Gaussian 09 GINC-KIMIK2023 CBGUSER 000266809 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 307.0453999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,10,13,14,9,12,11,1,2,8,7,4,6,3,5/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:26ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;s9;s7s9;s8s9;s1s12;s2s11;s13s14;s10;s10;s16;s17;s18s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6653.inp" -scrdir="/scratch/" chk=000266809.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 000266809 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 15 16 16 17 17 18 18 19 19 20 13 14 7 8 7 8 11 12 10 11 12 16 17 14 13 15 15 21 18 22 19 23 20 24 20 25 26 1.7061 1.7061 1.2137 1.2137 1.2123 1.2123 1.4924 1.4924 1.4773 1.4103 1.4103 1.4048 1.4048 1.4051 1.4051 1.3955 1.3955 1.0948 1.3964 1.0928 1.3964 1.0928 1.399 1.09 1.399 1.09 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 5 4 4 6 10 10 11 9 9 16 7 7 9 8 8 9 1 1 12 2 2 11 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 11 11 6 12 12 11 12 12 16 17 17 9 14 14 9 13 13 12 15 15 11 15 15 14 21 21 18 22 22 19 23 23 20 24 24 20 25 25 19 26 26 126.6072 117.014 116.3582 126.6069 117.0162 116.3564 121.2818 121.2838 117.4344 119.9584 119.9635 120.0781 121.014 117.9972 120.9825 121.015 117.9975 120.9811 119.5392 119.3329 121.1264 119.5396 119.3335 121.1254 118.3062 120.8466 120.8472 119.7653 120.1355 120.0927 119.7652 120.1332 120.0951 120.1375 119.7633 120.0983 120.1379 119.7646 120.0965 120.1142 119.9438 119.942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 5 5 4 4 6 6 11 11 12 12 10 10 12 12 10 10 11 11 9 9 17 17 9 9 16 16 7 7 9 9 8 8 9 9 1 1 12 12 2 2 11 11 10 10 22 22 10 10 23 23 16 16 24 24 17 17 25 25 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 14 9 14 9 13 9 13 16 17 16 17 7 14 7 14 8 13 8 13 18 22 18 22 19 23 19 23 2 15 2 15 1 15 1 15 14 21 14 21 13 21 13 21 20 24 20 24 20 25 20 25 19 26 19 26 18 26 18 26 -62.9142 117.9923 118.627 -60.4664 -62.8986 118.0086 118.642 -60.4507 67.6544 -112.3483 -112.3464 67.6509 -0.0494 179.0169 179.9514 -0.9823 -0.0453 179.0203 179.9539 -0.9805 179.7988 -1.1286 -0.1986 178.874 179.8088 -1.119 -0.1938 178.8784 0.6459 -178.9009 -178.4478 2.0054 0.6409 -178.906 -178.4522 2.0009 179.4669 -0.5341 -0.9853 179.0137 179.4601 -0.5389 -0.9921 179.0089 0.3937 -179.9589 -178.6793 0.968 0.392 -179.9628 -178.6806 0.9647 -0.1971 179.8045 -179.8432 0.1583 -0.1983 179.8001 -179.8424 0.156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 9870 NPrTT= 50522 LenC2= 8610 LenP2D= 27959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.49D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00461 0.00721 0.01523 0.01670 0.01736 0.01781 0.01857 0.01967 0.02037 0.02076 0.02084 0.02090 0.02102 0.02112 0.02117 0.02121 0.02122 0.02148 0.02193 0.02271 0.08497 0.09344 0.15868 0.15997 0.16000 0.16000 0.16002 0.16024 0.18582 0.22002 0.22017 0.23606 0.23740 0.24611 0.24870 0.24990 0.24998 0.25000 0.25005 0.25008 0.25071 0.25426 0.25847 0.26288 0.29638 0.33191 0.33876 0.34286 0.34492 0.34573 0.34770 0.34809 0.34824 0.35161 0.35606 0.41184 0.41460 0.41699 0.44218 0.44379 0.45104 0.45492 0.45838 0.45886 0.46153 0.46950 0.48438 0.71631 0.97584 0.98280 0.98924 RFO step: Lambda=-1.09025459D-07. 1 2 0.00079546 0.00000028 0.00000098 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.40853 3.40852 2.43018 2.43016 2.42498 2.42485 2.81642 2.81649 2.82495 2.67981 2.67961 2.68290 2.68282 2.66324 2.66329 2.65840 2.65845 2.06379 2.66566 2.06987 2.66569 2.06983 2.67173 2.06914 2.67174 2.06915 2.06976 2.19600 2.04514 2.04204 2.19610 2.04501 2.04207 2.12857 2.12904 2.02557 2.09656 2.09732 2.08931 2.07280 2.07652 2.13318 2.07280 2.07657 2.13314 2.10709 2.07286 2.10296 2.10730 2.07273 2.10289 2.06853 2.10727 2.10738 2.09401 2.09626 2.09270 2.09389 2.09635 2.09273 2.09861 2.08718 2.09740 2.09873 2.08710 2.09735 2.09181 2.09571 2.09566 -1.78786 1.39269 1.35746 -1.74518 -1.78350 1.39681 1.36194 -1.74094 1.04035 -2.10119 -2.10048 1.04116 0.04705 -3.13482 -3.09525 0.00606 0.04513 -3.13650 -3.09575 0.00581 3.13962 0.02022 -0.00202 -3.12142 3.13926 0.01989 -0.00228 -3.12166 -0.02690 3.08924 -3.12813 -0.01199 -0.02659 3.08956 -3.12807 -0.01192 3.12249 -0.01911 0.00585 -3.13575 3.12237 -0.01921 0.00574 -3.13584 0.00433 -3.13420 3.12377 -0.01475 0.00431 -3.13397 3.12373 -0.01455 -0.00231 3.13926 3.13619 -0.00542 -0.00202 3.13959 3.13624 -0.00534 -0.00008 -0.00008 -0.00011 -0.00009 0.00009 0.00013 -0.00006 -0.00005 0.00004 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00009 -0.00009 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00002 -0.00005 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00010 -0.00004 -0.00004 0.00009 -0.00004 -0.00014 0.00008 0.00006 -0.00015 0.00008 0.00006 -0.00007 0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00088 0.00056 0.00072 0.00040 0.00098 0.00066 0.00085 0.00052 0.00089 0.00089 0.00091 0.00091 -0.00034 -0.00001 -0.00036 -0.00003 -0.00039 -0.00006 -0.00037 -0.00003 0.00003 -0.00021 0.00002 -0.00022 0.00003 -0.00022 0.00004 -0.00021 0.00031 0.00040 -0.00002 0.00006 0.00031 0.00041 -0.00003 0.00007 0.00006 0.00006 -0.00003 -0.00003 0.00005 0.00005 -0.00003 -0.00003 -0.00006 -0.00007 0.00018 0.00017 -0.00006 -0.00008 0.00019 0.00017 0.00004 0.00003 0.00005 0.00005 0.00002 0.00003 0.00005 0.00005 -0.00023 -0.00022 -0.00010 -0.00009 0.00010 0.00014 -0.00011 -0.00008 0.00007 -0.00002 0.00007 -0.00003 0.00000 -0.00004 -0.00003 0.00004 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00007 0.00006 -0.00013 0.00000 0.00010 -0.00010 -0.00005 -0.00001 0.00006 0.00006 -0.00008 0.00002 -0.00003 0.00003 0.00001 -0.00005 0.00005 -0.00001 0.00014 -0.00003 -0.00011 0.00008 0.00003 -0.00010 0.00015 -0.00008 -0.00008 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00024 0.00024 0.00046 0.00047 -0.00162 -0.00141 -0.00143 -0.00123 0.00025 0.00046 0.00023 0.00043 -0.00020 -0.00020 -0.00017 -0.00017 0.00026 0.00005 0.00024 0.00003 0.00020 -0.00008 0.00000 -0.00028 0.00007 -0.00021 0.00027 -0.00001 -0.00017 0.00018 -0.00017 0.00018 -0.00032 -0.00009 -0.00011 0.00012 0.00011 0.00022 -0.00011 -0.00001 0.00031 0.00021 -0.00003 -0.00014 -0.00022 -0.00005 0.00006 0.00022 -0.00031 -0.00014 -0.00004 0.00014 0.00018 0.00012 0.00001 -0.00005 0.00009 0.00015 -0.00009 -0.00002 -0.00025 -0.00024 -0.00013 -0.00011 0.00007 0.00011 -0.00020 -0.00017 0.00011 -0.00004 0.00006 -0.00005 -0.00002 -0.00005 -0.00004 0.00003 0.00002 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00002 -0.00010 0.00001 0.00005 -0.00007 -0.00007 -0.00001 0.00009 0.00004 -0.00009 0.00005 -0.00008 0.00013 -0.00003 -0.00009 0.00014 -0.00005 0.00000 0.00005 -0.00005 -0.00007 0.00011 -0.00003 0.00008 -0.00004 -0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00112 0.00080 0.00118 0.00086 -0.00063 -0.00076 -0.00059 -0.00071 0.00114 0.00135 0.00113 0.00134 -0.00054 -0.00021 -0.00054 -0.00020 -0.00013 0.00000 -0.00014 -0.00001 0.00023 -0.00029 0.00002 -0.00050 0.00010 -0.00043 0.00031 -0.00022 0.00014 0.00057 -0.00019 0.00024 -0.00001 0.00031 -0.00014 0.00018 0.00017 0.00027 -0.00015 -0.00004 0.00036 0.00026 -0.00006 -0.00016 -0.00028 -0.00013 0.00024 0.00039 -0.00037 -0.00022 0.00015 0.00030 0.00022 0.00015 0.00006 0.00000 0.00011 0.00018 -0.00004 0.00002 3.40828 3.40828 2.43005 2.43004 2.42505 2.42496 2.81622 2.81632 2.82506 2.67977 2.67967 2.68285 2.68280 2.66320 2.66325 2.65843 2.65848 2.06379 2.66570 2.06986 2.66572 2.06983 2.67173 2.06914 2.67173 2.06915 2.06977 2.19608 2.04516 2.04194 2.19611 2.04507 2.04200 2.12850 2.12903 2.02566 2.09659 2.09723 2.08936 2.07271 2.07665 2.13315 2.07271 2.07671 2.13309 2.10709 2.07291 2.10292 2.10723 2.07284 2.10285 2.06861 2.10723 2.10734 2.09398 2.09625 2.09275 2.09388 2.09635 2.09276 2.09859 2.08721 2.09738 2.09870 2.08713 2.09734 2.09184 2.09570 2.09565 -1.78673 1.39349 1.35865 -1.74431 -1.78413 1.39605 1.36136 -1.74165 1.04149 -2.09984 -2.09935 1.04250 0.04651 -3.13503 -3.09579 0.00585 0.04499 -3.13650 -3.09589 0.00580 3.13985 0.01992 -0.00200 -3.12193 3.13936 0.01946 -0.00198 -3.12188 -0.02676 3.08981 -3.12832 -0.01175 -0.02660 3.08987 -3.12821 -0.01174 3.12266 -0.01884 0.00571 -3.13580 3.12273 -0.01895 0.00568 -3.13600 0.00405 -3.13433 3.12401 -0.01436 0.00394 -3.13419 3.12388 -0.01424 -0.00210 3.13941 3.13626 -0.00542 -0.00191 3.13976 3.13619 -0.00532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000024 0.002932 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358672e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 15 16 16 17 17 18 18 19 19 20 13 14 7 8 7 8 11 12 10 11 12 16 17 14 13 15 15 21 18 22 19 23 20 24 20 25 26 1.8037 1.8037 1.286 1.286 1.2832 1.2832 1.4904 1.4904 1.4949 1.4181 1.418 1.4197 1.4197 1.4093 1.4094 1.4068 1.4068 1.0921 1.4106 1.0953 1.4106 1.0953 1.4138 1.0949 1.4138 1.0949 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 5 4 4 6 10 10 11 9 9 16 7 7 9 8 8 9 1 1 12 2 2 11 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 11 11 6 12 12 11 12 12 16 17 17 9 14 14 9 13 13 12 15 15 11 15 15 14 21 21 18 22 22 19 23 23 20 24 24 20 25 25 19 26 26 125.8216 117.1777 117.0003 125.8271 117.1706 117.0019 121.9584 121.985 116.0566 120.1239 120.1673 119.7088 118.7624 118.9757 122.2224 118.7625 118.9785 122.2201 120.7274 118.766 120.4909 120.7394 118.7585 120.4865 118.5183 120.7379 120.7438 119.978 120.1069 119.9029 119.9712 120.1119 119.9046 120.2412 119.5864 120.1721 120.2483 119.5819 120.1696 119.8518 120.0755 120.0727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 5 5 4 4 6 6 11 11 12 12 10 10 12 12 10 10 11 11 9 9 17 17 9 9 16 16 7 7 9 9 8 8 9 9 1 1 12 12 2 2 11 11 10 10 22 22 10 10 23 23 16 16 24 24 17 17 25 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 14 9 14 9 13 9 13 16 17 16 17 7 14 7 14 8 13 8 13 18 22 18 22 19 23 19 23 2 15 2 15 1 15 1 15 14 21 14 21 13 21 13 21 20 24 20 24 20 25 20 25 19 26 19 26 18 26 18 -102.4368 79.795 77.777 -99.9912 -102.1869 80.0313 78.0336 -99.7483 59.6077 -120.3895 -120.3489 59.6539 2.696 -179.612 -177.345 0.347 2.5856 -179.7081 -177.3734 0.3329 179.8869 1.1583 -0.1159 -178.8444 179.8663 1.1394 -0.1309 -178.8578 -1.5411 177.0003 -179.2284 -0.687 -1.5235 177.0186 -179.225 -0.6829 178.9058 -1.0952 0.3354 -179.6655 178.8986 -1.1005 0.3287 -179.6704 0.2478 -179.5764 178.979 -0.8452 0.247 -179.563 178.9766 -0.8334 -0.1325 179.8665 179.6907 -0.3103 -0.1158 179.8852 179.6931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.0453999999998 AuxInfo=1/0/N:20,18,19,16,17,15,10,13,14,9,12,11,1,2,8,7,4,6,3,5/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:26ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;s9;s7s9;s8s9;s1s12;s2s11;s13s14;s10;s10;s16;s17;s18s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356738 0.000000 6.625827 3.781553 0.000000 3.781719 6.625882 5.894975 0.000000 6.603055 2.934364 2.167316 6.097744 0.000000 2.934149 6.603016 6.097868 2.167312 6.764519 0.000000 5.981056 2.951590 1.213668 5.442950 1.212252 5.853661 0.000000 2.951593 5.981063 5.443004 1.213666 5.853603 1.212253 5.053119 0.000000 4.010929 4.010916 3.018997 3.018948 3.391332 3.391423 2.526842 2.526865 0.000000 5.204959 5.204910 3.060628 3.060501 3.796999 3.797261 2.946358 2.946440 1.477318 0.000000 4.489782 2.692411 2.312054 4.332834 2.302875 4.577074 1.492387 3.795747 1.410269 2.516932 0.000000 2.692416 4.489792 4.332848 2.312076 4.577049 2.302851 3.795745 1.492384 1.410284 2.516970 2.410486 0.000000 1.706148 3.968233 4.954011 3.357966 4.925215 2.937162 4.275151 2.484007 2.450161 3.807965 2.783802 1.405103 0.000000 3.968238 1.706135 3.357846 4.954087 2.937298 4.925182 2.484006 4.275171 2.450167 3.807950 1.405106 2.783825 2.396261 0.000000 2.681666 2.681654 4.580195 4.580339 4.268776 4.268656 3.782011 3.782027 2.852798 4.330116 2.439069 2.439088 1.395549 1.395538 0.000000 6.137555 5.743089 2.783613 4.152653 4.236953 4.435562 3.231153 3.888727 2.495693 1.404759 3.208264 3.538929 4.754727 4.525798 5.176714 0.000000 5.743186 6.137556 4.152863 2.783566 4.435318 4.237243 3.888713 3.231296 2.495753 1.404754 3.538961 3.208361 4.525881 4.754782 5.176802 2.434067 0.000000 7.348573 7.026756 3.739740 4.838067 5.167291 5.325476 4.312820 4.819203 3.775209 2.423041 4.513937 4.751760 6.048686 5.872742 6.541371 1.396442 2.802060 0.000000 7.026792 7.348591 4.838334 3.739573 5.325267 5.167514 4.819225 4.312868 3.775236 2.423026 4.751795 4.513970 5.872774 6.048737 6.541429 2.802050 1.396430 2.424549 0.000000 7.737534 7.737545 4.668722 4.668464 5.646951 5.647141 4.997783 4.997767 4.273586 2.796268 5.148944 5.148929 6.521814 6.521834 7.126384 2.422602 2.422608 1.399004 1.399015 0.000000 2.845876 2.845883 5.463757 5.463934 5.012338 5.012154 4.654474 4.654478 3.947566 5.424884 3.433727 3.433737 2.170900 2.170898 1.094768 6.246098 6.246197 7.619871 7.619940 8.221152 0.000000 6.120449 5.379651 2.409987 4.781208 4.244193 4.617794 3.100981 4.256168 2.711963 2.170015 3.116395 3.709727 4.719497 4.291001 4.981650 1.092801 3.424922 2.162076 3.894717 3.413295 5.986614 0.000000 5.379790 6.120418 4.781369 2.410141 4.617517 4.244495 4.256124 3.101203 2.712019 2.169982 3.709741 3.116533 4.291125 4.719546 4.981770 3.424902 1.092795 3.894722 2.162086 3.413311 5.986756 4.328640 0.000000 8.150861 7.627640 4.118609 5.809254 5.803329 6.055107 4.919272 5.696474 4.649975 3.410719 5.261069 5.622322 6.863384 6.585061 7.298296 2.156263 3.892088 1.090029 3.412625 2.162142 8.350433 2.485535 4.984742 0.000000 7.627703 8.150938 5.809570 4.118489 6.054959 5.803535 5.696554 4.919335 4.650036 3.410715 5.622408 5.261133 6.585136 6.863492 7.298415 3.892080 2.156268 3.412613 1.090031 2.162135 8.350573 4.984740 2.485580 4.313302 0.000000 8.768670 8.768723 5.557206 5.556881 6.552831 6.552952 5.964182 5.964107 5.364028 3.886710 6.214350 6.214307 7.596328 7.596370 8.216826 3.409759 3.409748 2.160837 2.160828 1.090442 9.311594 4.312296 4.312296 2.489934 2.489887 0.000000 0.3407107 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74877 -100.74877 -18.82642 -18.82641 -18.82599 -18.82599 -14.24951 -14.24951 -10.01819 -10.01819 -10.00390 -10.00390 -9.98902 -9.96952 -9.94062 -9.92293 -9.92291 -9.92008 -9.91805 -9.91802 -9.23010 -9.23007 -7.05578 -7.05578 -7.04192 -7.04191 -7.04083 -7.04082 -1.20423 -1.20415 -1.03600 -1.03596 -0.90028 -0.87077 -0.83580 -0.79981 -0.77758 -0.75681 -0.71872 -0.69704 -0.67067 -0.64722 -0.61773 -0.57284 -0.55754 -0.55360 -0.54667 -0.52472 -0.51892 -0.50535 -0.49567 -0.48586 -0.47628 -0.47159 -0.46663 -0.43865 -0.43430 -0.42266 -0.41515 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22401 0.97478 1.00921 1.09529 0.92333 1.79839 1.78829 1.80199 0.22687 0.22768 0.22713 0.87723 0.74889 0.91637 0.79475 0.59965 0.92800 0.74383 1.22401 0.97478 1.00921 1.09528 0.92334 1.79876 1.78788 1.80203 0.22684 0.22771 0.22713 0.88193 0.74367 0.91688 0.80157 0.59168 0.92917 1.13262 0.85886 0.98656 0.91238 1.02633 1.32871 0.98818 0.27847 0.40779 0.21469 1.13262 0.85886 0.98656 0.91238 1.01941 1.33153 0.99229 0.27219 0.40813 0.22062 1.13264 0.85885 0.98815 0.90648 1.14399 1.13409 1.06110 0.35917 0.28341 0.25663 1.13264 0.85885 0.98815 0.90649 1.14300 1.14004 1.05615 0.35719 0.28552 0.25650 1.15947 0.83058 0.89486 0.57987 0.99959 1.01466 0.97546 0.24360 0.19327 0.10048 1.15947 0.83058 0.89485 0.57988 0.99855 1.01515 0.97602 0.23828 0.19304 0.10603 1.17432 0.81370 0.75595 0.44488 0.94452 0.89656 0.77406 -0.13103 -0.11803 0.25189 1.17425 0.81388 0.74513 0.44598 0.87790 0.83815 0.92876 -0.13271 0.23446 -0.19280 1.17428 0.81373 0.75577 0.36472 0.89409 0.82857 0.87799 -0.23671 -0.05803 0.19132 1.17428 0.81373 0.75577 0.36476 0.89653 0.82583 0.87829 -0.24172 -0.05276 0.19095 1.17431 0.81383 0.74617 0.69063 0.91505 0.86774 0.83276 0.06496 0.05146 0.25543 1.17431 0.81383 0.74617 0.69061 0.91750 0.86509 0.83296 0.07003 0.04606 0.25570 1.17431 0.81400 0.74775 0.53509 0.95697 0.88660 0.79704 0.14721 0.00678 0.19489 1.17438 0.81394 0.75633 0.53852 0.93561 0.76192 0.92260 0.06442 0.20628 0.17816 1.17438 0.81394 0.75632 0.53853 0.93474 0.76148 0.92392 0.05939 0.20628 0.18328 1.17438 0.81412 0.75581 0.51814 0.92582 0.76971 0.92926 0.01820 0.22915 0.09857 1.17438 0.81412 0.75581 0.51815 0.92645 0.76983 0.92852 0.02265 0.23055 0.09267 1.17440 0.81412 0.75794 0.52940 0.94984 0.75686 0.90768 0.14708 0.21572 -0.01994 0.50428 0.20467 0.51395 0.21494 0.51396 0.21490 0.51747 0.24189 0.51747 0.24190 0.51768 0.24336 0.8687 -0.0091 -0.0128 0.8688 -106.5459 -150.1241 -125.0127 -0.4968 -0.3026 -2.3533 20.6817 -22.8965 2.2149 -0.4968 -0.3026 -2.3533 -142.5906 2.9139 4.9626 -24.5692 1.3810 1.1257 -54.9484 1.3154 1.4765 -3.7063 -3699.7432 -3234.6253 -480.1842 2.9066 23.6171 6.2983 140.1328 28.4794 163.9939 -1201.8501 -740.6717 -618.8138 28.4572 9.6544 3.1685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.0453999999998 AuxInfo=1/0/N:20,18,19,16,17,15,10,13,14,9,12,11,1,2,8,7,4,6,3,5/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:26ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;s9;s7s9;s8s9;s1s12;s2s11;s13s14;s10;s10;s16;s17;s18s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526617 0.000000 6.796514 3.361308 0.000000 3.365031 6.796324 6.654197 0.000000 6.740399 3.702031 2.287394 6.035577 0.000000 3.698058 6.740718 6.041121 2.287376 6.218408 0.000000 6.086508 3.063438 1.285998 5.747182 1.283244 5.535035 0.000000 3.063232 6.086644 5.749617 1.285985 5.532548 1.283175 5.006200 0.000000 4.134295 4.134500 3.329416 3.327449 3.137304 3.139228 2.503237 2.503183 0.000000 5.340697 5.340582 3.611058 3.608784 3.286014 3.289539 2.927365 2.927828 1.494898 0.000000 4.597131 2.799679 2.371898 4.563901 2.367389 4.404676 1.490388 3.776557 1.418093 2.547518 0.000000 2.799541 4.597216 4.565349 2.371830 4.403129 2.367384 3.776491 1.490424 1.417991 2.547759 2.405878 0.000000 1.803716 4.076372 5.027218 3.156067 4.972893 3.301370 4.282853 2.498595 2.475483 3.849934 2.793533 1.409353 0.000000 4.076456 1.803710 3.154274 5.027095 3.303100 4.973156 2.498507 4.282995 2.475578 3.849784 1.409328 2.793625 2.418219 0.000000 2.770297 2.770210 4.461574 4.462773 4.538487 4.537301 3.797483 3.797572 2.879246 4.374144 2.444789 2.444839 1.406764 1.406793 0.000000 6.359882 5.800255 3.305751 4.812405 3.651410 3.920250 3.125541 3.966422 2.525993 1.419729 3.195382 3.633156 4.853777 4.530404 5.232300 0.000000 5.802251 6.360994 4.814116 3.303746 3.916131 3.655016 3.965867 3.126689 2.526507 1.419686 3.633660 3.196822 4.532268 4.854948 5.234030 2.455390 0.000000 7.570507 7.109686 4.347516 5.574222 4.511297 4.728872 4.249886 4.897886 3.819582 2.450875 4.532770 4.849540 6.152503 5.902209 6.611238 1.410607 2.828172 0.000000 7.111872 7.570871 5.575220 4.346517 4.723919 4.515747 4.896610 4.251596 3.819873 2.450767 4.849484 4.534168 5.903946 6.153076 6.612581 2.828013 1.410622 2.446979 0.000000 7.901775 7.900663 5.384185 5.383529 4.985791 4.990969 5.018217 5.020008 4.326972 2.832075 5.217947 5.218791 6.599194 6.598513 7.206218 2.448993 2.449094 1.413820 1.413822 0.000000 2.904987 2.904941 5.252521 5.254308 5.386573 5.384645 4.674570 4.674580 3.971356 5.466253 3.437833 3.437833 2.177653 2.177741 1.092110 6.299056 6.300960 7.687046 7.688585 8.298327 0.000000 6.385575 5.374786 2.739957 5.390197 3.778289 4.198176 2.942107 4.366266 2.741351 2.185282 3.067748 3.825331 4.845155 4.263021 5.037521 1.095326 3.449385 2.174877 3.923229 3.440147 6.040591 0.000000 5.378061 6.388186 5.392079 2.737433 4.194840 3.780738 4.366327 2.943031 2.742287 2.185283 3.826766 3.069902 4.266201 4.847733 5.040822 3.449411 1.095309 3.923371 2.174895 3.440217 6.044229 4.357366 0.000000 8.408645 7.664177 4.641654 6.567875 5.158650 5.485757 4.823604 5.809351 4.695287 3.440897 5.260686 5.738577 6.986603 6.593630 7.368039 2.171150 3.923098 1.094942 3.440745 2.180340 8.417528 2.497315 5.018311 0.000000 7.667399 8.409644 6.568654 4.641072 5.480728 5.162903 5.808085 4.825564 4.695739 3.440785 5.738830 5.262527 6.596160 6.987788 7.370218 3.922947 2.171121 3.440734 1.094949 2.180321 8.420063 5.018176 2.497278 4.348142 0.000000 8.936236 8.934840 6.281639 6.281417 5.881868 5.887342 5.992362 5.994438 5.422244 3.927346 6.288727 6.289697 7.678611 7.677798 8.301489 3.440816 3.440874 2.179577 2.179548 1.095271 9.393598 4.343555 4.343562 2.513027 2.512944 0.000000 0.3294768 0.2824901 0.1670240 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= 221 221 221 221 221 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9870 NPrTT= 50522 LenC2= 8580 LenP2D= 27765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.01D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1789.39477198240 -1789.25642316587 0.138348816534 -1789.80138688119 -0.544963715322 -1789.61528635839 0.186100522800 -1789.82776295959 -0.212476601204 -1789.91677136009 -0.089008400500 -1789.91761691704 -0.000845556941 -1789.91832288580 -0.000705968760 -1789.91837367837 -0.000050792577 -1789.91837677988 -0.000003101504 -1789.91809680795 0.000279971927 -1789.91809707553 -0.000000267582 -1789.91809645688 0.000000618648 -1789.91809719267 -0.000000735784 -1789.91809728450 -0.000000091836 -1789.91809728878 -0.000000004275 -1789.91809728901 -0.000000000228 -1789.91809728917 -0.000000000161 -1789.91809728922 -0.000000000048 -1789.91809728924 -0.000000000024 -1789.91809729 20 1.785250169776e+03 -7.830696517655e+03 2.449472436660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.41762472e-01 -3.56901649e-03 -5.03542625e-03 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 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.031368773 0.040049258 -0.005879699 0.030658127 -0.040727950 0.004946469 -0.054156172 -0.013177334 0.083192083 -0.056302341 0.014331380 -0.081536968 0.011791792 -0.068830248 -0.074765650 0.015446126 0.068538424 0.074343004 0.034924569 0.071237760 -0.009761914 0.033682488 -0.071935265 0.008775402 -0.003697883 0.000069296 0.000047460 0.002227590 -0.000037937 -0.000015209 0.004999352 0.011721771 -0.000155537 0.004774375 -0.011838142 0.000007590 -0.017465858 -0.020200655 0.002502521 -0.017129034 0.020573981 -0.001991696 0.004209113 -0.000044116 -0.000067200 0.003406700 -0.002753815 0.010160188 0.003151821 0.002674518 -0.010296943 -0.005461199 -0.001551653 0.008689090 -0.005703405 0.001680211 -0.008485818 -0.011611365 0.000129027 0.000171442 -0.001712267 0.000022237 0.000026704 -0.000385399 0.001916632 0.000288058 -0.000452991 -0.001911382 -0.000286149 -0.001478510 -0.000752302 0.002907883 -0.001546239 0.000782688 -0.002867258 -0.003538163 0.000033617 0.000052147 0.083192083 0.028067070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1789.96034857869 -1789.96061073509 -0.000262156399 -1789.96056337965 0.000047355444 -1789.96061448648 -0.000051106835 -1789.96061507020 -0.000000583714 -1789.96064573378 -0.000030663584 -1789.96064586503 -0.000000131252 -1789.96064461396 0.000001251073 -1789.96064594676 -0.000001332801 -1789.96064600753 -0.000000060774 -1789.96064600927 -0.000000001737 -1789.96064600937 -0.000000000095 -1789.96064600944 -0.000000000072 -1789.96064600948 -0.000000000044 -1789.96064600943 0.000000000055 -1789.96064601 15 1.783546122843e+03 -7.754144545610e+03 2.412281236984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 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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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74386 1.22398 0.97513 1.00953 1.09747 0.92576 1.79736 1.78745 1.80214 0.22736 0.22825 0.22740 0.85911 0.73150 0.91504 0.81806 0.64526 0.94220 0.74386 1.22398 0.97513 1.00952 1.09747 0.92575 1.79769 1.78702 1.80225 0.22733 0.22830 0.22739 0.86335 0.72592 0.91637 0.82407 0.63755 0.94389 1.13280 0.85873 0.99736 0.93318 1.10900 1.23135 0.93096 0.37568 0.38857 0.19993 1.13280 0.85873 0.99736 0.93315 1.09856 1.23793 0.93483 0.37221 0.39036 0.20159 1.13281 0.85872 0.99974 0.92708 1.04800 1.19267 1.02821 0.33381 0.36785 0.25152 1.13281 0.85872 0.99975 0.92703 1.05144 1.19539 1.02208 0.33828 0.36728 0.24754 1.15965 0.83052 0.88900 0.67666 0.97755 0.98957 0.94306 0.27553 0.21083 0.05455 1.15965 0.83052 0.88900 0.67667 0.97746 0.98999 0.94275 0.27994 0.20836 0.05263 1.17434 0.81375 0.75625 0.45449 0.93318 0.88997 0.77895 -0.12596 -0.12106 0.24139 1.17430 0.81392 0.74566 0.46949 0.86642 0.83283 0.91867 -0.13123 0.20403 -0.20061 1.17431 0.81376 0.75801 0.36578 0.89194 0.82110 0.87579 -0.22815 -0.08595 0.19096 1.17431 0.81376 0.75802 0.36579 0.89418 0.81824 0.87642 -0.23044 -0.08212 0.18947 1.17442 0.81388 0.73908 0.74098 0.89348 0.83251 0.82912 0.02929 0.05421 0.24441 1.17442 0.81387 0.73907 0.74116 0.89579 0.82943 0.82990 0.03244 0.05013 0.24534 1.17434 0.81403 0.75047 0.54362 0.96196 0.87664 0.79022 0.15262 -0.00188 0.19689 1.17439 0.81399 0.75375 0.56521 0.92799 0.77283 0.90976 0.06800 0.22361 0.16234 1.17439 0.81399 0.75376 0.56522 0.92709 0.77239 0.91110 0.06357 0.22306 0.16750 1.17441 0.81414 0.75695 0.52658 0.91816 0.76941 0.91721 0.01704 0.21931 0.10307 1.17441 0.81414 0.75695 0.52658 0.91886 0.76956 0.91634 0.02108 0.22074 0.09758 1.17444 0.81415 0.75810 0.54184 0.94631 0.75947 0.89130 0.14222 0.20737 -0.00738 0.50419 0.19849 0.51325 0.22617 0.51324 0.22609 0.51462 0.24715 0.51462 0.24718 0.51479 0.24670 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O O N N C C C C C C C C C C C C H H H H H H 0.043156 0.043167 -0.157562 -0.157541 -0.140412 -0.140312 -0.006932 -0.006967 0.204693 0.306512 0.422454 0.422374 -0.351387 -0.351557 -0.258910 -0.371876 -0.372051 -0.216282 -0.216252 -0.227812 0.297316 0.260584 0.260667 0.238227 0.238198 0.238506 0.00000 1.74392797e-01 -1.35785295e-03 -1.48617530e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4433 -0.0035 -0.0038 0.4433 -104.2116 -150.0989 -128.2605 -0.4811 -0.3622 0.1926 23.3121 -22.5752 -0.7369 -0.4811 -0.3622 0.1926 -158.5531 2.7884 5.3736 -21.2514 2.0186 1.4706 -61.4759 0.9251 1.0870 10.5484 -3785.4723 -3210.6898 -584.4628 4.2318 23.9456 9.1959 303.0941 29.7245 283.3844 -1219.7149 -778.1569 -663.6482 52.8482 10.1215 3.9023 0 -1789.960646 2.863E-9 4.953E-5 17.3319663,-16.784121,-0.5478453,-0.3577147,-0.2693209,0.1432224 C01 [X(C12H6Cl2N2O4)] 0.1743928 -0.0013579 -0.0014862 @ -0.000040895 -0.000065871 0.000006427 -0.000048554 0.000057910 -0.000006290 0.000021146 0.000032767 -0.000099192 0.000017751 -0.000019475 0.000084251 -0.000012443 -0.000035720 -0.000083845 -0.000037269 0.000055520 0.000114590 -0.000001560 0.000067204 0.000195214 0.000029774 -0.000088947 -0.000202671 0.000031472 -0.000025644 0.000002013 -0.000050878 -0.000000213 0.000029093 0.000001994 -0.000081529 -0.000008722 0.000024246 0.000094813 -0.000002302 0.000037678 0.000079244 -0.000000886 0.000042221 -0.000069225 -0.000014198 -0.000026159 -0.000002699 -0.000002934 0.000020856 0.000034113 0.000004873 0.000021839 -0.000038865 -0.000017245 -0.000013757 -0.000015691 0.000000163 -0.000014910 0.000017879 -0.000003122 0.000007068 0.000002959 0.000002482 -0.000001092 -0.000000805 -0.000000304 0.000000739 -0.000011213 -0.000007069 -0.000000324 0.000009286 0.000003791 -0.000002350 0.000003700 0.000000827 -0.000003231 -0.000000469 0.000003167 -0.000003359 0.000000973 0.000001887 307.0453999999998 AuxInfo=1/0/N:20,18,19,16,17,15,10,13,14,9,12,11,1,2,8,7,4,6,3,5/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:26ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;s9;s7s9;s8s9;s1s12;s2s11;s13s14;s10;s10;s16;s17;s18s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000266809 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H6Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.0453999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,10,13,14,9,12,11,1,2,8,7,4,6,3,5/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:26ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;s9;s7s9;s8s9;s1s12;s2s11;s13s14;s10;s10;s16;s17;s18s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7464.inp" -scrdir="/scratch/" chk=000266809-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 000266809 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000193 0.000053 0.012722 0.004280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.487359e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1768.3565877871 228 528 228 79 79 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.0453999999998 AuxInfo=1/0/N:20,18,19,16,17,15,10,13,14,9,12,11,1,2,8,7,4,6,3,5/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:26ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;s9;s7s9;s8s9;s1s12;s2s11;s13s14;s10;s10;s16;s17;s18s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526616 0.000000 6.796513 3.361308 0.000000 3.365031 6.796324 6.654197 0.000000 6.740398 3.702031 2.287394 6.035577 0.000000 3.698058 6.740717 6.041121 2.287376 6.218407 0.000000 6.086508 3.063437 1.285998 5.747182 1.283244 5.535035 0.000000 3.063231 6.086643 5.749617 1.285985 5.532548 1.283175 5.006201 0.000000 4.134295 4.134500 3.329416 3.327448 3.137304 3.139227 2.503238 2.503182 0.000000 5.340696 5.340581 3.611058 3.608784 3.286014 3.289538 2.927366 2.927828 1.494897 0.000000 4.597131 2.799678 2.371898 4.563901 2.367388 4.404676 1.490388 3.776557 1.418094 2.547518 0.000000 2.799541 4.597216 4.565349 2.371831 4.403128 2.367384 3.776491 1.490425 1.417990 2.547757 2.405877 0.000000 1.803715 4.076372 5.027219 3.156068 4.972893 3.301370 4.282853 2.498595 2.475483 3.849933 2.793533 1.409353 0.000000 4.076456 1.803710 3.154274 5.027096 3.303099 4.973156 2.498507 4.282995 2.475579 3.849784 1.409328 2.793625 2.418220 0.000000 2.770296 2.770210 4.461575 4.462773 4.538487 4.537301 3.797483 3.797572 2.879247 4.374144 2.444790 2.444839 1.406765 1.406794 0.000000 6.359882 5.800255 3.305751 4.812405 3.651410 3.920250 3.125541 3.966422 2.525993 1.419729 3.195383 3.633156 4.853777 4.530404 5.232301 0.000000 5.802251 6.360994 4.814117 3.303746 3.916131 3.655015 3.965867 3.126690 2.526507 1.419686 3.633660 3.196822 4.532268 4.854948 5.234031 2.455389 0.000000 7.570506 7.109685 4.347516 5.574222 4.511297 4.728871 4.249886 4.897886 3.819582 2.450876 4.532770 4.849540 6.152503 5.902209 6.611239 1.410606 2.828171 0.000000 7.111872 7.570871 5.575220 4.346516 4.723919 4.515747 4.896611 4.251597 3.819873 2.450768 4.849484 4.534168 5.903946 6.153076 6.612582 2.828013 1.410622 2.446979 0.000000 7.901774 7.900662 5.384184 5.383529 4.985791 4.990968 5.018217 5.020008 4.326972 2.832075 5.217947 5.218790 6.599194 6.598512 7.206218 2.448993 2.449094 1.413820 1.413821 0.000000 2.904987 2.904941 5.252521 5.254308 5.386573 5.384646 4.674571 4.674580 3.971356 5.466253 3.437833 3.437833 2.177654 2.177742 1.092109 6.299056 6.300961 7.687046 7.688585 8.298327 0.000000 6.385575 5.374786 2.739957 5.390197 3.778289 4.198175 2.942108 4.366266 2.741352 2.185283 3.067749 3.825331 4.845155 4.263021 5.037521 1.095327 3.449385 2.174877 3.923229 3.440147 6.040591 0.000000 5.378061 6.388186 5.392079 2.737433 4.194840 3.780738 4.366327 2.943031 2.742287 2.185283 3.826766 3.069902 4.266201 4.847733 5.040823 3.449411 1.095309 3.923371 2.174895 3.440217 6.044229 4.357366 0.000000 8.408644 7.664176 4.641653 6.567875 5.158650 5.485756 4.823604 5.809350 4.695287 3.440898 5.260686 5.738576 6.986603 6.593629 7.368039 2.171150 3.923097 1.094942 3.440745 2.180340 8.417527 2.497315 5.018310 0.000000 7.667400 8.409644 6.568654 4.641072 5.480728 5.162903 5.808085 4.825564 4.695738 3.440785 5.738830 5.262527 6.596160 6.987788 7.370218 3.922946 2.171121 3.440734 1.094949 2.180320 8.420064 5.018176 2.497278 4.348141 0.000000 8.936236 8.934840 6.281639 6.281418 5.881869 5.887342 5.992363 5.994438 5.422244 3.927347 6.288728 6.289697 7.678612 7.677798 8.301490 3.440815 3.440874 2.179577 2.179549 1.095272 9.393599 4.343555 4.343562 2.513027 2.512944 0.000000 C12H6Cl2N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.0453999999998 AuxInfo=1/0/N:20,18,19,16,17,15,10,13,14,9,12,11,1,2,8,7,4,6,3,5/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:26ClClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;s9;s7s9;s8s9;s1s12;s2s11;s13s14;s10;s10;s16;s17;s18s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3294768 0.2824901 0.1670240 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= 9870 NPrTT= 50522 LenC2= 8580 LenP2D= 27765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.01D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1789.40481744185 -1789.11009039775 0.294727044105 -1789.84828926530 -0.738198867545 -1789.84432748235 0.003961782941 -1789.81708583332 0.027241649034 -1789.94971577210 -0.132629938782 -1789.95957401366 -0.009858241557 -1789.96044155994 -0.000867546281 -1789.96053839640 -0.000096836461 -1789.96054680286 -0.000008406455 -1789.96057188204 -0.000025079185 -1789.96057301830 -0.000001136259 -1789.96062822747 -0.000055209170 -1789.96062861558 -0.000000388106 -1789.96062793238 0.000000683197 -1789.96062861015 -0.000000677769 -1789.96062875852 -0.000000148373 -1789.96062876388 -0.000000005357 -1789.96062876422 -0.000000000341 -1789.96062876422 0.000000000000 -1789.96062876430 -0.000000000079 -1789.96062876426 0.000000000038 -1789.96062876 22 1.783546033737e+03 -7.754144486435e+03 2.412281236147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 939524096 MDV= 598571768 LenX= 598571768 LenY= 598519343 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= 26106 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787131. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.45D-14 1.23D-09 XBig12= 4.81D+02 1.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.45D-14 1.23D-09 XBig12= 9.15D+02 7.33D+00. 78 vectors produced by pass 2 Test12= 1.45D-14 1.23D-09 XBig12= 2.26D+00 2.11D-01. 78 vectors produced by pass 3 Test12= 1.45D-14 1.23D-09 XBig12= 2.47D-03 6.91D-03. 75 vectors produced by pass 4 Test12= 1.45D-14 1.23D-09 XBig12= 1.11D-06 1.12D-04. 31 vectors produced by pass 5 Test12= 1.45D-14 1.23D-09 XBig12= 1.59D-10 1.58D-06. 3 vectors produced by pass 6 Test12= 1.45D-14 1.23D-09 XBig12= 5.50D-14 2.08D-08. 1 vectors produced by pass 7 Test12= 1.45D-14 1.23D-09 XBig12= 2.41D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 422 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.622 0.006 191.641 -0.037 -15.067 121.523 411.662 0.035 375.839 -0.281 -69.201 369.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094S Sat Mar 3 14:00:27 2018 -100.75048 -100.75045 -18.83683 -18.83677 -18.83567 -18.83561 -14.24396 -14.24392 -10.02897 -10.02896 -10.01725 -10.01724 -9.99781 -9.97860 -9.95360 -9.93340 -9.93338 -9.93014 -9.92911 -9.92906 -9.22926 -9.22922 -7.05564 -7.05562 -7.04104 -7.04102 -7.04047 -7.04045 -1.14517 -1.14499 -0.99060 -0.99052 -0.88903 -0.84626 -0.82757 -0.79799 -0.77811 -0.75859 -0.71962 -0.70030 -0.67559 -0.65740 -0.62050 -0.57712 -0.56208 -0.55784 -0.53466 -0.52539 -0.49828 -0.49774 -0.48841 -0.47710 -0.47384 -0.47052 -0.45417 -0.44666 -0.43384 -0.41689 -0.41611 -0.41054 -0.39744 -0.39690 -0.36225 -0.35282 -0.33439 -0.33349 -0.32334 -0.31646 -0.31096 -0.29984 -0.29813 -0.29291 -0.28652 -0.28560 -0.28011 -0.26606 -0.25432 -0.25008 -0.24809 -0.16193 -0.15768 -0.11022 -0.10534 -0.07951 -0.06344 -0.06055 -0.03998 0.02496 0.02676 0.05765 0.07287 0.07719 0.10235 0.10510 0.11471 0.11973 0.12514 0.13744 0.14523 0.17148 0.17629 0.18250 0.18641 0.19139 0.21203 0.21449 0.21528 0.22849 0.22956 0.25010 0.25366 0.25502 0.28608 0.28793 0.29706 0.30031 0.30389 0.30673 0.31720 0.32322 0.33738 0.33864 0.34119 0.34704 0.35300 0.35932 0.37276 0.37669 0.37763 0.38223 0.38885 0.41138 0.41214 0.42616 0.42940 0.43667 0.44192 0.45225 0.47147 0.47283 0.49099 0.50740 0.50861 0.52460 0.55270 0.56154 0.56186 0.57341 0.57923 0.57954 0.59634 0.59921 0.61104 0.61386 0.63517 0.64375 0.64392 0.65043 0.65315 0.68529 0.69281 0.70723 0.71723 0.72549 0.73263 0.73900 0.74442 0.77183 0.78136 0.78284 0.80013 0.83874 0.86872 0.87043 0.88031 0.89273 0.90504 0.92265 0.93374 0.94946 0.96259 0.97971 1.02450 1.07198 1.07784 1.09492 1.15010 1.15187 1.16487 1.18504 1.20913 1.25699 1.27588 1.36510 1.40360 1.48530 1.63407 1.66065 1.66682 1.68449 5.83674 5.84349 5.86190 5.87232 5.87345 5.88162 8.75218 8.83706 22.18762 22.39961 22.49330 22.51744 22.53225 22.57832 22.61982 22.62402 22.65098 22.65669 22.75145 22.75868 31.27749 31.31600 41.45963 41.46651 41.49283 41.50157 217.64889 217.75232 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O O N N C C C C C C C C C C C C H H H H H H 0.043146 0.043185 -0.157556 -0.157532 -0.140411 -0.140307 -0.006892 -0.006920 0.204793 0.306402 0.422410 0.422290 -0.351324 -0.351558 -0.258874 -0.371984 -0.372110 -0.216312 -0.216300 -0.227770 0.297313 0.260638 0.260718 0.238247 0.238228 0.238482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O O N N C C C C C C C C C C C C 0.043146 0.043185 -0.157556 -0.157532 -0.140411 -0.140307 -0.006892 -0.006920 0.204793 0.306402 0.422410 0.422290 -0.351324 -0.351558 0.038439 -0.111346 -0.111392 0.021935 0.021928 0.010712 0.00000 1.74165339e-01 -1.39259028e-04 -1.12046177e-03 2.29621725e+02 5.61485203e-03 1.91640710e+02 -3.68795020e-02 -1.50674870e+01 1.21522709e+02 -5.3055 -2.8246 0.0010 0.0022 0.0022 3.6017 34.2835 36.2307 46.0799 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2562 36.2187 46.0760 51.1742 61.8799 64.0732 95.7094 140.0636 155.3658 170.2423 174.7470 207.4911 228.6811 248.3441 261.9197 284.3552 312.7051 400.9127 404.9763 439.7713 459.9319 492.4042 508.4545 566.2540 571.6182 615.3541 624.8774 647.2416 679.8178 701.2551 713.7073 729.2172 748.2283 748.5573 784.0542 807.3002 855.1606 855.4407 886.3009 932.6324 982.3351 988.9909 1004.4834 1018.9867 1049.6633 1087.6445 1137.7665 1163.4110 1178.8534 1198.9486 1236.9733 1239.2960 1253.8655 1321.6216 1354.5566 1373.0091 1383.5120 1389.5623 1397.6493 1398.8733 1436.8753 1486.7084 1550.2734 1576.5635 1585.6663 1610.8301 3135.1690 3141.2040 3150.4088 3161.0261 3173.8233 3188.3758 13.8485 13.3246 9.5944 6.6240 7.6918 7.1626 9.5712 12.7994 17.7249 20.5904 6.9810 14.5483 5.4633 9.8161 6.2479 15.6043 18.5181 2.8312 6.4749 12.8806 12.2293 5.4350 5.8065 4.4878 8.2889 6.5020 8.1505 11.3611 12.6626 2.3438 4.7305 5.8948 4.4316 13.3350 2.8782 7.4563 1.3821 1.2452 10.3580 1.3914 1.3971 6.0602 1.3290 3.9395 3.0393 1.6345 8.4035 1.5726 1.0538 1.1266 10.1347 7.1984 9.1007 1.4572 6.7890 5.2457 6.6123 4.5227 12.2649 11.1476 2.3058 2.4351 8.3228 11.4078 5.9703 5.9574 1.0854 1.0884 1.0929 1.0970 1.1018 1.0938 0.0096 0.0103 0.0120 0.0102 0.0174 0.0173 0.0517 0.1479 0.2521 0.3516 0.1256 0.3690 0.1683 0.3567 0.2525 0.7434 1.0669 0.2681 0.6257 1.4677 1.5242 0.7764 0.8844 0.8478 1.5957 1.4506 1.8751 2.8042 3.4479 0.6791 1.4197 1.8468 1.4618 4.4024 1.0425 2.8631 0.5955 0.5369 4.7939 0.7131 0.7943 3.4924 0.7901 2.4101 1.9730 1.1392 6.4094 1.2541 0.8628 0.9542 9.1365 6.5138 8.4300 1.4996 7.3392 5.8264 7.4571 5.1452 14.1159 12.8525 2.8049 3.1712 11.7852 16.7061 8.8445 9.1077 6.2859 6.3276 6.3911 6.4581 6.5394 6.5512 0.3658 0.0139 2.3224 0.3205 0.2847 1.4551 0.7968 4.0454 0.8060 0.3340 0.1312 0.3252 0.0859 0.0453 0.6365 0.0256 0.0004 0.4930 0.7528 11.1808 6.2248 3.4128 2.7233 6.6162 64.5280 0.6168 4.3254 0.5532 0.0610 23.0398 36.7501 4.5211 39.4379 10.0124 7.1848 22.6013 19.0702 0.6521 46.4491 2.1500 0.3215 4.6754 0.1109 2.3180 47.5954 8.7353 0.3657 18.6176 0.0211 2.4155 143.0887 34.0283 12.1614 4.7724 6.0464 4.2798 11.6743 37.6363 14.3612 248.2158 7.2409 7.3228 78.7377 60.3631 1.3126 0.7108 0.1693 1.3102 10.9783 14.8485 17.7437 5.4102 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.01 -0.11 0.19 0.17 0.22 -0.30 0.23 0.23 -0.28 -0.24 0.08 0.40 -0.30 0.04 -0.03 -0.03 0.11 0.04 -0.03 0.10 0.00 -0.02 0.07 0.00 -0.01 0.04 -0.01 -0.01 0.04 0.01 -0.01 0.03 0.01 0.01 -0.08 -0.01 0.01 -0.07 0.00 0.01 -0.12 0.06 0.00 0.00 -0.07 0.03 0.02 0.06 0.04 -0.07 -0.07 0.07 -0.05 0.00 0.08 -0.09 0.00 0.02 -0.19 0.12 -0.03 0.02 -0.12 0.02 0.05 0.12 0.05 -0.10 -0.12 0.10 -0.06 0.00 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