Gaussian 09 GINC-KIMIK2033 CBGUSER 000262838 EM64L-G09RevD.01 7-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 183.06639999999993 0 1 AuxInfo=1/0/N:10,7,8,5,4,6,9,1,2,3/E:(2,3)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s3;s2s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20188.inp" -scrdir="/scratch/" chk=000262838.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 000262838 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 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 6 9 4 6 7 8 5 11 12 9 13 14 15 16 17 18 19 20 21 22 10 23 24 25 26 1.7981 1.8208 1.8785 1.8929 1.862 1.8658 1.5269 1.1142 1.1216 1.5313 1.1116 1.1111 1.1088 1.1089 1.1005 1.0994 1.1045 1.1016 1.1003 1.0993 1.5166 1.1141 1.0968 1.099 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 9 9 13 1 1 1 3 3 15 3 3 3 17 17 18 3 3 3 20 20 21 2 2 2 5 5 10 9 9 9 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 8 7 8 8 5 11 12 11 12 12 9 13 14 13 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 10 23 10 23 23 24 25 26 25 26 26 109.7232 108.7302 111.5629 109.0523 106.7957 110.9347 117.1252 107.2609 105.799 110.7812 109.7911 105.3457 111.7409 110.2298 110.8552 109.5772 108.3449 105.907 109.9263 107.656 107.6612 111.9796 111.9484 107.471 111.567 112.3311 109.9373 107.6865 107.2927 107.8195 110.3066 111.4465 112.0131 107.434 107.6396 107.8052 108.1899 107.134 105.0576 113.2154 111.4691 111.295 111.5548 111.5404 111.9387 107.4481 107.5668 106.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 5 5 5 23 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 11 12 5 11 12 5 11 12 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 9 13 14 9 13 14 9 13 14 2 10 23 2 10 23 2 10 23 24 25 26 24 25 26 24 25 26 -63.4178 171.369 59.2877 177.3909 52.1777 -59.9036 54.7298 -70.4834 177.4353 -61.0319 58.5863 179.3635 57.9612 177.5794 -61.6433 177.9014 -62.4805 58.2968 -177.2201 -56.1875 63.8732 63.1696 -175.7978 -55.7371 -54.1807 66.8519 -173.0873 58.0622 177.3103 -61.8136 177.9513 -62.8007 58.0754 -63.3276 55.9204 176.7965 -172.7229 65.1764 -51.7578 -49.2875 -171.3882 71.6776 66.6496 -55.4511 -172.3853 -66.7987 174.6227 48.23 55.6759 -62.9027 170.7046 170.7881 52.2095 -74.1832 177.7125 57.5459 -61.6935 -63.0994 176.734 57.4946 63.3856 -56.781 -176.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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= 5460 NPrTT= 25008 LenC2= 4998 LenP2D= 15529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.21D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00118 0.00353 0.00447 0.00515 0.00847 0.01253 0.03514 0.03639 0.03758 0.04388 0.04879 0.04936 0.05106 0.05252 0.05331 0.05661 0.05718 0.05816 0.05914 0.06000 0.06083 0.06123 0.06163 0.08709 0.08923 0.10229 0.10657 0.12656 0.12733 0.14502 0.15085 0.15801 0.15968 0.15992 0.15998 0.16000 0.16008 0.16016 0.16169 0.16207 0.16734 0.17545 0.19282 0.20221 0.20989 0.21667 0.21883 0.22276 0.22871 0.23248 0.23855 0.25549 0.29795 0.30534 0.31176 0.31627 0.32240 0.32282 0.32481 0.32620 0.32723 0.32806 0.33194 0.33518 0.33639 0.33692 0.33759 0.33822 0.33936 0.34060 0.34486 RFO step: Lambda=-3.23259892D-08. 1 2 3 0.00145175 0.00000171 0.00000000 0.00000163 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.59597 3.63479 3.62764 3.64443 3.60592 3.62618 2.92118 2.09872 2.09160 2.90433 2.09285 2.10218 2.08330 2.08344 2.08903 2.08926 2.08786 2.08998 2.08938 2.08964 2.89089 2.08564 2.09340 2.08356 2.08611 1.91193 1.92665 1.93310 1.90375 1.85165 1.93505 2.00514 1.88133 1.89431 1.91871 1.90230 1.85617 2.00092 1.92327 1.92469 1.89362 1.85021 1.86511 1.92570 1.83850 1.83810 1.97834 1.96802 1.90559 1.94335 1.93740 1.92608 1.88304 1.88591 1.88607 1.92768 1.94142 1.95059 1.87813 1.88154 1.88169 1.89975 1.87691 1.78838 1.99455 1.93911 1.95172 1.91375 1.94275 1.93332 1.89059 1.89081 1.89131 -0.91540 -3.06090 1.21866 -3.01206 1.12563 -0.87800 1.12116 -1.02434 -3.02796 -0.98761 1.06936 -3.03747 1.12297 -3.10324 -0.92689 -3.07492 -1.01795 1.15841 -3.09204 -0.99377 1.09685 1.08958 -3.09534 -1.00471 -0.94321 1.15506 -3.03751 1.07162 -3.12723 -1.02301 -3.13816 -1.05383 1.05040 -1.07348 1.01085 3.11507 -3.02745 1.11372 -0.94116 -0.90212 -3.04413 1.18418 1.12599 -1.01602 -3.07090 -1.09552 3.08945 0.86100 1.06240 -1.03581 3.01893 3.06027 0.96206 -1.26639 3.08493 0.99329 -1.11230 -1.08735 3.10420 0.99862 1.13464 -0.95700 -3.06258 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 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 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00005 -0.00048 0.00017 0.00019 0.00023 0.00006 -0.00005 0.00002 -0.00003 0.00010 0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00013 0.00001 0.00000 -0.00001 0.00000 -0.00019 0.00038 0.00001 -0.00032 0.00061 -0.00050 -0.00010 -0.00001 -0.00002 0.00008 0.00009 -0.00004 0.00002 -0.00005 0.00005 -0.00002 -0.00005 0.00005 -0.00007 -0.00007 0.00002 0.00006 -0.00007 0.00013 -0.00040 0.00011 0.00012 -0.00002 0.00007 0.00013 -0.00056 0.00009 0.00038 0.00002 0.00000 0.00008 0.00010 0.00018 0.00020 -0.00014 -0.00011 -0.00016 -0.00018 -0.00007 -0.00003 0.00011 0.00007 0.00011 0.00017 0.00014 0.00021 0.00044 0.00042 0.00048 0.00081 0.00078 0.00085 -0.00035 -0.00045 -0.00028 -0.00020 -0.00030 -0.00013 -0.00061 -0.00071 -0.00055 0.00170 0.00148 0.00179 0.00190 0.00168 0.00199 0.00163 0.00141 0.00173 0.00267 0.00239 0.00281 0.00281 0.00253 0.00295 0.00253 0.00224 0.00266 0.00049 0.00054 0.00047 0.00046 0.00051 0.00045 0.00051 0.00056 0.00049 0.00031 0.00011 0.00055 0.00025 0.00005 0.00049 0.00027 0.00007 0.00051 -0.00010 -0.00007 -0.00014 0.00007 0.00009 0.00002 -0.00035 -0.00033 -0.00040 0.00000 0.00004 -0.00004 -0.00005 -0.00004 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00006 0.00005 0.00002 -0.00008 -0.00007 0.00004 0.00007 -0.00006 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00003 0.00006 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00007 0.00000 -0.00001 -0.00004 0.00000 -0.00003 0.00036 0.00045 0.00034 0.00025 0.00034 0.00024 0.00034 0.00043 0.00032 -0.00028 -0.00030 -0.00027 -0.00016 -0.00018 -0.00015 -0.00021 -0.00024 -0.00021 0.00029 0.00029 0.00026 0.00022 0.00022 0.00019 0.00021 0.00021 0.00019 0.00022 0.00019 0.00020 0.00019 0.00016 0.00017 0.00021 0.00018 0.00020 -0.00010 -0.00008 -0.00011 -0.00015 -0.00012 -0.00015 -0.00013 -0.00011 -0.00013 -0.00012 -0.00011 -0.00013 -0.00013 -0.00012 -0.00013 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00007 -0.00012 -0.00012 -0.00008 -0.00012 -0.00011 -0.00008 0.00005 -0.00045 0.00013 0.00014 0.00019 0.00007 -0.00003 0.00000 -0.00003 0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00003 0.00011 0.00000 0.00000 -0.00001 0.00000 -0.00020 0.00045 -0.00004 -0.00026 0.00063 -0.00058 -0.00016 0.00003 0.00005 0.00002 0.00007 0.00001 -0.00001 -0.00003 0.00006 -0.00003 -0.00004 0.00006 -0.00013 -0.00007 0.00002 0.00009 -0.00002 0.00010 -0.00041 0.00009 0.00014 0.00000 0.00008 0.00011 -0.00057 0.00008 0.00039 0.00001 0.00001 0.00009 0.00010 0.00018 0.00020 -0.00015 -0.00011 -0.00015 -0.00011 -0.00007 -0.00004 0.00007 0.00007 0.00008 0.00053 0.00059 0.00055 0.00070 0.00076 0.00072 0.00115 0.00121 0.00117 -0.00063 -0.00075 -0.00056 -0.00036 -0.00048 -0.00029 -0.00083 -0.00096 -0.00076 0.00199 0.00177 0.00206 0.00212 0.00190 0.00219 0.00185 0.00163 0.00192 0.00289 0.00257 0.00300 0.00300 0.00268 0.00311 0.00275 0.00243 0.00286 0.00038 0.00046 0.00036 0.00032 0.00039 0.00030 0.00038 0.00045 0.00036 0.00019 0.00000 0.00043 0.00013 -0.00007 0.00036 0.00016 -0.00004 0.00039 -0.00020 -0.00018 -0.00021 -0.00005 -0.00003 -0.00006 -0.00047 -0.00044 -0.00047 3.59602 3.63435 3.62778 3.64457 3.60612 3.62625 2.92115 2.09872 2.09157 2.90442 2.09285 2.10217 2.08329 2.08344 2.08906 2.08926 2.08783 2.09002 2.08937 2.08961 2.89100 2.08564 2.09340 2.08355 2.08611 1.91173 1.92710 1.93306 1.90349 1.85228 1.93448 2.00497 1.88136 1.89436 1.91873 1.90238 1.85618 2.00091 1.92324 1.92475 1.89359 1.85017 1.86517 1.92557 1.83842 1.83812 1.97842 1.96801 1.90570 1.94294 1.93749 1.92623 1.88304 1.88599 1.88617 1.92711 1.94150 1.95098 1.87813 1.88155 1.88178 1.89985 1.87708 1.78858 1.99440 1.93900 1.95158 1.91364 1.94269 1.93328 1.89067 1.89088 1.89139 -0.91488 -3.06031 1.21921 -3.01136 1.12639 -0.87728 1.12231 -1.02313 -3.02679 -0.98824 1.06861 -3.03802 1.12262 -3.10372 -0.92717 -3.07575 -1.01890 1.15765 -3.09005 -0.99201 1.09891 1.09170 -3.09344 -1.00253 -0.94136 1.15668 -3.03559 1.07451 -3.12466 -1.02001 -3.13516 -1.05114 1.05351 -1.07074 1.01328 3.11793 -3.02707 1.11418 -0.94079 -0.90180 -3.04374 1.18448 1.12637 -1.01557 -3.07054 -1.09533 3.08945 0.86143 1.06253 -1.03588 3.01929 3.06043 0.96202 -1.26600 3.08472 0.99311 -1.11251 -1.08740 3.10417 0.99856 1.13417 -0.95744 -3.06306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.005953 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.496610e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 6 9 4 6 7 8 5 11 12 9 13 14 15 16 17 18 19 20 21 22 10 23 24 25 26 1.9029 1.9235 1.9197 1.9285 1.9082 1.9189 1.5458 1.1106 1.1068 1.5369 1.1075 1.1124 1.1024 1.1025 1.1055 1.1056 1.1048 1.106 1.1057 1.1058 1.5298 1.1037 1.1078 1.1026 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 9 9 13 1 1 1 3 3 15 3 3 3 17 17 18 3 3 3 20 20 21 2 2 2 5 5 10 9 9 9 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 8 7 8 8 5 11 12 11 12 12 9 13 14 13 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 10 23 10 23 23 24 25 26 25 26 26 109.5455 110.3888 110.7584 109.0771 106.0918 110.8704 114.8859 107.7924 108.536 109.9341 108.994 106.3508 114.6444 110.1952 110.2767 108.4963 106.0093 106.8627 110.3343 105.3381 105.3154 113.3505 112.7594 109.1823 111.3456 111.005 110.3564 107.89 108.0547 108.0636 110.448 111.2352 111.7607 107.6088 107.8044 107.8129 108.8475 107.5387 102.4667 114.2793 111.103 111.8255 109.6497 111.3115 110.7711 108.3231 108.3354 108.3643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 5 5 5 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 11 12 5 11 12 5 11 12 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 9 13 14 9 13 14 9 13 14 2 10 23 2 10 23 2 10 23 24 25 26 24 25 26 24 25 -52.4488 -175.3769 69.8241 -172.5783 64.4936 -50.3055 64.2377 -58.6904 -173.4895 -56.5859 61.27 -174.034 64.3415 -177.8026 -53.1066 -176.18 -58.3241 66.3719 -177.1607 -56.9391 62.8449 62.4285 -177.3498 -57.5659 -54.0418 66.1798 -174.0363 61.3992 -179.1773 -58.6141 -179.8033 -60.3797 60.1834 -61.5061 57.9174 178.4806 -173.4603 63.8116 -53.9243 -51.6876 -174.4157 67.8485 64.5144 -58.2136 -175.9495 -62.769 177.0125 49.3318 60.8712 -59.3473 172.972 175.3404 55.1218 -72.5588 176.7533 56.9112 -63.7298 -62.3003 177.8575 57.2165 65.0101 -54.8321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.06639999999993 AuxInfo=1/0/N:10,7,8,5,4,6,9,1,2,3/E:(2,3)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s3;s2s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164852 0.000000 3.022603 4.954461 0.000000 3.598116 3.189754 1.878520 0.000000 4.288104 2.720475 2.911332 1.526913 0.000000 1.798106 5.426111 1.892876 3.084125 3.630587 0.000000 3.534477 5.943752 1.862002 3.040110 4.450800 3.057953 0.000000 4.621029 6.118739 1.865772 3.096158 3.572771 3.017467 3.070954 0.000000 5.424887 1.820775 4.271138 2.531529 1.531334 5.067319 5.556127 4.937135 0.000000 6.491920 2.691191 5.445677 3.892614 2.544831 6.025092 6.914344 5.805930 1.516639 0.000000 4.533374 3.500732 2.452052 1.114249 2.186390 4.020818 3.133708 3.360012 2.715310 4.128990 0.000000 3.122196 2.788979 2.436027 1.121634 2.179287 3.216062 3.178700 4.018967 2.840300 4.263442 1.777949 0.000000 3.794786 2.856162 3.174817 2.177350 1.111576 3.260365 4.818438 3.958629 2.172859 2.822759 3.105193 2.490405 0.000000 4.940424 3.702072 3.073567 2.184913 1.111059 3.901527 4.738560 3.097648 2.156484 2.719972 2.618279 3.108749 1.773989 0.000000 2.381617 5.256532 2.526572 3.308055 3.358143 1.108820 4.033893 3.264349 4.795909 5.510404 4.340525 3.542640 2.744208 3.529039 0.000000 2.381724 6.533699 2.526188 4.058716 4.648122 1.108869 3.306668 3.227973 6.121894 7.043165 4.894411 4.237314 4.299231 4.774344 1.788112 0.000000 3.917260 6.977560 2.486896 4.010631 5.322042 3.303877 1.100506 3.255798 6.532792 7.829500 4.151392 4.201307 5.605033 5.485547 4.331143 3.173644 0.000000 4.518410 6.078927 2.496232 3.239888 4.686972 4.032429 1.099353 3.370249 5.599022 6.994019 2.938595 3.473665 5.270549 4.919526 4.920883 4.338628 1.776179 0.000000 3.085777 5.749324 2.467722 3.269917 4.723096 3.216721 1.104536 4.018464 5.709607 7.126922 3.460333 3.012910 4.971963 5.232737 4.238034 3.548705 1.775885 1.780943 0.000000 5.452923 6.275635 2.474124 3.293117 3.818814 3.988176 3.311581 1.101624 4.962321 5.850521 3.186008 4.297723 4.460178 3.262599 4.270467 4.257075 3.578013 3.240708 4.332318 0.000000 4.903874 7.122219 2.488554 4.053125 4.609374 3.249689 3.268320 1.100277 6.013784 6.867404 4.331635 4.864752 4.875884 4.150323 3.605910 3.073025 3.070908 3.661141 4.253126 1.774961 0.000000 4.906817 6.029709 2.495389 3.349479 3.333569 3.216913 4.032867 1.099262 4.705400 5.315273 3.759014 4.327239 3.589503 2.629106 3.077289 3.500469 4.266322 4.381584 4.882384 1.776477 1.777264 0.000000 6.026335 2.368634 4.491316 2.720446 2.198872 5.631073 5.529040 5.060241 1.114102 2.183736 2.427686 3.107178 3.107784 2.613354 5.519392 6.645167 6.539515 5.351869 5.739566 4.848529 6.151868 4.976213 0.000000 7.005174 3.694235 5.573409 4.216978 2.844099 6.268036 7.112604 5.571758 2.173837 1.096840 4.358802 4.823508 3.248467 2.568121 5.716164 7.204122 7.958056 7.140063 7.483096 5.523400 6.616477 4.974626 2.563473 0.000000 7.331064 2.863256 6.380197 4.702297 3.502540 7.012296 7.726480 6.805412 2.175317 1.099018 4.796706 4.944481 3.807653 3.754311 6.536438 8.056220 8.692679 7.724735 7.873390 6.767324 7.883317 6.363301 2.522770 1.770249 0.000000 6.270394 2.907533 5.647366 4.251653 2.807639 5.874332 7.229297 6.069689 2.180119 1.098835 4.732686 4.516764 2.636540 3.038437 5.209811 6.878289 8.094002 7.464985 7.382455 6.298602 7.070336 5.478001 3.108794 1.771447 1.761211 0.000000 1.0305177 0.4189688 0.3515988 -9.90829 -9.89309 -9.87830 -9.87423 -9.86755 -9.16624 -9.15662 -6.99185 -6.98175 -6.97807 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5.06055 5.08708 5.64443 5.90709 5.91699 5.91914 5.93110 5.94021 5.94772 8.69618 8.71866 22.48555 22.56228 22.59824 22.60563 22.62316 22.63891 22.67593 143.01559 217.57581 217.60030 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 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 -100.68612 -100.67613 -65.43160 -9.95584 -9.92547 -9.90829 -9.89309 -9.87830 -9.87423 -9.86755 -9.16624 -9.15662 -6.99185 -6.98175 -6.97807 -6.97790 -6.96872 -6.96861 -5.05676 -3.46744 -3.46672 -3.46638 -0.79269 -0.77910 -0.69862 -0.66508 -0.64482 -0.61825 -0.59279 -0.57095 -0.52303 -0.43541 -0.43113 -0.40678 -0.39780 -0.39107 -0.37970 -0.37331 -0.36903 -0.36113 -0.34990 -0.34747 -0.32699 -0.32519 -0.32073 -0.30766 -0.29665 -0.27170 -0.25778 -0.24777 -0.24343 -0.24219 -0.23140 -0.00274 0.00678 0.06007 0.06315 0.06675 0.08400 0.09192 0.11105 0.11939 0.12460 0.13253 0.14174 0.14849 0.15177 0.15859 0.16464 0.17257 0.17531 0.18099 0.18829 0.20290 0.20571 0.21320 0.21953 0.23250 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5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97372 1.01221 1.07879 0.92800 1.80298 1.78532 1.80012 0.22774 0.22883 0.22777 0.92171 0.70050 0.88723 0.97553 0.60566 0.91036 0.74381 1.22406 0.97374 1.01219 1.07734 0.93066 1.80211 1.78538 1.80111 0.22762 0.22889 0.22785 0.91244 0.70102 0.89827 0.96330 0.58586 0.94386 0.74953 1.22057 0.89613 1.08478 0.79917 0.24971 1.97654 1.97490 1.97582 0.00939 0.01038 0.00979 0.45597 0.43357 0.44645 0.12610 0.13832 0.12171 1.17418 0.81431 0.69546 0.79809 0.92163 0.91400 0.88202 0.17034 0.24173 0.17144 1.17430 0.81421 0.72264 0.60643 0.84786 0.92410 0.88791 -0.00248 0.21062 0.12639 1.17427 0.81420 0.70539 0.91249 0.95145 0.76863 0.95473 0.29612 0.10586 0.24182 1.17412 0.81441 0.70384 0.82443 0.92488 0.91759 0.93611 0.23734 0.22857 0.25521 1.17412 0.81441 0.70319 0.82850 0.91030 0.94977 0.91712 0.23379 0.27397 0.23649 1.17447 0.81398 0.72839 0.71143 0.90665 0.73944 0.91335 0.08797 0.08700 0.19512 1.17422 0.81429 0.72640 0.66582 0.89751 0.92587 0.90176 0.17788 0.21398 0.17206 0.50450 0.27595 0.49706 0.24037 0.50883 0.25746 0.51178 0.28846 0.50433 0.22235 0.50397 0.22040 0.50425 0.26118 0.50450 0.25879 0.50083 0.24373 0.50342 0.25706 0.50449 0.25320 0.50536 0.25941 0.50963 0.22867 0.51223 0.27558 0.51082 0.24645 0.50995 0.25642 -0.5030 -3.8967 -1.1144 4.0840 -84.8810 -91.0039 -83.1249 -1.6591 -1.5712 -0.7458 1.4556 -4.6673 3.2117 -1.6591 -1.5712 -0.7458 15.7704 -63.9375 -7.1021 18.9133 -42.3387 -14.1020 6.8930 -20.0777 6.5762 -5.0582 -2828.2744 -1054.2994 -486.9258 9.5538 -44.3014 49.9824 10.0022 -47.9293 -9.3543 -688.5007 -568.0105 -252.8538 -7.5035 -33.4290 8.8780 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 0 183.06639999999993 AuxInfo=1/0/N:10,7,8,5,4,6,9,1,2,3/E:(2,3)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s3;s2s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.129720 0.000000 3.144976 5.084109 0.000000 3.653406 3.286802 1.919666 0.000000 4.090847 2.823423 2.927826 1.545820 0.000000 1.902906 5.559079 1.928548 3.143498 3.535750 0.000000 3.738409 6.090053 1.908173 3.143021 4.539254 3.125055 0.000000 4.784646 6.304810 1.918894 3.158868 3.682808 3.074563 3.151539 0.000000 5.268348 1.923451 4.334115 2.594796 1.536905 5.015062 5.737052 5.034353 0.000000 6.173860 2.795240 5.494672 3.966219 2.576016 5.872453 7.080288 5.933095 1.529793 0.000000 4.683488 3.602522 2.494286 1.110592 2.189431 4.084981 3.352193 3.317277 2.795355 4.226302 0.000000 3.307964 2.847284 2.502217 1.106825 2.174477 3.405288 3.244182 4.095692 2.876695 4.303441 1.774987 0.000000 3.443509 2.975496 3.162404 2.190460 1.107490 3.117215 4.814370 4.100846 2.160689 2.809086 3.106731 2.503269 0.000000 4.723551 3.796514 3.079661 2.195205 1.112424 3.739863 4.851706 3.203609 2.131339 2.738072 2.587150 3.100670 1.782912 0.000000 2.438490 5.473222 2.572944 3.403426 3.292633 1.102437 4.106046 3.295249 4.744932 5.339328 4.385968 3.796119 2.690331 3.338735 0.000000 2.438211 6.647456 2.565143 4.116864 4.595654 1.102512 3.310185 3.356302 6.095507 6.928679 4.964863 4.379465 4.196495 4.689100 1.797118 0.000000 4.145999 7.125565 2.529586 4.107965 5.395287 3.360609 1.105465 3.327456 6.691655 7.965189 4.343825 4.284336 5.588916 5.578559 4.372886 3.174033 0.000000 4.713467 6.228249 2.525047 3.334229 4.819576 4.093731 1.105589 3.422569 5.838887 7.251798 3.169083 3.482100 5.309641 5.095890 4.989657 4.350108 1.787533 0.000000 3.307585 5.874562 2.515660 3.373233 4.777936 3.303446 1.104846 4.103597 5.873875 7.251878 3.715996 3.100816 4.915485 5.305825 4.339034 3.538369 1.788800 1.789000 0.000000 5.622339 6.496535 2.527479 3.380720 4.028883 4.051223 3.376478 1.105967 5.170219 6.138855 3.162107 4.347295 4.682449 3.524229 4.324199 4.369193 3.626014 3.279889 4.400166 0.000000 5.077203 7.299632 2.538014 4.120952 4.685778 3.279139 3.359179 1.105651 6.092415 6.950763 4.333019 4.957747 4.962948 4.214085 3.579401 3.184996 3.159635 3.734698 4.346583 1.784789 0.000000 5.042897 6.199331 2.545236 3.378192 3.409161 3.285552 4.116619 1.105790 4.720356 5.364688 3.626536 4.400231 3.766649 2.666791 3.125210 3.675407 4.348507 4.431862 4.973256 1.787127 1.786969 0.000000 5.990531 2.415427 4.587079 2.792714 2.191260 5.626492 5.807571 5.125199 1.103673 2.194034 2.536648 3.149601 3.087711 2.562418 5.478813 6.669274 6.794355 5.698989 6.023528 5.021586 6.224533 4.906270 0.000000 6.645761 3.799048 5.586364 4.267855 2.848647 6.032421 7.276671 5.655267 2.169603 1.107780 4.431535 4.842931 3.202950 2.553242 5.419455 7.023267 8.084609 7.418252 7.604310 5.811761 6.650293 4.947590 2.565788 0.000000 7.058320 2.943235 6.441878 4.777032 3.529885 6.896133 7.919883 6.917329 2.186769 1.102572 4.899384 4.990401 3.805245 3.759431 6.403418 7.968467 8.857408 8.008066 8.037762 7.029500 7.961868 6.383525 2.524283 1.791871 0.000000 5.802537 3.001318 5.646054 4.289562 2.825092 5.652342 7.290980 6.206129 2.180988 1.103923 4.793313 4.521094 2.606718 3.071399 5.003935 6.689996 8.125457 7.617086 7.381732 6.590631 7.144533 5.593790 3.108047 1.793104 1.789207 0.000000 0.9579452 0.4108648 0.3502762 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= 154 154 154 154 155 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 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= 5460 NPrTT= 25008 LenC2= 4985 LenP2D= 15401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.77D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1484.91032104824 -1485.01432768148 -0.104006633241 -1485.24187383096 -0.227546149476 -1485.24346408903 -0.001590258079 -1485.24856185703 -0.005097767993 -1485.24863551072 -0.000073653687 -1485.24864268076 -0.000007170040 -1485.24879407172 -0.000151390969 -1485.24879425789 -0.000000186161 -1485.24879424420 0.000000013687 -1485.24879429503 -0.000000050831 -1485.24879429551 -0.000000000477 -1485.24879429554 -0.000000000038 -1485.24879429556 -0.000000000016 -1485.24879430 14 1.480707013728e+03 -5.170031376421e+03 1.376955096116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97888439e-01 -1.53309435e+00 -4.38425482e-01 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 14 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002753057 0.035637020 0.010815036 0.006212790 0.030749283 0.013866766 0.001059915 -0.001341199 -0.001707558 -0.000599705 0.010297553 0.013026765 -0.001839207 -0.002977317 -0.003058440 -0.006034659 -0.022719890 -0.022819067 -0.009158536 0.006136355 0.009659667 -0.001428679 -0.012381299 -0.004002228 -0.001593828 -0.022723266 -0.007623199 0.010186459 -0.002667939 -0.003830306 0.001097325 0.000604497 -0.002406427 0.002437491 -0.007258011 -0.002136650 0.002333696 -0.000980369 0.002033110 0.001376329 -0.000909764 0.001778718 -0.001980220 0.000028341 0.002344094 0.003042773 -0.000132341 0.001208738 -0.003534020 -0.000657189 -0.000333582 0.001271283 -0.002512480 0.002561459 -0.000327823 0.000339452 0.001275704 0.000427500 -0.003038547 0.001192274 -0.003107065 -0.001018272 -0.001217200 0.001954034 -0.001443849 -0.003646607 -0.002054647 0.002447357 -0.006117607 -0.002354152 -0.006530016 -0.001047389 0.002660446 -0.000179910 0.002655065 -0.002800556 0.003231801 -0.002471134 0.035637020 0.008282459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1485.26006773933 -1485.26007676996 -0.000009030635 -1485.26007675692 0.000000013038 -1485.26007677799 -0.000000021070 -1485.26007677827 -0.000000000274 -1485.26007677833 -0.000000000064 -1485.26007677832 0.000000000013 -1485.26007678 7 1.480120750512e+03 -5.138559613693e+03 1.361589193496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -100.682915 -100.670717 -65.446013 -9.962372 -9.935048 -9.912056 -9.899694 -9.884269 -9.882768 -9.875520 -9.161242 -9.149517 -6.987141 -6.974738 -6.973340 -6.973187 -6.961955 -6.961830 -5.067488 -3.478469 -3.477617 -3.477282 -0.771214 -0.753963 -0.694538 -0.664304 -0.642441 -0.617817 -0.598541 -0.573925 -0.522338 -0.433997 -0.429023 -0.405147 -0.395885 -0.385666 -0.374522 -0.369212 -0.365930 -0.358804 -0.351507 -0.346714 -0.329172 -0.322883 -0.317422 -0.302095 -0.296569 -0.271946 -0.259339 -0.247040 -0.241118 -0.239692 -0.234753 -0.035786 -0.022711 0.052239 0.057302 0.059346 0.076330 0.085505 0.109459 0.115474 0.121167 0.123093 0.136084 0.142591 0.149849 0.159487 0.163629 0.167543 0.169620 0.178592 0.183869 0.196470 0.200510 0.208394 0.216540 0.225565 0.247012 0.247383 0.258041 0.264161 0.268735 0.272327 0.287986 0.298467 0.324327 0.334505 0.342993 0.353030 0.361479 0.400642 0.406704 0.424181 0.444990 0.458610 0.469650 0.488371 0.514568 0.521998 0.550001 0.562479 0.624491 0.634249 0.662523 0.707515 0.729544 0.749060 0.773505 0.801670 0.840476 0.871151 0.903507 0.906819 0.922712 0.947535 0.963182 1.013882 1.028571 1.031845 1.049257 1.065677 1.079017 1.090703 1.098109 1.116550 1.129465 1.150280 1.151530 1.182586 1.205836 1.237382 1.248513 1.393168 4.992098 5.030945 5.057600 5.620224 5.905897 5.918406 5.922058 5.933499 5.947037 5.950114 8.669509 8.694906 22.476411 22.547876 22.589205 22.600406 22.607003 22.628268 22.662929 142.983015 217.539210 217.567590 137.017226 137.017109 92.155156 15.959863 15.957305 15.957953 15.956444 15.956938 15.956257 15.956047 21.398772 21.398148 20.480164 20.480244 20.497877 20.498182 20.496806 20.497053 13.055869 12.092917 12.093043 12.092946 1.912191 2.611498 2.189845 1.660212 1.387394 1.315134 1.871593 1.453146 1.395182 1.387815 1.073367 1.024709 1.053440 1.074893 1.202260 0.963772 1.341980 1.229489 0.980447 1.229749 1.161988 1.317483 1.324986 1.609738 1.406325 1.356072 1.495558 2.292863 2.307540 2.279005 2.178383 2.295674 2.366907 1.178230 1.236830 1.177564 1.254503 1.131426 1.297226 1.307181 0.747693 1.280615 0.936131 1.091957 1.211342 1.191526 1.038368 1.077278 1.033982 1.274976 1.160572 1.270471 1.275939 1.301409 1.465795 1.374970 1.412170 1.341428 1.410343 1.558205 1.527983 1.552690 1.546298 1.687801 1.406989 1.580697 1.564008 1.353529 1.616156 1.374443 2.224383 1.598208 1.703400 2.253895 2.464608 2.128104 2.330804 2.588668 1.959770 2.329383 3.166776 2.841427 2.337749 3.224193 3.220667 3.197638 2.978390 2.931102 3.040640 3.015540 2.960863 2.989835 3.168690 3.225886 3.016910 3.040874 2.716978 2.881248 2.919207 2.751261 2.629008 2.586680 2.648363 2.717204 2.615789 2.716227 2.664626 2.637260 2.613266 2.647785 2.815506 2.827169 9.679287 9.729892 9.754497 22.097702 16.520126 16.539784 16.543966 16.573364 16.525780 16.569895 34.746698 34.759649 57.414429 57.394282 57.396785 57.402464 57.394591 57.384012 57.376224 369.878682 561.709501 561.730360 1.480120750512D+03 PT1514.900S Wed Mar 7 04:17:37 2018 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 Si C C C C C C C H H H H H H H H H H 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0.01595 0.06430 0.25657 -0.63189 -0.46643 0.26384 -0.06403 -0.03138 -0.19998 -0.58847 -0.56526 0.49507 0.64106 0.77437 0.62628 -0.98781 -0.74854 0.11858 -0.60597 -1.01702 0.03144 -0.29810 -0.17329 0.24857 -0.27132 -0.18314 -0.20854 0.32424 -0.21881 0.02291 -0.02793 0.28453 -0.26450 0.16871 0.06238 0.00946 0.15154 0.18389 -0.83812 0.01651 -0.46039 0.14814 0.41729 0.14960 -0.02393 -0.50879 -0.13072 -0.12878 -0.16288 -0.01319 0.13651 0.06890 -0.10111 -0.49003 0.37864 0.76782 -0.07864 0.34436 -0.91568 -0.18818 0.85408 -0.04256 0.59096 -0.11185 0.19101 -1.64923 -1.14639 0.37383 -0.10393 0.17152 -0.17189 0.74086 0.02124 -0.01626 0.19997 -0.46990 0.09410 0.13522 0.00517 -0.01484 -0.01253 -0.04282 0.00946 -0.00772 0.00889 -0.01021 0.04044 -0.02882 0.00192 0.03383 -0.07349 0.00376 0.00377 -0.10065 -0.03238 0.08655 0.00192 -0.00877 0.00056 0.00596 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97401 1.01242 1.07951 0.93409 1.80217 1.78389 1.80111 0.22811 0.22943 0.22809 0.90786 0.67599 0.89526 0.97947 0.62839 0.95714 0.74383 1.22405 0.97394 1.01244 1.07700 0.93664 1.80166 1.78729 1.79856 0.22794 0.22919 0.22839 0.90325 0.71960 0.86182 0.97827 0.67241 0.92084 0.74954 1.22056 0.89634 1.08485 0.80167 0.29354 1.97570 1.97380 1.97464 0.00979 0.01094 0.01041 0.45043 0.42515 0.43579 0.13720 0.12838 0.12669 1.17421 0.81432 0.69743 0.80285 0.90079 0.92016 0.87951 0.18179 0.23720 0.17131 1.17431 0.81422 0.72375 0.60878 0.84184 0.92547 0.88673 -0.00472 0.18996 0.13373 1.17442 0.81417 0.71106 0.91916 0.94154 0.71115 0.95615 0.26886 0.12979 0.25890 1.17416 0.81445 0.70330 0.83141 0.91659 0.91626 0.92132 0.24281 0.23208 0.25235 1.17417 0.81444 0.70240 0.83262 0.90668 0.93043 0.91035 0.23013 0.27829 0.23837 1.17459 0.81395 0.73206 0.72180 0.89816 0.72866 0.87989 0.07967 0.14070 0.14782 1.17424 0.81432 0.72641 0.67730 0.89910 0.92397 0.88896 0.18192 0.20676 0.15972 0.50580 0.27884 0.50231 0.22978 0.51010 0.25087 0.51046 0.29750 0.50642 0.22099 0.50614 0.21732 0.50263 0.26446 0.50246 0.26383 0.50109 0.24269 0.50206 0.25770 0.50275 0.25792 0.50332 0.26377 0.51334 0.22984 0.50718 0.28693 0.50855 0.24792 0.50756 0.25866 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 Si C C C C C C C H H H H H H H H H H H H H H H H -0.084813 -0.097119 1.294571 -0.779567 -0.294057 -0.885200 -1.004739 -1.017869 -0.317314 -0.652704 0.215365 0.267910 0.239034 0.192042 0.272585 0.276538 0.232912 0.233715 0.256218 0.240239 0.239330 0.232912 0.256815 0.205889 0.243529 0.233776 0.00000 -3.59994646e-01 -1.70204063e+00 -5.39966862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9150 -4.3262 -1.3725 4.6300 -84.2011 -91.2519 -83.8286 -2.3210 -3.3009 -0.3148 2.2261 -4.8247 2.5986 -2.3210 -3.3009 -0.3148 -1.6143 -63.5990 -12.0960 14.2255 -41.4915 -20.4093 -0.1582 -21.1078 6.2643 -6.1426 -2819.4887 -1075.5162 -563.4382 -49.9601 -76.2270 3.9015 22.4771 -71.0634 4.3794 -685.5671 -584.5098 -268.2937 -7.6269 -41.2369 -4.1586 0 -1485.2600768 3.965E-9 1.459E-5 1.6550374,-3.5870513,1.9320139,-1.7256083,-2.4541735,-0.2340276 C01 [X(C7H16Cl2Si1)] -0.3599946 -1.7020406 -0.5399669 @ -0.000002318 -0.000004818 -0.000011558 -0.000007747 -0.000026607 -0.000023324 0.000008186 -0.000004508 -0.000015185 0.000027976 0.000013949 0.000008170 -0.000022917 -0.000010487 -0.000024036 -0.000003406 0.000024254 -0.000006434 -0.000018105 0.000019272 0.000031304 -0.000012204 -0.000017354 -0.000008848 0.000019557 0.000057299 0.000042652 0.000015272 -0.000013515 -0.000029211 0.000004960 0.000003439 -0.000003039 0.000001914 0.000000409 -0.000004856 0.000002334 -0.000003601 -0.000001189 0.000001147 -0.000006062 0.000005567 0.000006836 -0.000004242 0.000002691 -0.000000424 -0.000011643 -0.000002441 0.000001961 -0.000003117 -0.000008413 0.000005221 0.000010556 0.000004229 -0.000001964 0.000008328 -0.000007811 0.000001422 0.000010505 0.000030389 -0.000002792 -0.000001755 0.000013899 -0.000003269 -0.000015095 0.000014763 -0.000002380 -0.000005174 -0.000009956 -0.000007096 -0.000011790 0.000006231 -0.000004273 -0.000001501 0.000001132 -0.000007891 -0.000006741 -0.000004726 183.06639999999993 AuxInfo=1/0/N:10,7,8,5,4,6,9,1,2,3/E:(2,3)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s3;s2s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000262838 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16Cl2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.06639999999993 0 1 AuxInfo=1/0/N:10,7,8,5,4,6,9,1,2,3/E:(2,3)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s3;s2s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20964.inp" -scrdir="/scratch/" chk=000262838-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 000262838 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 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000208 0.000048 0.105881 0.032811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.624341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.5895587525 156 340 156 53 53 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 0 183.06639999999993 AuxInfo=1/0/N:10,7,8,5,4,6,9,1,2,3/E:(2,3)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s3;s2s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.129720 0.000000 3.144976 5.084109 0.000000 3.653407 3.286802 1.919666 0.000000 4.090848 2.823423 2.927827 1.545820 0.000000 1.902907 5.559079 1.928548 3.143499 3.535750 0.000000 3.738409 6.090054 1.908173 3.143022 4.539255 3.125055 0.000000 4.784646 6.304809 1.918894 3.158868 3.682808 3.074563 3.151539 0.000000 5.268350 1.923451 4.334116 2.594797 1.536905 5.015063 5.737053 5.034353 0.000000 6.173861 2.795239 5.494673 3.966219 2.576016 5.872454 7.080289 5.933095 1.529792 0.000000 4.683489 3.602522 2.494286 1.110592 2.189431 4.084982 3.352193 3.317278 2.795356 4.226302 0.000000 3.307965 2.847284 2.502217 1.106826 2.174476 3.405288 3.244183 4.095692 2.876695 4.303440 1.774987 0.000000 3.443510 2.975495 3.162404 2.190460 1.107490 3.117215 4.814371 4.100847 2.160689 2.809086 3.106731 2.503268 0.000000 4.723552 3.796514 3.079661 2.195205 1.112424 3.739863 4.851707 3.203608 2.131340 2.738073 2.587151 3.100671 1.782912 0.000000 2.438491 5.473222 2.572945 3.403427 3.292634 1.102437 4.106047 3.295249 4.744932 5.339328 4.385968 3.796119 2.690331 3.338734 0.000000 2.438210 6.647456 2.565143 4.116864 4.595654 1.102511 3.310184 3.356302 6.095507 6.928679 4.964863 4.379464 4.196495 4.689100 1.797118 0.000000 4.145999 7.125565 2.529586 4.107964 5.395287 3.360609 1.105465 3.327456 6.691656 7.965189 4.343825 4.284336 5.588916 5.578559 4.372887 3.174034 0.000000 4.713467 6.228249 2.525047 3.334229 4.819576 4.093731 1.105590 3.422570 5.838887 7.251799 3.169082 3.482100 5.309641 5.095890 4.989658 4.350108 1.787533 0.000000 3.307585 5.874562 2.515659 3.373233 4.777936 3.303446 1.104846 4.103597 5.873875 7.251878 3.715996 3.100816 4.915485 5.305825 4.339034 3.538369 1.788800 1.789001 0.000000 5.622340 6.496535 2.527480 3.380720 4.028883 4.051224 3.376478 1.105968 5.170220 6.138855 3.162108 4.347296 4.682449 3.524229 4.324199 4.369194 3.626014 3.279890 4.400167 0.000000 5.077203 7.299632 2.538015 4.120952 4.685778 3.279139 3.359179 1.105652 6.092415 6.950763 4.333019 4.957747 4.962948 4.214085 3.579401 3.184996 3.159634 3.734698 4.346583 1.784789 0.000000 5.042898 6.199331 2.545237 3.378192 3.409161 3.285553 4.116619 1.105789 4.720356 5.364688 3.626536 4.400231 3.766650 2.666790 3.125210 3.675408 4.348506 4.431862 4.973257 1.787126 1.786969 0.000000 5.990532 2.415427 4.587079 2.792714 2.191260 5.626492 5.807571 5.125199 1.103673 2.194034 2.536647 3.149601 3.087710 2.562419 5.478813 6.669274 6.794354 5.698989 6.023528 5.021586 6.224533 4.906270 0.000000 6.645761 3.799047 5.586364 4.267855 2.848646 6.032420 7.276671 5.655267 2.169602 1.107781 4.431535 4.842930 3.202950 2.553242 5.419454 7.023267 8.084608 7.418251 7.604310 5.811761 6.650292 4.947589 2.565788 0.000000 7.058320 2.943234 6.441878 4.777032 3.529885 6.896133 7.919883 6.917329 2.186768 1.102571 4.899384 4.990400 3.805245 3.759431 6.403417 7.968466 8.857408 8.008066 8.037762 7.029500 7.961867 6.383525 2.524283 1.791871 0.000000 5.802538 3.001317 5.646054 4.289562 2.825092 5.652343 7.290981 6.206129 2.180988 1.103923 4.793313 4.521094 2.606718 3.071399 5.003935 6.689996 8.125457 7.617086 7.381732 6.590632 7.144534 5.593791 3.108048 1.793104 1.789206 0.000000 C7H16Cl2Si 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 0 183.06639999999993 AuxInfo=1/0/N:10,7,8,5,4,6,9,1,2,3/E:(2,3)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s3;s2s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9579451 0.4108647 0.3502761 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= 5460 NPrTT= 25008 LenC2= 4985 LenP2D= 15401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.77D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1484.93610347059 -1485.03095399232 -0.094850521724 -1485.25025299032 -0.219298998006 -1485.25071730607 -0.000464315745 -1485.25999711817 -0.009279812097 -1485.26009780394 -0.000100685770 -1485.26010922668 -0.000011422743 -1485.26004839045 0.000060836225 -1485.26004851473 -0.000000124276 -1485.26004854047 -0.000000025745 -1485.26004868961 -0.000000149133 -1485.26004869083 -0.000000001221 -1485.26004869095 -0.000000000121 -1485.26004869096 -0.000000000013 -1485.26004869 14 1.480120832870e+03 -5.138559753825e+03 1.361589313512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930940. 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= 12246 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= 6.74D-15 1.23D-09 XBig12= 1.46D+02 3.23D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.74D-15 1.23D-09 XBig12= 1.46D+01 8.15D-01. 78 vectors produced by pass 2 Test12= 6.74D-15 1.23D-09 XBig12= 7.38D-02 4.34D-02. 78 vectors produced by pass 3 Test12= 6.74D-15 1.23D-09 XBig12= 3.80D-05 9.77D-04. 37 vectors produced by pass 4 Test12= 6.74D-15 1.23D-09 XBig12= 2.26D-09 4.31D-06. 3 vectors produced by pass 5 Test12= 6.74D-15 1.23D-09 XBig12= 6.42D-14 4.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.121 6.281 124.334 -2.511 10.223 103.707 165.919 14.704 218.225 5.502 27.288 169.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.200S Wed Mar 7 04:21:25 2018 -100.68291 -100.67071 -65.44601 -9.96237 -9.93505 -9.91205 -9.89969 -9.88427 -9.88277 -9.87552 -9.16124 -9.14951 -6.98714 -6.97473 -6.97334 -6.97319 -6.96195 -6.96183 -5.06749 -3.47847 -3.47762 -3.47728 -0.77121 -0.75396 -0.69454 -0.66430 -0.64244 -0.61782 -0.59854 -0.57393 -0.52234 -0.43400 -0.42902 -0.40515 -0.39588 -0.38567 -0.37452 -0.36921 -0.36593 -0.35880 -0.35151 -0.34671 -0.32917 -0.32288 -0.31742 -0.30209 -0.29657 -0.27195 -0.25934 -0.24704 -0.24112 -0.23968 -0.23475 -0.03578 -0.02271 0.05222 0.05729 0.05933 0.07633 0.08550 0.10946 0.11547 0.12115 0.12310 0.13609 0.14260 0.14985 0.15949 0.16363 0.16754 0.16962 0.17859 0.18387 0.19647 0.20051 0.20840 0.21654 0.22557 0.24701 0.24738 0.25804 0.26415 0.26873 0.27232 0.28798 0.29848 0.32433 0.33451 0.34299 0.35304 0.36148 0.40064 0.40671 0.42418 0.44499 0.45860 0.46965 0.48837 0.51455 0.52199 0.55000 0.56248 0.62449 0.63424 0.66251 0.70752 0.72954 0.74908 0.77352 0.80168 0.84048 0.87116 0.90351 0.90682 0.92271 0.94754 0.96319 1.01388 1.02857 1.03184 1.04926 1.06567 1.07902 1.09070 1.09811 1.11655 1.12946 1.15028 1.15153 1.18259 1.20584 1.23737 1.24851 1.39317 4.99210 5.03095 5.05761 5.62023 5.90591 5.91840 5.92207 5.93350 5.94704 5.95011 8.66951 8.69491 22.47642 22.54788 22.58921 22.60041 22.60700 22.62827 22.66294 142.98302 217.53921 217.56759 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 Si C C C C C C C H H H H H H H H H H H H H H H H -0.084801 -0.097158 1.294192 -0.779505 -0.293944 -0.885094 -1.004680 -1.017765 -0.317231 -0.652709 0.215354 0.267915 0.239002 0.192003 0.272579 0.276537 0.232927 0.233713 0.256218 0.240238 0.239328 0.232912 0.256788 0.205890 0.243527 0.233767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Si C C C C C C C -0.084801 -0.097158 1.294192 -0.296237 0.137061 -0.335979 -0.281823 -0.305287 -0.060443 0.030476 0.00000 -4.10936911e-01 -1.67120774e+00 -5.96700062e-01 1.22121381e+02 6.28060225e+00 1.24334332e+02 -2.51104267e+00 1.02226466e+01 1.03706997e+02 -12.6493 -0.0011 0.0013 0.0022 0.3501 10.8729 15.0238 28.1534 68.8561 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 11.3978 28.0407 68.8425 79.4037 106.1179 116.9210 120.6739 132.9006 164.9631 179.9703 186.0819 207.4361 228.5834 266.0251 280.6339 327.6398 378.5384 422.9970 551.7664 569.5665 619.5579 672.0446 698.1164 708.9586 723.0103 742.9587 805.0848 826.9316 882.9023 897.7102 907.3602 921.4272 995.7816 1044.5930 1075.7706 1085.3358 1104.9810 1158.9338 1183.7590 1208.6770 1239.6079 1291.0542 1295.1383 1299.8172 1305.0015 1346.0213 1392.1647 1415.8830 1432.2422 1446.8317 1447.1354 1449.0269 1454.6658 1459.0853 1460.1176 1474.3379 2951.4229 2971.3347 2979.5264 2981.4603 2984.2077 3021.4405 3034.9637 3048.3505 3057.4698 3078.1864 3082.0221 3082.4292 3085.9977 3092.9395 3106.4515 3115.6082 4.5666 12.6699 3.5638 2.9185 2.6054 3.2506 1.1103 1.0883 2.6776 2.7266 2.1421 2.6122 1.1533 2.9222 4.2026 3.3035 3.4772 2.8343 3.5961 4.4348 4.6174 1.7030 2.8059 2.2281 2.4034 1.4514 1.3252 1.6793 1.5788 1.8764 1.5583 1.5514 1.5656 2.8375 1.4665 1.1555 1.5361 1.6032 1.1796 1.3637 1.2605 1.1996 1.2209 1.1950 1.1946 1.5316 1.2192 1.0799 1.0701 1.0787 1.0578 1.0603 1.0497 1.0493 1.0483 1.0471 1.0628 1.0626 1.0344 1.0381 1.0344 1.0920 1.0559 1.0949 1.0922 1.0953 1.0981 1.0982 1.0980 1.0984 1.1005 1.1076 0.0003 0.0059 0.0100 0.0108 0.0173 0.0262 0.0095 0.0113 0.0429 0.0520 0.0437 0.0662 0.0355 0.1218 0.1950 0.2089 0.2936 0.2988 0.6450 0.8476 1.0443 0.4532 0.8057 0.6598 0.7402 0.4720 0.5061 0.6766 0.7251 0.8909 0.7559 0.7761 0.9147 1.8242 1.0000 0.8020 1.1051 1.2687 0.9739 1.1738 1.1412 1.1781 1.2066 1.1895 1.1987 1.6350 1.3922 1.2756 1.2933 1.3304 1.3052 1.3117 1.3087 1.3162 1.3168 1.3411 5.4546 5.5272 5.4103 5.4371 5.4272 5.8733 5.7301 5.9943 6.0157 6.1148 6.1455 6.1480 6.1607 6.1906 6.2573 6.3343 1.1494 0.3244 3.0049 0.2141 0.9802 1.8257 0.1481 0.0208 0.3080 0.6323 0.0874 3.3178 0.9317 3.8383 8.6314 1.8377 0.0546 4.5462 19.4969 6.0782 14.9073 2.9674 1.3896 12.1227 10.0180 13.1434 19.4860 46.9397 25.8341 26.8654 127.3513 75.9701 7.0820 7.1194 14.8218 22.4483 2.7584 18.3937 1.9649 24.4513 21.4954 0.4095 33.2580 31.4959 20.0875 3.1286 19.2864 13.3475 3.9429 2.6920 0.7359 10.6478 6.6382 11.1733 20.9932 9.2924 20.1305 15.7421 14.1843 26.9427 13.3055 3.8820 14.7207 3.5814 17.1232 34.0055 15.0408 11.3251 26.0260 10.4211 28.9671 11.0408 17 17 14 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 0.05 0.11 -0.01 0.09 -0.14 0.02 0.02 -0.04 0.01 0.03 0.00 0.04 -0.13 0.04 0.02 0.06 0.00 -0.01 -0.06 -0.05 0.05 0.04 -0.10 0.03 -0.06 0.10 0.07 -0.25 0.16 -0.04 0.10 0.10 0.01 0.09 -0.10 0.07 -0.22 -0.08 0.07 -0.21 0.16 0.07 0.14 0.03 0.03 0.02 -0.05 -0.01 -0.04 -0.08 -0.03 -0.10 -0.08 -0.02 -0.08 0.01 0.11 0.01 -0.15 0.05 0.02 -0.07 0.03 0.10 -0.14 0.00 0.06 0.23 0.10 -0.33 0.31 0.06 -0.19 0.20 0.10 -0.36 0.02 0.42 -0.07 0.07 -0.23 0.21 -0.13 -0.05 -0.07 0.01 -0.05 -0.18 0.03 -0.06 -0.12 0.03 0.05 0.02 0.07 -0.05 -0.07 0.01 -0.15 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