Gaussian 09 GINC-KIMIK2024 CBGUSER 000180246 EM64L-G09RevD.01 6-Oct-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 265.9109999999999 0 1 AuxInfo=1/0/N:10,11,9,8,12,13,14,7,1,2,3,4,5,6/E:(1,2)(5,6)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,13.2,14.2/rA:22ClClClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s7;s7;s2s5s8;s3s6s8;s4s5s6;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25991.inp" -scrdir="/scratch/" chk=000180246.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 3 3 2 2 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 (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 7 7 7 8 8 9 9 10 10 10 11 11 11 9 12 13 14 12 14 13 14 8 9 10 11 12 13 15 16 17 18 19 20 21 22 1.7869 1.7201 1.7149 1.7041 1.3561 1.3666 1.3662 1.3589 1.532 1.5511 1.5465 1.5358 1.4235 1.415 1.1067 1.1028 1.0982 1.0962 1.0949 1.0998 1.0975 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 10 7 7 12 1 1 1 7 7 15 7 7 7 17 17 18 7 7 7 20 20 21 2 2 5 3 3 6 4 4 5 5 6 7 7 7 7 7 7 8 8 8 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 9 10 11 10 11 11 12 13 13 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 8 8 6 8 8 5 6 6 116.7375 117.7697 108.1031 109.8228 115.2901 109.7343 106.9371 106.8463 120.0403 126.913 113.0335 109.6742 107.7385 107.2191 110.9114 113.9655 107.0777 111.7703 112.3975 113.3923 105.5601 105.4343 107.736 110.5353 113.0517 112.4207 104.9915 105.8529 109.4891 112.6345 122.5132 124.8517 111.1147 125.171 123.7127 117.8803 118.2266 123.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 14 14 13 13 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 14 14 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 2 8 4 6 3 8 4 5 12 13 12 13 12 13 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 5 2 5 3 6 3 6 179.8759 0.1644 179.7248 -0.5193 -179.8396 -0.2751 -179.6695 0.5754 67.0509 -111.5317 -52.6493 128.7681 -173.3819 8.0355 52.6598 171.5407 -67.5369 172.4157 -68.7033 52.219 -72.0474 46.8335 167.7559 -137.087 -18.5969 103.9009 104.2132 -137.2967 -14.7988 -11.3813 107.1088 -130.3934 175.3186 -67.3201 57.2771 -64.4738 52.8875 177.4847 52.9784 170.3397 -65.0631 1.6437 -178.672 -179.5878 0.0965 -1.8703 178.6267 179.463 -0.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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 22 22 22 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= 6786 NPrTT= 32192 LenC2= 5994 LenP2D= 18989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.20D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00195 0.00388 0.00706 0.01249 0.01557 0.02124 0.02175 0.03817 0.04363 0.04816 0.05017 0.05190 0.05611 0.05688 0.05845 0.05947 0.06223 0.06241 0.07083 0.13542 0.14724 0.15494 0.15800 0.15972 0.16051 0.16110 0.16339 0.16857 0.18276 0.19703 0.22482 0.24192 0.24645 0.24962 0.25003 0.25100 0.25878 0.27354 0.28535 0.28827 0.30720 0.32759 0.33070 0.33637 0.33722 0.33954 0.34039 0.34110 0.34352 0.34545 0.34602 0.36001 0.40713 0.49285 0.50059 0.51916 0.52923 0.70230 1.05208 RFO step: Lambda=-2.05556828D-09. 1 2 0.00014019 0.00000001 0.00000004 0.00000004 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.57521 3.46428 3.43471 3.39293 2.53840 2.54268 2.55301 2.53464 2.94474 2.93482 2.96925 2.93970 2.72398 2.72063 2.08002 2.07113 2.08860 2.08687 2.07648 2.08958 2.07701 2.08226 2.03099 2.04278 1.93627 1.89753 2.02797 1.89237 1.87324 1.82998 2.14247 2.22769 1.91281 1.94997 1.83894 1.83046 1.91587 1.98867 1.93287 1.90514 1.90562 1.99207 1.87927 1.88325 1.89529 1.87039 1.96791 1.95815 1.88554 1.87697 1.90114 1.93852 2.14407 2.19997 1.93329 2.16539 2.18355 2.04757 2.05189 2.18363 -3.07827 0.02601 -3.06106 0.09579 3.04290 -0.05327 3.07399 -0.08289 1.12849 -2.03799 -0.95095 2.16576 -3.00910 0.10761 1.01295 3.04637 -1.05774 3.09549 -1.15428 1.02480 -1.21960 0.81382 2.99289 3.05387 -1.17922 0.94526 0.94714 2.99724 -1.16146 -1.04954 1.00056 3.12504 2.97835 -1.23236 0.92198 -1.12664 0.94582 3.10017 0.88340 2.95586 -1.17298 -0.19614 2.98690 2.96637 -0.13377 0.22061 -2.97225 -2.94320 0.14713 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 -0.00005 0.00010 0.00004 0.00003 0.00002 -0.00007 -0.00004 -0.00009 -0.00005 -0.00010 -0.00007 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00009 0.00009 0.00009 0.00007 0.00006 0.00007 0.00007 0.00007 0.00008 0.00010 0.00006 0.00007 0.00003 -0.00015 -0.00009 -0.00012 -0.00006 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00009 -0.00005 -0.00004 -0.00001 0.00004 0.00009 0.00002 -0.00001 0.00001 -0.00010 0.00000 -0.00010 0.00003 -0.00007 -0.00001 -0.00003 0.00003 -0.00004 -0.00006 0.00001 -0.00005 -0.00006 0.00000 0.00008 0.00008 0.00009 0.00007 0.00006 0.00007 0.00008 0.00007 0.00008 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00013 0.00002 -0.00005 0.00011 0.00002 -0.00004 -0.00008 -0.00013 0.00004 0.00002 -0.00001 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 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00002 0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00009 -0.00005 0.00014 0.00013 0.00004 0.00001 -0.00007 -0.00014 -0.00009 -0.00016 -0.00007 -0.00014 0.00000 -0.00003 0.00004 -0.00003 -0.00006 0.00002 -0.00005 -0.00008 0.00000 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00010 0.00009 0.00009 0.00007 0.00006 0.00007 0.00009 0.00008 0.00008 0.00010 0.00009 0.00010 -0.00003 0.00008 0.00003 0.00014 -0.00014 -0.00012 -0.00020 -0.00019 3.57524 3.46429 3.43470 3.39294 2.53839 2.54269 2.55302 2.53464 2.94473 2.93482 2.96925 2.93970 2.72398 2.72062 2.08002 2.07112 2.08860 2.08687 2.07649 2.08958 2.07700 2.08226 2.03100 2.04277 1.93628 1.89750 2.02802 1.89240 1.87320 1.82997 2.14245 2.22771 1.91281 1.94993 1.83892 1.83043 1.91590 1.98872 1.93289 1.90512 1.90560 1.99205 1.87928 1.88328 1.89531 1.87038 1.96790 1.95816 1.88554 1.87697 1.90114 1.93849 2.14409 2.19998 1.93326 2.16541 2.18356 2.04756 2.05189 2.18363 -3.07820 0.02598 -3.06115 0.09574 3.04304 -0.05315 3.07403 -0.08288 1.12843 -2.03812 -0.95104 2.16560 -3.00917 0.10747 1.01295 3.04633 -1.05770 3.09547 -1.15433 1.02481 -1.21965 0.81374 2.99289 3.05394 -1.17915 0.94533 0.94721 2.99730 -1.16141 -1.04943 1.00066 3.12514 2.97843 -1.23230 0.92205 -1.12656 0.94590 3.10025 0.88350 2.95596 -1.17288 -0.19617 2.98698 2.96640 -0.13363 0.22047 -2.97238 -2.94340 0.14694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000910 0.000140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.988489e-09 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 7 7 7 8 8 9 9 10 10 10 11 11 11 9 12 13 14 12 14 13 14 8 9 10 11 12 13 15 16 17 18 19 20 21 22 1.8919 1.8332 1.8176 1.7955 1.3433 1.3455 1.351 1.3413 1.5583 1.553 1.5713 1.5556 1.4415 1.4397 1.1007 1.096 1.1052 1.1043 1.0988 1.1058 1.0991 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 10 7 7 12 1 1 1 7 7 15 7 7 7 17 17 18 7 7 7 20 20 21 2 2 5 3 3 6 4 4 5 5 6 7 7 7 7 7 7 8 8 8 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 9 10 11 10 11 11 12 13 13 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 8 8 6 8 8 5 6 6 116.3673 117.0425 110.9403 108.7207 116.1942 108.4247 107.3286 104.8503 122.7544 127.6373 109.5957 111.7253 105.3633 104.8777 109.7715 113.9424 110.7455 109.1563 109.1841 114.137 107.6743 107.9024 108.5923 107.1655 112.7531 112.1936 108.0332 107.5423 108.9276 111.0693 122.8459 126.049 110.7695 124.0678 125.1081 117.3172 117.5644 125.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 14 14 13 13 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 12 12 14 14 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 2 8 4 6 3 8 4 5 12 13 12 13 12 13 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 5 2 5 3 6 3 -176.3717 1.4904 -175.3856 5.4884 174.3454 -3.0524 176.1266 -4.7494 64.6578 -116.768 -54.4854 124.0889 -172.4088 6.1654 58.0378 174.544 -60.6043 177.3587 -66.1351 58.7166 -69.8778 46.6283 171.4801 174.9737 -67.5641 54.1596 54.2671 171.7292 -66.547 -60.1342 57.328 179.0518 170.6471 -70.6093 52.8256 -64.5519 54.1917 177.6265 50.615 169.3586 -67.2066 -11.2378 171.137 169.9607 -7.6645 12.6399 -170.2976 -168.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.9109999999999 AuxInfo=1/0/N:10,11,9,8,12,13,14,7,1,2,3,4,5,6/E:(1,2)(5,6)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,13.2,14.2/rA:22ClClClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s7;s7;s2s5s8;s3s6s8;s4s5s6;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.271713 0.000000 3.947888 5.536367 0.000000 6.302347 5.184897 5.157530 0.000000 4.553845 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 0.74381 1.22406 0.97381 1.01180 1.08155 0.92288 1.80076 1.79895 1.78895 0.22762 0.22761 0.22837 0.89667 0.87524 0.74870 0.91336 0.86836 0.67005 0.74384 1.22400 0.97501 1.00862 1.09878 0.90664 1.80142 1.78625 1.80095 0.22650 0.22794 0.22706 0.91615 0.72180 0.90443 0.86007 0.57728 0.90997 0.74384 1.22399 0.97514 1.00823 1.10205 0.89972 1.80295 1.78432 1.80131 0.22626 0.22816 0.22722 0.93688 0.69668 0.90724 0.87245 0.54488 0.92537 0.74384 1.22400 0.97485 1.00914 1.10338 0.89446 1.78260 1.80462 1.80107 0.22805 0.22620 0.22725 0.67668 0.95830 0.90406 0.49266 0.92530 0.91686 1.15974 0.83029 0.88692 0.73157 0.96300 1.10342 0.86556 -0.05958 0.15027 0.25974 1.15975 0.83029 0.88808 0.72218 0.96514 1.09574 0.87042 -0.05359 0.13279 0.27323 1.17435 0.81390 0.72719 0.48723 0.82959 0.89134 0.86130 -0.03093 -0.00302 -0.01736 1.17436 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-387.9645 -34.3239 0.7916 0.1337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.9109999999999 AuxInfo=1/0/N:10,11,9,8,12,13,14,7,1,2,3,4,5,6/E:(1,2)(5,6)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,13.2,14.2/rA:22ClClClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s7;s7;s2s5s8;s3s6s8;s4s5s6;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.345497 0.000000 4.063021 5.724103 0.000000 6.990700 5.291898 5.276903 0.000000 4.960407 2.633542 4.530270 2.692856 0.000000 4.869134 4.536254 2.621119 2.692857 2.384445 0.000000 2.857708 3.298652 3.433383 6.125648 3.894282 3.933294 0.000000 3.224376 2.881844 2.882353 4.581321 2.482153 2.476926 1.558291 0.000000 1.891918 3.275711 4.377936 6.941095 4.525312 4.896898 1.553039 2.563212 0.000000 4.255327 3.277476 4.660955 6.642267 4.322876 4.806882 1.571258 2.543389 2.534421 0.000000 3.298307 4.852559 3.003015 6.975816 5.113636 4.471361 1.555622 2.643541 2.504211 2.478250 0.000000 3.942601 1.833215 4.095275 3.933406 1.343261 2.717901 2.633762 1.441469 3.230945 3.109327 3.990298 0.000000 3.816360 4.104121 1.817572 3.945472 2.733033 1.350997 2.690908 1.439695 3.721326 3.751010 3.137520 2.354267 0.000000 5.324675 3.905810 3.891499 1.795462 1.345529 1.341275 4.340115 2.789574 5.169657 4.966290 5.239026 2.284779 2.296065 0.000000 2.427824 4.143118 5.011986 7.997504 5.581197 5.866837 2.186314 3.514846 1.100699 2.812776 2.621356 4.262642 4.619286 6.214360 0.000000 2.417714 2.506292 5.144630 6.845772 4.267434 5.159965 2.234868 2.866540 1.095993 2.810154 3.494017 3.015284 4.165465 5.151360 1.807587 0.000000 4.516731 4.019211 5.356781 7.740147 5.379279 5.828832 2.197758 3.501819 2.709952 1.105240 2.688623 4.121360 4.688895 6.046731 2.536011 3.049177 0.000000 5.048314 3.969825 4.546660 6.501191 4.488262 4.689124 2.197443 2.831390 3.490135 1.104323 2.664159 3.471028 3.733891 4.929628 3.766257 3.855634 1.783875 0.000000 4.631593 2.493685 5.348162 6.421915 3.954143 4.981431 2.255728 2.793684 2.882322 1.098828 3.483487 2.809326 4.123281 4.840637 3.301479 2.724203 1.782029 1.789060 0.000000 3.769657 5.316035 4.062094 7.984613 5.980672 5.543121 2.158240 3.548318 2.732208 2.570269 1.105758 4.769834 4.214937 6.235430 2.396431 3.702025 2.301875 2.835114 3.618875 0.000000 2.830461 5.377622 2.635510 7.160226 5.461188 4.541025 2.224982 3.026983 2.727010 3.469944 1.099104 4.415700 3.222076 5.451948 2.849382 3.792181 3.661180 3.732007 4.394869 1.784151 0.000000 4.251986 5.334536 2.747896 6.761066 5.199097 4.263474 2.220153 2.888951 3.491105 2.790244 1.101886 4.242069 3.047569 5.131367 3.679065 4.393063 3.138820 2.514540 3.809149 1.780825 1.791052 0.000000 0.5372052 0.3231213 0.2492601 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6786 NPrTT= 32192 LenC2= 5946 LenP2D= 18756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.33D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2258.14586410108 -2258.14185716576 0.004006935314 -2258.39984901556 -0.257991849795 -2258.40196318877 -0.002114173211 -2258.43477882753 -0.032815638760 -2258.43801464041 -0.003235812875 -2258.43823375736 -0.000219116958 -2258.43824755507 -0.000013797705 -2258.43834004085 -0.000092485785 -2258.43834015468 -0.000000113823 -2258.43834004771 0.000000106963 -2258.43834049266 -0.000000444949 -2258.43834054170 -0.000000049035 -2258.43834054235 -0.000000000655 -2258.43834054248 -0.000000000130 -2258.43834054246 0.000000000024 -2258.43834054244 0.000000000021 -2258.43834054 17 2.252128424303e+03 -8.139113681817e+03 2.231565793085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59607233e+00 2.35265024e-01 8.72222880e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007886756 -0.014006832 -0.036964156 -0.013071573 0.042449593 0.004161655 -0.010116308 -0.043431309 -0.003858212 0.039700675 0.001061186 -0.005633636 0.005658889 -0.007547634 -0.001835057 0.005348350 0.008088956 0.000002413 -0.007889539 0.000994015 0.000632055 -0.005829310 0.001475612 0.002148508 -0.016464815 0.019499442 0.020350919 -0.009242016 0.004121641 0.014258216 -0.010098100 -0.008901795 -0.001422219 0.031630527 -0.031527665 -0.007033738 0.032613623 0.030316964 -0.000328298 -0.056909088 -0.000656373 0.008279533 0.002979592 -0.002453301 0.002382062 0.001984312 -0.003202964 0.001663656 -0.002984116 -0.005645045 -0.000922578 0.003886001 0.001367069 0.002008420 0.000320543 0.004563855 -0.001501799 -0.003643029 0.007358777 0.001735253 0.002446427 -0.001699489 -0.000395641 0.001792197 -0.002224703 0.002272643 0.056909088 0.015870316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2258.46141024284 -2258.46146158897 -0.000051346130 -2258.46146182919 -0.000000240215 -2258.46170280770 -0.000240978517 -2258.46170279237 0.000000015329 -2258.46170294004 -0.000000147662 -2258.46170330521 -0.000000365171 -2258.46170331615 -0.000000010938 -2258.46170331789 -0.000000001741 -2258.46170331797 -0.000000000088 -2258.46170331795 0.000000000020 -2258.46170331797 -0.000000000018 -2258.46170332 12 2.251320368769e+03 -8.060187151015e+03 2.192525399213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 0.74383 1.22403 0.97409 1.01204 1.08237 0.92902 1.80209 1.79903 1.78622 0.22785 0.22799 0.22903 0.90958 0.87171 0.70821 0.96723 0.89874 0.66548 0.74386 1.22397 0.97536 1.00906 1.09829 0.91872 1.80105 1.78430 1.80161 0.22697 0.22873 0.22747 0.90602 0.68848 0.90735 0.89058 0.61060 0.94847 0.74386 1.22396 0.97541 1.00883 1.10173 0.91170 1.80264 1.78352 1.80078 0.22662 0.22879 0.22757 0.92896 0.67883 0.89674 0.89981 0.59201 0.92882 0.74386 1.22397 0.97515 1.00948 1.10269 0.90394 1.78093 1.80440 1.80159 0.22872 0.22660 0.22754 0.64822 0.95100 0.90680 0.52153 0.94397 0.94423 1.15969 0.83033 0.88655 0.71526 0.96939 1.11135 0.87116 -0.09338 0.12727 0.27070 1.15970 0.83033 0.88766 0.70841 0.97955 1.09747 0.87318 -0.07383 0.10692 0.27114 1.17442 0.81393 0.72548 0.52687 0.80962 0.88941 0.85382 0.05446 0.01160 -0.01028 1.17444 0.81395 0.75398 0.36890 0.91206 0.85710 0.78498 -0.19759 -0.32387 0.19575 1.17448 0.81400 0.73022 0.81296 0.94189 0.91371 0.72183 0.22720 0.20566 0.07552 1.17425 0.81426 0.72282 0.72093 0.92538 0.92626 0.85210 0.20896 0.20672 0.14197 1.17424 0.81424 0.72191 0.72119 0.90010 0.86938 0.93940 0.19349 0.12647 0.23495 1.17448 0.81393 0.75097 0.70152 0.88072 0.82418 0.80469 0.06566 0.08721 0.23038 1.17448 0.81391 0.74908 0.74157 0.88130 0.82813 0.79971 0.09364 0.07942 0.22719 1.17436 0.81434 0.77028 0.53589 0.84370 0.88295 0.82106 0.01801 0.30897 0.21321 0.51040 0.22184 0.50960 0.20289 0.50955 0.26804 0.50843 0.25909 0.51044 0.24705 0.51146 0.27977 0.50798 0.23796 0.51010 0.26144 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 Cl Cl Cl Cl N N C C C C C C C C H H H H H H H H -0.058553 0.009117 0.039426 0.055375 0.151676 0.159459 0.150665 0.660305 -0.617467 -0.693643 -0.695375 -0.333733 -0.388430 -0.382767 0.267761 0.287501 0.222408 0.232475 0.242511 0.208774 0.254056 0.228459 0.00000 -1.49465600e+00 1.99803473e-01 1.05633928e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7990 0.5078 2.6849 4.6797 -110.1982 -115.2094 -112.6445 -1.7244 -5.3157 -0.9294 2.4858 -2.5253 0.0395 -1.7244 -5.3157 -0.9294 -44.8897 1.2773 63.1546 -24.1064 7.0562 29.8703 7.8392 -1.2297 15.8356 -0.0460 -3119.5061 -1656.5365 -780.6071 -29.3251 -157.6384 -19.9330 -56.8054 -154.8617 -54.2614 -845.7972 -690.9385 -406.5051 -24.2611 -37.6157 -2.8181 0 -2258.4617033 4.106E-9 8.296E-6 1.8481556,-1.8775303,0.0293748,-1.2820167,-3.9520589,-0.6909821 C01 [X(C8H8Cl4N2)] -1.494656 0.1998035 1.0563393 @ -0.000000333 -0.000007405 0.000000964 0.000014503 -0.000004051 -0.000016996 -0.000004475 -0.000002876 0.000013091 0.000002472 -0.000021327 -0.000004311 -0.000000773 -0.000008091 -0.000006816 -0.000004111 -0.000014451 -0.000001680 0.000008053 0.000002497 -0.000007769 -0.000004163 -0.000004496 0.000000062 -0.000000941 0.000005998 0.000006630 0.000004802 0.000009921 0.000004573 -0.000013210 0.000009954 0.000010995 0.000005549 -0.000007931 -0.000000916 -0.000008310 -0.000005446 0.000004535 -0.000002645 -0.000021382 0.000000506 0.000001020 0.000006816 -0.000002678 0.000006950 0.000000071 -0.000009860 0.000005616 0.000013143 -0.000004062 0.000001868 0.000010941 -0.000001785 0.000008561 0.000008523 -0.000009695 -0.000003119 0.000013939 0.000006862 -0.000008406 0.000006670 0.000010520 -0.000008908 0.000008986 0.000007831 265.9109999999999 AuxInfo=1/0/N:10,11,9,8,12,13,14,7,1,2,3,4,5,6/E:(1,2)(5,6)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,13.2,14.2/rA:22ClClClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s7;s7;s2s5s8;s3s6s8;s4s5s6;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000180246 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.9109999999999 0 1 AuxInfo=1/0/N:10,11,9,8,12,13,14,7,1,2,3,4,5,6/E:(1,2)(5,6)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,13.2,14.2/rA:22ClClClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s7;s7;s2s5s8;s3s6s8;s4s5s6;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27230.inp" -scrdir="/scratch/" chk=000180246-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 3 3 2 2 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 (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| 0.000267 0.000069 0.129043 0.026913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.178662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.8796775763 188 416 188 69 69 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 22 22 22 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 0 265.9109999999999 AuxInfo=1/0/N:10,11,9,8,12,13,14,7,1,2,3,4,5,6/E:(1,2)(5,6)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,13.2,14.2/rA:22ClClClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s7;s7;s2s5s8;s3s6s8;s4s5s6;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.345497 0.000000 4.063020 5.724103 0.000000 6.990700 5.291898 5.276902 0.000000 4.960406 2.633542 4.530270 2.692855 0.000000 4.869133 4.536254 2.621119 2.692857 2.384445 0.000000 2.857708 3.298652 3.433384 6.125647 3.894281 3.933293 0.000000 3.224376 2.881844 2.882353 4.581321 2.482154 2.476926 1.558290 0.000000 1.891918 3.275711 4.377936 6.941095 4.525311 4.896898 1.553039 2.563212 0.000000 4.255328 3.277477 4.660956 6.642267 4.322877 4.806881 1.571258 2.543389 2.534422 0.000000 3.298307 4.852559 3.003016 6.975816 5.113636 4.471361 1.555622 2.643540 2.504212 2.478250 0.000000 3.942601 1.833216 4.095275 3.933405 1.343261 2.717901 2.633762 1.441470 3.230945 3.109328 3.990298 0.000000 3.816360 4.104121 1.817572 3.945472 2.733033 1.350997 2.690907 1.439695 3.721325 3.751010 3.137520 2.354266 0.000000 5.324675 3.905811 3.891499 1.795461 1.345529 1.341274 4.340115 2.789575 5.169657 4.966291 5.239026 2.284780 2.296066 0.000000 2.427824 4.143117 5.011986 7.997503 5.581196 5.866836 2.186314 3.514845 1.100699 2.812777 2.621356 4.262642 4.619285 6.214360 0.000000 2.417715 2.506292 5.144630 6.845772 4.267434 5.159965 2.234868 2.866541 1.095993 2.810155 3.494017 3.015285 4.165464 5.151361 1.807586 0.000000 4.516731 4.019211 5.356782 7.740147 5.379280 5.828832 2.197758 3.501819 2.709953 1.105240 2.688624 4.121361 4.688895 6.046732 2.536012 3.049177 0.000000 5.048314 3.969825 4.546660 6.501191 4.488262 4.689124 2.197443 2.831389 3.490135 1.104323 2.664159 3.471028 3.733891 4.929629 3.766257 3.855633 1.783876 0.000000 4.631594 2.493685 5.348162 6.421915 3.954144 4.981431 2.255728 2.793684 2.882322 1.098828 3.483487 2.809327 4.123281 4.840638 3.301479 2.724203 1.782028 1.789060 0.000000 3.769658 5.316034 4.062095 7.984613 5.980672 5.543121 2.158240 3.548318 2.732208 2.570269 1.105759 4.769834 4.214937 6.235431 2.396430 3.702024 2.301874 2.835114 3.618874 0.000000 2.830461 5.377621 2.635510 7.160226 5.461187 4.541025 2.224982 3.026982 2.727009 3.469944 1.099103 4.415700 3.222075 5.451947 2.849382 3.792180 3.661180 3.732007 4.394868 1.784151 0.000000 4.251986 5.334536 2.747896 6.761066 5.199097 4.263473 2.220153 2.888950 3.491104 2.790244 1.101885 4.242069 3.047568 5.131367 3.679064 4.393062 3.138820 2.514540 3.809149 1.780825 1.791051 0.000000 C8H8Cl4N2 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 0 265.9109999999999 AuxInfo=1/0/N:10,11,9,8,12,13,14,7,1,2,3,4,5,6/E:(1,2)(5,6)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,13.2,14.2/rA:22ClClClClN2N2CC3CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s7;s7;s2s5s8;s3s6s8;s4s5s6;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5372052 0.3231213 0.2492601 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= 6786 NPrTT= 32192 LenC2= 5946 LenP2D= 18756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.33D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2258.18882034996 -2258.16039640660 0.028423943356 -2258.41396740363 -0.253570997032 -2258.41397403099 -0.000006627351 -2258.45675382901 -0.042779798021 -2258.46133773642 -0.004583907411 -2258.46165445963 -0.000316723213 -2258.46167391627 -0.000019456645 -2258.46167509938 -0.000001183103 -2258.46169065904 -0.000015559661 -2258.46169069382 -0.000000034786 -2258.46169042902 0.000000264804 -2258.46169116684 -0.000000737816 -2258.46169117530 -0.000000008466 -2258.46169117559 -0.000000000283 -2258.46169117561 -0.000000000021 -2258.46169117561 -0.000000000005 -2258.46169118 17 2.251320450848e+03 -8.060187142651e+03 2.192525323052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 939524096 MDV= 781572650 LenX= 781572650 LenY= 781536865 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206651. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.19D-14 1.45D-09 XBig12= 3.04D+02 8.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.19D-14 1.45D-09 XBig12= 8.49D+01 1.81D+00. 66 vectors produced by pass 2 Test12= 1.19D-14 1.45D-09 XBig12= 8.17D-01 1.36D-01. 66 vectors produced by pass 3 Test12= 1.19D-14 1.45D-09 XBig12= 1.19D-03 5.12D-03. 53 vectors produced by pass 4 Test12= 1.19D-14 1.45D-09 XBig12= 3.66D-07 5.82D-05. 12 vectors produced by pass 5 Test12= 1.19D-14 1.45D-09 XBig12= 4.01D-11 9.15D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.45D-09 XBig12= 1.37D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.551 0.725 148.697 -10.512 -3.098 92.642 305.558 2.234 313.332 -21.998 -8.039 149.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1106.900S Fri Oct 6 06:13:40 2017 -100.74124 -100.73317 -100.73146 -100.69793 -14.06147 -14.05952 -10.05927 -10.05048 -10.04953 -9.99659 -9.97617 -9.97099 -9.91706 -9.90653 -9.22044 -9.21239 -9.21040 -9.17660 -7.04633 -7.03862 -7.03667 -7.03287 -7.03159 -7.02482 -7.02314 -7.02280 -7.02113 -7.00230 -6.98884 -6.98847 -0.98561 -0.89446 -0.84318 -0.80355 -0.79674 -0.79066 -0.75688 -0.72465 -0.64375 -0.63470 -0.62862 -0.62022 -0.54837 -0.53307 -0.48172 -0.46124 -0.45437 -0.42928 -0.42302 -0.41576 -0.41325 -0.39628 -0.37145 -0.36351 -0.36132 -0.35630 -0.34582 -0.33833 -0.33073 -0.30391 -0.30097 -0.29636 -0.29547 -0.28896 -0.28439 -0.26772 -0.26455 -0.25900 -0.25146 -0.11648 -0.11199 -0.07821 -0.04013 -0.02725 -0.02384 0.01837 0.07249 0.08344 0.09506 0.10125 0.10164 0.13108 0.14371 0.14874 0.15297 0.15799 0.16606 0.18256 0.18574 0.20180 0.21502 0.21929 0.22809 0.24480 0.25086 0.27288 0.27960 0.29577 0.30461 0.31065 0.31385 0.33176 0.34545 0.34925 0.35635 0.36270 0.38442 0.38555 0.39153 0.40297 0.44061 0.44403 0.47037 0.48242 0.49474 0.51003 0.51534 0.54741 0.56696 0.57599 0.58864 0.61393 0.62727 0.63331 0.66327 0.67322 0.68383 0.68756 0.70568 0.70891 0.71520 0.72967 0.73201 0.75205 0.77569 0.79817 0.81323 0.85976 0.89722 0.91317 0.92520 0.95386 0.96563 0.99828 1.03704 1.06526 1.09331 1.12118 1.13572 1.14710 1.16528 1.16790 1.18844 1.20733 1.29281 1.33992 1.37868 1.42348 5.84694 5.86049 5.86637 5.87111 5.87316 5.88126 5.88559 5.90341 5.90990 5.92320 5.93208 5.94904 8.67750 8.75766 8.85665 8.88069 22.29534 22.39106 22.51034 22.52934 22.58494 22.61067 22.64415 22.65121 31.47119 31.47455 217.55438 217.65325 217.76721 217.79770 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 Cl Cl Cl Cl N N C C C C C C C C H H H H H H H H -0.058572 0.009120 0.039376 0.055368 0.151751 0.159585 0.150739 0.660514 -0.617577 -0.693602 -0.695467 -0.333766 -0.388563 -0.382845 0.267769 0.287499 0.222378 0.232447 0.242509 0.208780 0.254089 0.228468 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 Cl Cl Cl Cl N N C C C C C C C C -0.058572 0.009120 0.039376 0.055368 0.151751 0.159585 0.150739 0.660514 -0.062309 0.003733 -0.004130 -0.333766 -0.388563 -0.382845 0.00000 1.36051596e+00 3.79909755e-01 -1.18081323e+00 1.73551021e+02 7.24798231e-01 1.48697219e+02 -1.05116634e+01 -3.09824321e+00 9.26419472e+01 -14.3533 -5.8564 -0.0020 0.0003 0.0009 5.4959 15.9264 49.4119 52.7251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0905 49.4060 52.7188 137.2123 159.0121 171.6382 177.3998 186.5600 212.3210 220.2958 232.1067 285.3553 310.9820 339.3232 360.9575 370.5900 391.4493 420.7562 463.5888 491.3301 540.0471 581.2393 584.4751 653.0308 690.0480 733.0635 769.9066 789.0095 834.0478 902.2989 930.3830 951.7526 998.9105 1014.9546 1087.9844 1129.9587 1162.8193 1186.9360 1220.9809 1240.3428 1249.8924 1278.4862 1304.4923 1384.3375 1406.7384 1415.2576 1447.2908 1464.7057 1475.7284 1484.1813 1497.3369 1507.8683 2994.7660 3000.1739 3067.1556 3082.1702 3091.3375 3134.4700 3136.5498 3165.4829 13.3279 10.7425 10.3110 12.8954 2.7941 1.3069 11.8479 7.6782 7.4957 7.2393 4.8203 4.9048 3.7396 14.2984 4.6207 1.1090 2.7689 11.6986 3.6866 4.5127 9.0783 4.2135 11.1536 9.6770 5.9818 12.1695 10.3976 10.4194 2.9019 1.6779 1.9855 1.5896 3.8295 1.3007 1.5975 1.9873 6.9785 3.4423 3.3811 7.9085 3.1568 1.3388 5.3057 1.1778 1.1973 8.8032 1.1020 1.0731 1.0522 1.0750 1.4269 2.6929 1.0391 1.0393 1.0609 1.0987 1.0956 1.0969 1.1002 1.1066 0.0016 0.0154 0.0169 0.1430 0.0416 0.0227 0.2197 0.1575 0.1991 0.2070 0.1530 0.2353 0.2131 0.9700 0.3547 0.0897 0.2500 1.2202 0.4668 0.6418 1.5600 0.8387 2.2449 2.4314 1.6782 3.8531 3.6313 3.8217 1.1894 0.8049 1.0126 0.8483 2.2514 0.7894 1.1142 1.4950 5.5595 2.8573 2.9698 7.1685 2.9056 1.2893 5.3195 1.3299 1.3960 10.3887 1.3601 1.3565 1.3501 1.3952 1.8849 3.6074 5.4906 5.5114 5.8801 6.1498 6.1689 6.3499 6.3770 6.5329 0.1777 0.8622 1.1433 0.0801 0.2583 0.1008 0.1223 0.0976 0.5824 1.2476 0.2216 7.4209 3.0544 2.1647 4.1463 0.0922 0.9066 5.0826 4.6953 2.2803 0.0677 9.3198 1.0357 2.0691 25.3721 114.2542 1.6744 152.4380 0.7269 9.9322 6.0514 4.8940 2.8865 2.8759 9.1634 31.0846 6.5515 36.5253 109.7707 54.9675 98.3642 10.3858 105.9491 27.5018 31.2557 279.1865 31.7319 19.7904 0.8793 36.3369 191.9489 136.9008 9.2610 43.9085 17.4471 8.0931 45.2221 9.8694 7.6262 2.5673 17 17 17 17 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