12,13,11,1,2,3,4,7,8,5,6/E:(9,10,11)/CRV:5.3,6.3,12.1,13.1/rA:23BrClClClOOO1O1CCCC3C3CCHHHHHHHH/rB:;;;;;;;;s1s9;s2s3s4s9;s5s7s9;s6s8s10;s5;s6;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.694982 0.000000 5.027052 3.027095 0.000000 5.293537 3.005692 3.011019 0.000000 3.444023 3.618464 3.152127 4.854409 0.000000 3.269534 5.137693 4.821596 3.240770 5.088711 0.000000 3.643096 3.412498 4.606128 4.976990 2.331490 4.850600 0.000000 3.711696 5.839291 4.193875 3.672280 5.196129 2.334622 5.949166 0.000000 2.954094 2.803031 2.859449 2.831574 2.416439 2.925625 2.473565 3.663380 0.000000 2.045801 4.229665 3.193019 3.404570 2.902788 2.405446 3.557558 2.456244 1.552664 0.000000 4.397687 1.868889 1.858183 1.875774 3.056003 3.667536 3.479513 3.997081 1.556833 2.594948 0.000000 3.110210 3.015344 3.466540 4.210449 1.383804 4.262507 1.245771 4.963315 1.547786 2.554871 2.562582 0.000000 2.862079 5.004926 3.914424 3.168927 4.407588 1.385557 4.817999 1.249670 2.609725 1.527229 3.253687 3.935832 0.000000 4.324333 4.573529 4.410786 6.268075 1.485550 6.435253 2.760919 6.591964 3.797043 4.281010 4.426774 2.431908 5.806493 0.000000 4.550766 6.258081 5.891964 3.876739 6.541085 1.482837 6.281191 2.757121 4.338673 3.779374 4.824250 5.727700 2.429378 7.908125 0.000000 3.199330 3.024691 3.791121 2.850340 3.318360 2.533359 2.548952 3.967805 1.104654 2.179030 2.148344 2.130351 2.778674 4.553273 3.882161 0.000000 2.541187 4.514615 2.739856 3.830500 2.708086 3.339290 4.060282 2.596260 2.209553 1.098558 2.845286 2.899331 2.158790 4.050039 4.579407 3.104019 0.000000 4.884041 5.173142 4.472153 6.753034 2.058933 7.053745 3.820146 6.863506 4.473142 4.748183 4.917754 3.305073 6.246526 1.098062 8.495379 5.360552 4.267338 0.000000 3.981902 5.324879 5.249321 6.839715 2.125121 6.501227 2.797789 6.803411 4.146100 4.460551 5.078647 2.743507 5.964650 1.102652 7.974690 4.758725 4.350507 1.817449 0.000000 5.127816 4.279643 4.738545 6.446187 2.131608 6.940537 2.697447 7.307788 4.147414 4.952497 4.592566 2.700711 6.447108 1.102313 8.410319 4.777282 4.838638 1.818492 1.802925 0.000000 5.010680 6.532047 6.627712 4.360174 7.051059 2.057756 6.426530 3.818165 4.776823 4.461454 5.331037 6.072733 3.304910 8.355874 1.098133 4.088831 5.382648 9.046441 8.360357 8.771072 0.000000 4.606424 7.147089 6.442967 4.767373 6.992894 2.129598 6.911403 2.698424 4.990460 4.121993 5.587504 6.308987 2.703322 8.325915 1.102507 4.660987 4.798536 8.844051 8.315523 8.938707 1.818192 0.000000 5.287991 6.139856 5.653552 3.414895 6.831866 2.124663 6.738079 2.785360 4.585973 4.133629 4.709283 6.085383 2.735648 8.266520 1.103017 4.227252 4.798932 8.791091 8.469096 8.727764 1.817446 1.801924 0.000000 C7H8BrCl3O4 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 0 334.33549999999997 AuxInfo=1/0/N:14,15,9,10,12,13,11,1,2,3,4,7,8,5,6/E:(9,10,11)/CRV:5.3,6.3,12.1,13.1/rA:23BrClClClOOO1O1CCCC3C3CCHHHHHHHH/rB:;;;;;;;;s1s9;s2s3s4s9;s5s7s9;s6s8s10;s5;s6;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3706818 0.3200502 0.2143745 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= 6903 NPrTT= 32961 LenC2= 6116 LenP2D= 19088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.94D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 189 189 189 189 189 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1964.71397431157 -1963.17007332193 1.543900989644 -1964.44382423457 -1.273750912634 -1965.00746447165 -0.563640237083 -1964.99979571685 0.007668754796 -1965.01139037361 -0.011594656756 -1965.03080633057 -0.019415956962 -1965.03143248623 -0.000626155663 -1965.03146138314 -0.000028896903 -1965.03146674351 -0.000005360371 -1965.03146832821 -0.000001584699 -1965.03146856577 -0.000000237562 -1965.03146858145 -0.000000015676 -1965.03146858511 -0.000000003662 -1965.03146858518 -0.000000000070 -1965.03146858515 0.000000000023 -1965.03146859 16 1.949732799263e+03 -7.532739046546e+03 2.173800797734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783103. IVT= 130639 IEndB= 130639 NGot= 402653184 MDV= 234408930 LenX= 234408930 LenY= 234372008 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171659683. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 1.18D-14 1.39D-09 XBig12= 2.13D+02 5.72D+00. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.18D-14 1.39D-09 XBig12= 1.25D+02 1.36D+00. 69 vectors produced by pass 2 Test12= 1.18D-14 1.39D-09 XBig12= 9.54D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.18D-14 1.39D-09 XBig12= 1.69D-03 2.99D-03. 62 vectors produced by pass 4 Test12= 1.18D-14 1.39D-09 XBig12= 4.25D-07 6.06D-05. 9 vectors produced by pass 5 Test12= 1.18D-14 1.39D-09 XBig12= 5.28D-11 5.63D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.39D-09 XBig12= 9.68D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.755 10.589 146.019 -0.542 0.250 117.256 209.513 16.504 241.567 -9.601 -16.047 264.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1263.400S Sat Dec 2 16:29:29 2017 -100.73657 -100.73646 -100.73618 -18.83245 -18.82952 -18.78611 -18.78495 -10.10168 -10.05940 -10.05740 -10.00300 -9.98736 -9.96656 -9.96543 -9.21536 -9.21529 -9.21492 -7.04206 -7.04188 -7.04161 -7.02711 -7.02710 -7.02673 -7.02667 -7.02660 -7.02640 -1.03628 -1.03336 -0.95830 -0.95569 -0.87803 -0.79901 -0.77770 -0.77637 -0.73730 -0.69729 -0.67354 -0.63946 -0.58306 -0.53294 -0.53165 -0.48558 -0.48357 -0.47562 -0.44673 -0.44117 -0.43517 -0.43113 -0.42746 -0.41717 -0.39695 -0.39395 -0.38500 -0.36912 -0.36823 -0.35226 -0.33234 -0.32617 -0.31784 -0.31529 -0.30417 -0.29242 -0.29036 -0.28059 -0.27836 -0.27675 -0.26979 -0.26137 -0.25491 -0.24501 -0.11959 -0.10367 -0.07897 -0.06217 -0.05699 -0.03051 0.01729 0.02638 0.03704 0.04426 0.05169 0.08616 0.09959 0.10842 0.12582 0.12931 0.13270 0.14283 0.16101 0.16148 0.16872 0.17326 0.17455 0.19820 0.20906 0.21909 0.23577 0.23845 0.24103 0.24975 0.26404 0.29195 0.30533 0.30761 0.31913 0.33169 0.33936 0.34994 0.37257 0.38007 0.38848 0.40419 0.41568 0.42822 0.43116 0.45015 0.45328 0.48009 0.49197 0.50969 0.52314 0.52899 0.56603 0.58073 0.60815 0.64244 0.65152 0.65898 0.66679 0.68539 0.69388 0.72829 0.73861 0.74378 0.75343 0.77014 0.79026 0.80289 0.80787 0.81671 0.83902 0.84750 0.85192 0.86353 0.90389 0.93268 0.96509 0.98305 1.01375 1.02732 1.04726 1.05312 1.05802 1.07616 1.09139 1.10515 1.13826 1.19744 1.28697 1.37296 1.64423 1.65813 1.70513 1.72076 5.84458 5.84850 5.85492 5.88006 5.88955 5.89341 5.89917 5.90298 5.92999 6.93428 8.59009 8.74524 8.75752 22.32104 22.41344 22.47416 22.48906 22.49430 22.57948 22.61463 41.48335 41.48877 41.52709 41.52961 217.44565 217.62561 217.64381 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 Br Cl Cl Cl O O O O C C C C C C C H H H H H H H H 0.064197 0.129409 0.129814 0.121398 -0.240808 -0.245917 -0.185523 -0.200053 -0.068785 -0.618837 -0.658752 0.237516 0.324039 -0.493561 -0.495758 0.359636 0.362523 0.239642 0.253200 0.250124 0.239572 0.251103 0.245821 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 Br Cl Cl Cl O O O O C C C C C C C 0.064197 0.129409 0.129814 0.121398 -0.240808 -0.245917 -0.185523 -0.200053 0.290851 -0.256314 -0.658752 0.237516 0.324039 0.249405 0.240738 0.00000 -9.11357950e-03 2.27039278e-01 -8.46091117e-02 1.37755415e+02 1.05886165e+01 1.46018797e+02 -5.42352156e-01 2.50251399e-01 1.17255936e+02 -13.6253 -7.1505 -5.4862 -0.0030 -0.0024 -0.0018 18.3373 39.5491 58.9856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1207 39.4806 58.9836 67.4410 72.0195 83.7676 99.1822 109.7869 111.5893 126.0761 151.7386 162.3796 182.0057 199.0076 203.9805 223.0622 262.5304 272.6140 288.5897 301.8083 334.6989 362.1805 476.0875 539.5243 583.3714 626.0464 633.2555 686.7976 713.3627 756.3447 782.5707 794.2756 808.7448 969.1804 983.8043 1015.1935 1060.7773 1112.3458 1112.9427 1151.5520 1152.4402 1165.9320 1181.0050 1212.6933 1234.1269 1289.9351 1323.2204 1421.4566 1421.6997 1453.1563 1453.8105 1458.9688 1459.6941 1636.7022 1652.0737 3007.8253 3010.0513 3064.8457 3112.1695 3115.6857 3131.3977 3158.5585 3159.9060 9.2620 9.2927 4.3140 2.5187 4.4465 1.9353 1.7438 2.1092 5.1878 5.6558 8.5422 12.5170 8.1593 11.4385 6.6155 9.6913 11.1037 6.0533 7.3484 7.1822 11.6762 18.8428 7.7528 6.6184 9.1371 5.8457 7.0728 10.6821 6.1528 7.5864 6.9667 5.1903 5.4085 9.1017 8.2787 5.9384 4.8779 1.2712 1.2698 1.4565 1.4189 3.6962 1.3096 4.3487 1.5320 1.2531 1.2648 1.1784 1.1860 1.0494 1.0495 1.0501 1.0499 9.4680 9.7784 1.0295 1.0293 1.0841 1.1048 1.1051 1.0868 1.1050 1.1052 0.0018 0.0085 0.0088 0.0067 0.0136 0.0080 0.0101 0.0150 0.0381 0.0530 0.1159 0.1945 0.1592 0.2669 0.1622 0.2841 0.4509 0.2651 0.3606 0.3855 0.7707 1.4563 1.0353 1.1351 1.8321 1.3499 1.6711 2.9687 1.8448 2.5570 2.5138 1.9292 2.0842 5.0371 4.7210 3.6059 3.2340 0.9267 0.9267 1.1379 1.1103 2.9604 1.0762 3.7680 1.3747 1.2285 1.3048 1.4028 1.4123 1.3056 1.3069 1.3170 1.3180 14.9434 15.7245 5.4878 5.4946 5.9996 6.3049 6.3206 6.2790 6.4952 6.5020 0.3184 0.7463 3.6578 0.2166 1.1522 0.1176 0.5240 0.1905 1.0841 0.1644 0.4640 0.7616 2.0604 1.1452 0.0704 7.1437 6.3616 3.8564 7.0000 18.6385 3.3219 1.5182 61.5961 25.3750 23.0512 20.4051 99.8895 35.3705 13.3591 25.1841 42.3155 0.4240 36.9127 47.7473 36.5587 30.5464 20.7002 0.2214 0.0294 73.4083 0.3200 401.8950 46.7684 3.2846 86.2653 2.1980 8.6390 25.6716 13.2440 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