Gaussian 09 GINC-KIMIK2026 CBGUSER 000057829 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.99099999999993 0 1 AuxInfo=1/0/N:10,11,8,7,6,9,4,5,1,2,3/E:(1,2)(9,10)/rA:25ClClOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18922.inp" -scrdir="/scratch/" chk=000057829.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000057829 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 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 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 (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 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 5 4 7 5 6 12 6 13 14 8 15 16 9 17 18 10 11 19 20 21 22 23 24 25 1.7595 1.7621 1.4208 1.4224 1.5082 1.5077 1.0875 1.5006 1.0841 1.0841 1.5239 1.0949 1.0947 1.5372 1.0977 1.0979 1.5305 1.5293 1.0971 1.0959 1.0946 1.0952 1.0944 1.0956 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 6 1 1 1 2 2 4 4 5 5 13 3 3 3 8 8 15 7 7 7 9 9 17 8 8 8 10 10 11 9 9 9 20 20 21 9 9 9 23 23 24 3 4 4 4 4 4 5 5 5 5 5 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 11 11 11 11 11 11 7 5 6 12 12 12 2 4 6 4 6 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 111.4954 118.2476 116.3727 117.3753 117.6786 114.5843 113.2342 119.3357 118.041 118.3799 117.9509 117.457 117.9578 118.9043 118.8965 113.5046 108.6916 108.6444 108.4353 111.0492 110.8353 109.119 113.7443 109.1939 108.9736 109.6639 109.6878 105.2255 109.8579 112.3873 107.8363 109.7336 108.5861 108.3395 109.9838 112.5203 111.1543 106.9809 107.437 108.5504 112.279 110.3073 110.7604 107.3968 108.2437 107.6796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 3 3 12 12 3 3 12 12 1 1 2 2 3 3 3 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 11 11 11 19 19 19 8 8 8 10 10 10 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 6 12 8 15 16 1 2 1 2 13 14 13 14 13 14 13 14 9 17 18 9 17 18 9 17 18 10 11 19 10 11 19 10 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -111.9309 179.9903 38.7614 -179.3251 59.7231 -58.7561 1.7501 146.6301 -148.8534 -3.9733 -141.949 -0.2627 0.3517 142.038 143.5756 -2.0239 1.5207 -144.0788 -179.1601 -56.3134 58.1265 -59.6994 63.1473 177.5872 61.7649 -175.3884 -60.9485 -58.5121 63.9692 -176.6893 178.8993 -58.6195 60.7221 63.8083 -173.7105 -54.3689 -170.0443 70.7991 -51.1881 65.9162 -53.2404 -175.2276 -52.3322 -171.4888 66.524 -66.8501 173.4053 54.2888 55.7014 -64.0433 176.8403 174.1025 54.3579 -64.7586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 5253 NPrTT= 25024 LenC2= 4743 LenP2D= 15342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.11D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00326 0.00358 0.00382 0.00664 0.00999 0.02454 0.03024 0.03155 0.03366 0.03453 0.04028 0.04278 0.04793 0.04841 0.05013 0.05162 0.05428 0.05454 0.05511 0.05535 0.05541 0.05736 0.08744 0.10527 0.11472 0.11629 0.12472 0.13521 0.15622 0.15977 0.15999 0.16001 0.16017 0.16059 0.16091 0.17277 0.17550 0.17625 0.19686 0.20833 0.22233 0.22763 0.23649 0.25587 0.28108 0.28900 0.29431 0.29482 0.29821 0.30145 0.31880 0.32008 0.33932 0.33991 0.34037 0.34157 0.34199 0.34237 0.34254 0.34291 0.34319 0.34399 0.35072 0.35413 0.35506 0.36969 0.40533 0.43521 RFO step: Lambda=-1.22363551D-08. 1 2 0.00088373 0.00000041 0.00000025 0.00000000 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 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 3.47244 3.49600 2.68332 2.81332 2.90195 2.91403 2.08103 2.86933 2.06537 2.06775 2.89382 2.09233 2.09787 2.93916 2.09230 2.09274 2.92759 2.92725 2.09799 2.08958 2.09102 2.09063 2.09071 2.08959 2.09012 1.97065 2.10136 2.02250 2.02245 2.01317 2.06654 1.96736 2.08628 2.07389 2.05692 2.06028 2.07334 2.02200 2.06935 2.03124 2.01958 1.85476 1.89746 1.89878 1.95495 1.95269 1.90327 2.00409 1.88245 1.88756 1.90860 1.91040 1.86569 1.96388 1.96277 1.84639 1.93743 1.87289 1.87347 1.93280 1.94639 1.94268 1.87262 1.88266 1.88379 1.94750 1.93243 1.94238 1.87336 1.88177 1.88349 -1.55913 -2.74368 1.00205 -3.13799 1.03794 -1.03271 0.08154 2.58214 -2.48255 0.01805 -2.44814 0.07789 0.07344 2.59947 2.47274 -0.06205 -0.01329 -2.54807 -3.13429 -1.00174 1.01016 -1.06451 1.06805 3.07994 1.07877 -3.07187 -1.05997 -1.10801 1.09549 3.13539 3.05683 -1.02285 1.01705 1.01837 -3.06131 -1.02141 -3.00419 1.19496 -0.90993 1.06191 -1.02213 -3.12702 -0.98026 -3.06430 1.11400 -1.20016 2.99757 0.90271 1.01754 -1.06792 3.12041 3.05935 0.97389 -1.12096 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00012 -0.00001 -0.00001 0.00008 -0.00002 0.00001 0.00005 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00023 -0.00023 -0.00029 -0.00040 -0.00042 -0.00039 -0.00005 0.00003 0.00002 0.00010 -0.00004 -0.00002 -0.00001 0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00020 -0.00019 -0.00017 -0.00018 -0.00017 -0.00015 -0.00017 -0.00016 -0.00014 -0.00001 0.00004 0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00002 0.00008 0.00007 0.00010 0.00002 0.00001 0.00004 0.00007 0.00006 0.00009 0.00001 0.00003 0.00000 0.00008 0.00009 0.00007 0.00003 0.00005 0.00002 -0.00001 0.00009 -0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00008 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00009 0.00007 0.00001 -0.00001 -0.00007 0.00007 0.00006 0.00001 -0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00012 -0.00029 -0.00028 -0.00033 0.00018 0.00018 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00003 -0.00004 -0.00010 0.00008 0.00002 -0.00056 -0.00050 -0.00053 -0.00054 -0.00048 -0.00051 -0.00056 -0.00050 -0.00052 -0.00017 -0.00017 -0.00017 -0.00023 -0.00024 -0.00024 -0.00022 -0.00023 -0.00023 -0.00008 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 0.00009 0.00010 0.00011 0.00008 0.00008 0.00009 0.00009 0.00010 0.00011 0.00006 0.00021 -0.00004 -0.00005 0.00007 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00002 -0.00009 0.00005 0.00001 0.00003 -0.00003 0.00009 0.00004 0.00000 -0.00008 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00008 0.00004 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00024 -0.00017 -0.00016 -0.00069 -0.00070 -0.00072 0.00013 0.00021 0.00004 0.00012 -0.00001 -0.00002 0.00000 -0.00001 -0.00010 -0.00010 0.00003 0.00002 -0.00076 -0.00068 -0.00070 -0.00072 -0.00064 -0.00066 -0.00073 -0.00065 -0.00067 -0.00017 -0.00013 -0.00016 -0.00024 -0.00020 -0.00023 -0.00027 -0.00022 -0.00025 0.00000 -0.00001 0.00001 -0.00006 -0.00007 -0.00005 -0.00001 -0.00002 0.00000 0.00011 0.00012 0.00011 0.00016 0.00018 0.00016 0.00013 0.00014 0.00013 3.47250 3.49621 2.68328 2.81327 2.90202 2.91405 2.08102 2.86930 2.06537 2.06775 2.89384 2.09232 2.09787 2.93916 2.09229 2.09273 2.92759 2.92725 2.09799 2.08957 2.09102 2.09062 2.09071 2.08958 2.09011 1.97074 2.10134 2.02241 2.02250 2.01319 2.06657 1.96733 2.08637 2.07393 2.05692 2.06020 2.07332 2.02199 2.06933 2.03125 2.01960 1.85474 1.89750 1.89877 1.95496 1.95268 1.90327 2.00412 1.88247 1.88749 1.90864 1.91038 1.86570 1.96390 1.96281 1.84638 1.93744 1.87288 1.87344 1.93279 1.94639 1.94268 1.87264 1.88268 1.88378 1.94751 1.93242 1.94238 1.87336 1.88178 1.88351 -1.55937 -2.74385 1.00189 -3.13869 1.03723 -1.03343 0.08167 2.58235 -2.48251 0.01817 -2.44815 0.07787 0.07344 2.59946 2.47264 -0.06215 -0.01327 -2.54805 -3.13505 -1.00242 1.00947 -1.06523 1.06740 3.07928 1.07804 -3.07252 -1.06063 -1.10819 1.09537 3.13523 3.05659 -1.02305 1.01682 1.01810 -3.06153 -1.02167 -3.00418 1.19495 -0.90992 1.06185 -1.02220 -3.12707 -0.98027 -3.06432 1.11399 -1.20005 2.99769 0.90282 1.01770 -1.06775 3.12057 3.05948 0.97403 -1.12083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.003696 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.323883e-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 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 5 4 7 5 6 12 6 13 14 8 15 16 9 17 18 10 11 19 20 21 22 23 24 25 1.8375 1.85 1.42 1.4887 1.5356 1.542 1.1012 1.5184 1.0929 1.0942 1.5313 1.1072 1.1101 1.5553 1.1072 1.1074 1.5492 1.549 1.1102 1.1058 1.1065 1.1063 1.1064 1.1058 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 5 6 1 1 1 2 2 4 4 5 5 13 3 3 3 8 8 15 7 7 7 9 9 17 8 8 8 10 10 11 9 9 9 20 20 21 9 9 9 23 23 24 3 4 4 4 4 4 5 5 5 5 5 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 11 11 11 11 11 11 7 5 6 12 12 12 2 4 6 4 6 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 112.9102 120.3993 115.881 115.8779 115.3464 118.4041 112.7213 119.5352 118.825 117.8529 118.0454 118.7934 115.8521 118.565 116.3815 115.7136 106.2701 108.7166 108.7923 112.0106 111.8809 109.0493 114.8261 107.8563 108.1495 109.3547 109.4576 106.8961 112.5221 112.4586 105.7903 111.0067 107.3089 107.3421 110.7415 111.5197 111.3075 107.2934 107.8686 107.9332 111.5837 110.7199 111.2904 107.3359 107.8176 107.9162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 3 3 12 12 3 3 12 12 1 1 2 2 3 3 3 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 11 11 11 19 19 19 8 8 8 10 10 10 19 19 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 6 12 8 15 16 1 2 1 2 13 14 13 14 13 14 13 14 9 17 18 9 17 18 9 17 18 10 11 19 10 11 19 10 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -89.3315 -157.2013 57.4132 -179.7939 59.4694 -59.1701 4.6719 147.9455 -142.2394 1.0342 -140.2682 4.4625 4.208 148.9387 141.6773 -3.5551 -0.7615 -145.9939 -179.5815 -57.3952 57.8781 -60.9918 61.1945 176.4678 61.8088 -176.0049 -60.7316 -63.4846 62.7671 179.6446 175.1434 -58.6049 58.2725 58.3481 -175.4002 -58.5228 -172.1272 68.466 -52.1352 60.843 -58.5639 -179.1651 -56.1647 -175.5715 63.8273 -68.7641 171.7478 51.7217 58.3006 -61.1875 178.7863 175.2879 55.7998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.99099999999993 AuxInfo=1/0/N:10,11,8,7,6,9,4,5,1,2,3/E:(1,2)(9,10)/rA:25ClClOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.940548 0.000000 3.055989 4.039823 0.000000 2.823209 2.811725 1.420811 0.000000 1.759487 1.762075 2.514279 1.508170 0.000000 2.798200 2.799168 2.489013 1.507745 1.500580 0.000000 3.907854 4.638306 1.422404 2.350108 3.447229 3.738075 0.000000 4.748777 6.041160 2.394785 3.682362 4.696909 4.883386 1.523943 0.000000 5.955181 7.028606 3.786807 4.910966 5.909091 6.248215 2.563547 1.537166 0.000000 6.825088 7.340647 4.304736 5.198294 6.400793 6.600361 3.008782 2.510665 1.530451 0.000000 5.869452 6.893641 4.382751 5.309040 6.014655 6.695028 3.112034 2.548005 1.529305 2.502318 0.000000 3.751799 2.911943 2.149922 1.087457 2.231770 2.195476 2.579646 4.037961 5.050021 5.025273 5.448071 0.000000 3.717011 2.914667 3.381875 2.226152 2.235950 1.084061 4.521993 5.746972 7.055980 7.228243 7.534114 2.460158 0.000000 2.915136 3.720345 2.665857 2.231863 2.235900 1.084106 4.069038 4.937171 6.412597 6.903554 6.973952 3.079135 1.813255 0.000000 3.598023 4.222921 2.053722 2.588258 3.294375 4.008400 1.094887 2.172501 2.829334 3.387115 2.794012 2.788625 4.803579 4.474781 0.000000 4.719592 4.863183 2.050964 2.577298 3.895194 3.999286 1.094710 2.169689 2.841974 2.686685 3.530251 2.354500 4.567032 4.467484 1.783905 0.000000 4.330132 6.126184 2.611386 3.951609 4.680002 4.975118 2.151083 1.097659 2.168706 3.464549 2.782234 4.542552 5.952360 4.879193 2.520198 3.067195 0.000000 5.290462 6.574540 2.622278 3.951011 5.118544 4.980985 2.148408 1.097864 2.169164 2.777935 3.488745 4.295077 5.778358 4.892569 3.068164 2.499431 1.744452 0.000000 6.660055 7.995570 4.537764 5.783090 6.768274 7.026569 3.482775 2.144671 1.097102 2.148545 2.144350 6.005720 7.870441 7.056613 3.826519 3.805687 2.476368 2.435728 0.000000 7.795791 8.287813 5.382606 6.261829 7.426349 7.682167 4.057554 3.460489 2.165547 1.095875 2.790293 6.048897 8.300678 7.995160 4.306839 3.740815 4.299095 3.721695 2.432402 0.000000 6.545895 6.657716 4.129574 4.752619 5.930501 6.214794 2.791136 2.874211 2.196283 1.094590 2.726503 4.402634 6.753012 6.679328 2.995873 2.232219 3.862811 3.295005 3.077427 1.760604 0.000000 7.116690 7.625488 4.310457 5.233854 6.575189 6.523474 3.237944 2.697084 2.179765 1.095154 3.465417 5.046415 7.086126 6.745377 3.903646 2.769747 3.716784 2.515490 2.540776 1.766231 1.777701 0.000000 5.504951 6.132218 4.177560 4.841582 5.477105 6.281083 2.873687 2.883263 2.192164 2.740991 1.094418 4.853429 7.047446 6.716034 2.273227 3.178850 3.236311 3.891999 3.074018 3.134129 2.508197 3.740555 0.000000 6.928715 7.860435 5.445072 6.349858 7.071108 7.761360 4.131823 3.493172 2.168421 2.778871 1.095584 6.408205 8.572744 8.057031 3.823280 4.403936 3.753220 4.310846 2.444790 2.619088 3.086564 3.798838 1.764949 0.000000 5.474796 6.895802 4.462574 5.445008 5.938104 6.710268 3.419864 2.762939 2.173608 3.463193 1.094884 5.776803 7.639021 6.889055 3.008867 4.105194 2.546546 3.745700 2.518469 3.798146 3.737216 4.317035 1.773916 1.768519 0.000000 1.4546695 0.3298221 0.3232190 -9.93966 -9.92012 -9.90176 -9.88767 -9.87892 -9.87786 -9.18987 -9.18811 -7.01564 -7.01428 -7.00179 -7.00113 -6.99967 -6.99934 -0.97508 -0.86914 -0.76809 -0.76384 -0.74070 -0.66314 -0.61765 -0.58048 -0.55922 -0.53000 -0.49711 -0.48588 -0.46308 -0.43164 -0.41927 -0.40005 -0.38513 -0.38079 -0.36866 -0.36338 -0.36034 -0.33523 -0.32781 -0.31026 -0.30532 -0.28671 -0.28314 -0.27786 -0.27569 -0.26696 -0.26158 -0.24847 -0.20940 -0.01852 -0.00340 0.07059 0.07502 0.08128 0.09340 0.10486 0.10709 0.11460 0.13317 0.13662 0.14360 0.15487 0.15944 0.16315 0.17944 0.19590 0.19855 0.20066 0.20504 0.20956 0.22102 0.22290 0.25570 0.26174 0.26906 0.28061 0.28633 0.28960 0.31357 0.32477 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -100.70920 -100.70775 -18.77817 -10.01028 -9.97532 -9.93966 -9.92012 -9.90176 -9.88767 -9.87892 -9.87786 -9.18987 -9.18811 -7.01564 -7.01428 -7.00179 -7.00113 -6.99967 -6.99934 -0.97508 -0.86914 -0.76809 -0.76384 -0.74070 -0.66314 -0.61765 -0.58048 -0.55922 -0.53000 -0.49711 -0.48588 -0.46308 -0.43164 -0.41927 -0.40005 -0.38513 -0.38079 -0.36866 -0.36338 -0.36034 -0.33523 -0.32781 -0.31026 -0.30532 -0.28671 -0.28314 -0.27786 -0.27569 -0.26696 -0.26158 -0.24847 -0.20940 -0.01852 -0.00340 0.07059 0.07502 0.08128 0.09340 0.10486 0.10709 0.11460 0.13317 0.13662 0.14360 0.15487 0.15944 0.16315 0.17944 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-0.29308 -1.04514 -0.07496 -0.30407 0.00587 -0.43338 -0.24139 -0.44994 0.81591 -0.56388 0.06154 -0.99348 0.44950 0.19519 -0.48440 -0.36653 -0.09349 0.10913 0.07217 0.06659 -0.55378 -0.17523 -0.54901 0.33841 -0.03793 0.10549 -0.47056 0.03163 0.00307 0.22445 0.14730 0.15174 -0.09467 -0.10492 -0.46118 -0.90011 -0.15908 0.09101 -0.19994 -0.32322 -1.05359 -0.20753 0.03415 0.27541 -0.27901 -0.21070 -0.35174 1.22482 1.13572 -0.67582 -0.77807 0.46557 0.02598 0.42234 -1.25313 -1.03609 0.30733 -0.38788 -0.01505 0.49820 0.05912 0.00267 0.00150 -0.00912 0.00091 0.00723 -0.00151 0.02125 0.00258 0.00131 -0.06630 0.04721 0.05328 0.01095 0.05506 0.10032 0.04838 0.00862 0.00416 0.00054 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97436 1.01084 1.09065 0.91551 1.80329 1.79281 1.79206 0.22703 0.22774 0.22795 0.93319 0.80199 0.79009 0.94786 0.71413 0.71164 0.74383 1.22403 0.97433 1.01088 1.08758 0.91240 1.79809 1.80093 1.78936 0.22757 0.22714 0.22819 0.86581 0.90417 0.75553 0.84714 0.89192 0.65733 1.13231 0.85939 0.94380 0.89911 0.97072 1.33046 1.14406 0.13928 0.44342 0.36450 1.17428 0.81423 0.75376 0.42465 0.78148 0.91592 0.90696 -0.04466 0.09360 0.16627 1.17432 0.81407 0.73193 0.71522 0.95745 0.83175 0.80611 0.16526 0.10778 0.09484 1.17417 0.81431 0.73731 0.56207 0.89820 0.85296 0.95946 0.13966 0.07337 0.26756 1.17432 0.81416 0.74690 0.60332 0.78381 0.95230 0.88904 0.01203 0.20038 0.12818 1.17425 0.81417 0.72522 0.62632 0.86317 0.93065 0.88828 0.06049 0.20960 0.14608 1.17431 0.81421 0.72573 0.53429 0.88172 0.85951 0.88308 0.10299 -0.00399 0.06934 1.17423 0.81431 0.72638 0.68540 0.92154 0.90558 0.89458 0.23561 0.19801 0.17213 1.17422 0.81432 0.72652 0.68365 0.92377 0.88030 0.91885 0.22917 0.14243 0.22335 0.51656 0.23057 0.51210 0.22092 0.50845 0.20442 0.52361 0.25614 0.52562 0.26126 0.51649 0.25930 0.51686 0.26592 0.52242 0.25981 0.51538 0.26752 0.51680 0.27134 0.51587 0.26443 0.51639 0.27406 0.51504 0.26940 0.51548 0.26307 -1.7403 -1.6437 0.9306 2.5684 -81.2942 -81.7704 -82.1971 -6.1925 0.0739 -1.5072 0.4597 -0.0165 -0.4432 -6.1925 0.0739 -1.5072 -109.3313 -46.2588 -14.5943 -24.9956 -32.8628 -12.5707 -29.2215 -14.9165 -5.1685 -0.8946 -3723.6468 -584.0805 -490.2860 -169.3517 -33.2283 -103.7376 4.9130 -23.9795 10.4360 -707.6733 -702.8599 -172.3191 11.5545 -5.6322 -38.5666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99099999999993 AuxInfo=1/0/N:10,11,8,7,6,9,4,5,1,2,3/E:(1,2)(9,10)/rA:25ClClOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.070034 0.000000 3.184104 4.158872 0.000000 2.918358 2.904363 1.419952 0.000000 1.837535 1.850003 2.565402 1.535647 0.000000 2.893513 2.892996 2.511118 1.542041 1.518383 0.000000 3.659155 4.639783 1.488744 2.424560 3.361821 3.802091 0.000000 4.582337 6.093369 2.416362 3.717608 4.650526 4.898820 1.531343 0.000000 5.620109 7.069359 3.851915 5.012463 5.841856 6.307039 2.600790 1.555335 0.000000 6.587378 7.442684 4.486347 5.453261 6.458709 6.900404 3.161848 2.581672 1.549213 0.000000 5.330126 6.950936 4.474756 5.441542 5.900090 6.685259 3.153475 2.580568 1.549035 2.553450 0.000000 3.814092 2.942050 2.143352 1.101236 2.240274 2.281707 2.747682 4.139346 5.274360 5.400951 5.771821 0.000000 3.808497 2.987603 3.414443 2.279463 2.255445 1.092948 4.677425 5.830691 7.227554 7.681446 7.657460 2.593294 0.000000 2.959331 3.813479 2.656617 2.246481 2.231427 1.094206 4.063594 4.872031 6.358662 7.135253 6.776372 3.163703 1.851910 0.000000 3.055655 4.208676 2.121357 2.676107 3.102913 3.957395 1.107212 2.200414 2.897847 3.584990 2.862979 3.071098 4.875563 4.275433 0.000000 4.455141 4.752825 2.124521 2.676218 3.795344 4.196232 1.110144 2.201033 2.903452 2.877311 3.583982 2.531439 4.887568 4.657797 1.805739 0.000000 4.203326 6.230531 2.600882 3.940297 4.629367 4.855328 2.147250 1.107197 2.187782 3.528023 2.811208 4.607384 5.873845 4.616002 2.519273 3.091468 0.000000 5.297814 6.609374 2.609627 3.946251 5.117698 5.055742 2.151260 1.107428 2.189286 2.812201 3.528427 4.277176 5.890537 4.974183 3.093117 2.520491 1.779047 0.000000 6.353034 8.039711 4.558913 5.840103 6.691496 7.030706 3.506336 2.142751 1.110207 2.157793 2.158079 6.176643 7.973240 6.941461 3.872907 3.879340 2.450851 2.454227 0.000000 7.474656 8.370404 5.562326 6.520368 7.457912 7.972547 4.200393 3.537101 2.199120 1.105760 2.816731 6.453088 8.763900 8.201223 4.485357 3.928761 4.359896 3.787489 2.475933 0.000000 6.270856 6.737557 4.317992 5.033014 5.981517 6.548939 2.932887 2.923180 2.209544 1.106520 2.810726 4.825993 7.260318 6.943686 3.218114 2.378320 3.928872 3.283043 3.095461 1.781720 0.000000 7.052230 7.782065 4.529627 5.530265 6.727558 6.938237 3.440469 2.792078 2.206710 1.106312 3.523732 5.410535 7.644371 7.145010 4.135297 3.036274 3.794118 2.569548 2.535238 1.788112 1.789461 0.000000 4.901917 6.180072 4.309810 5.024097 5.362546 6.320758 2.927336 2.925171 2.210067 2.809519 1.106355 5.250612 7.238574 6.569940 2.368555 3.216747 3.287459 3.930341 3.095911 3.166872 2.613169 3.828547 0.000000 6.360040 7.925636 5.553205 6.511645 6.966466 7.782311 4.195155 3.535726 2.198691 2.819151 1.105762 6.777731 8.743358 7.881564 3.916498 4.489683 3.783663 4.360479 2.473629 2.630990 3.173580 3.838113 1.782075 0.000000 4.893901 6.950918 4.504461 5.504271 5.773384 6.560556 3.421936 2.787257 2.206133 3.523337 1.106044 6.026136 7.596750 6.512015 3.011737 4.125199 2.565121 3.792351 2.537886 3.837666 3.827186 4.382964 1.787796 1.788437 0.000000 1.3619477 0.3348087 0.3235365 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 25024 LenC2= 4750 LenP2D= 15307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.18D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1307.56957776802 -1307.61340429819 -0.043826530172 -1307.80069155571 -0.187287257521 -1307.81231882634 -0.011627270627 -1307.82719884191 -0.014880015573 -1307.82741341366 -0.000214571743 -1307.82744520093 -0.000031787273 -1307.82744634042 -0.000001139489 -1307.82770364123 -0.000257300811 -1307.82770384823 -0.000000207004 -1307.82770382587 0.000000022364 -1307.82770388654 -0.000000060676 -1307.82770388830 -0.000000001752 -1307.82770388839 -0.000000000090 -1307.82770388842 -0.000000000034 -1307.82770388841 0.000000000016 -1307.82770389 16 1.304097016318e+03 -4.722980102037e+03 1.294317882397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.84702831e-01 -6.46686483e-01 3.66123044e-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 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005107700 0.022542818 -0.023092656 0.018807198 0.011895810 0.031229344 0.022241143 -0.015510421 -0.013433890 -0.011811965 -0.007470821 -0.007542035 -0.000544805 -0.012867960 -0.001720957 0.010238769 -0.014202074 -0.008589110 -0.019540041 0.009127505 0.003681662 0.001348413 0.001142125 -0.006186002 0.007577361 -0.002881579 0.007642256 -0.010394135 -0.002708423 0.000357167 -0.003475580 0.004324853 -0.003760026 -0.006284836 0.002203353 0.008817993 0.004767933 -0.002304174 0.004126959 -0.000701292 0.002059164 -0.007229509 -0.001865645 0.008988699 0.005812194 -0.004083033 -0.004743713 0.009111056 0.003537234 0.005376074 -0.003614647 -0.000231105 -0.007053888 -0.000489298 -0.004444355 -0.000925799 -0.005387381 -0.006487700 0.000444214 0.003420601 0.004700529 0.001029621 0.004541564 0.000589232 -0.007362152 -0.000926198 0.004578207 0.000501476 0.005069464 -0.005840287 0.002677012 0.002597496 0.002426463 0.005718277 -0.004436048 0.031229344 0.008932850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1307.84204184352 -1307.84205378228 -0.000011938753 -1307.84205372059 0.000000061688 -1307.84205382852 -0.000000107927 -1307.84205383129 -0.000000002771 -1307.84205383197 -0.000000000680 -1307.84205383198 -0.000000000017 -1307.84205383196 0.000000000021 -1307.84205383 8 1.303295125645e+03 -4.698508900437e+03 1.282627217367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -100.710414 -100.709069 -18.782566 -10.020277 -9.982215 -9.946283 -9.931582 -9.907776 -9.893844 -9.884558 -9.882931 -9.189140 -9.187852 -7.015484 -7.013952 -7.001019 -7.000640 -7.000014 -6.999367 -0.959742 -0.844464 -0.756233 -0.751278 -0.733203 -0.662968 -0.614798 -0.577445 -0.558709 -0.523547 -0.493799 -0.478850 -0.455904 -0.424180 -0.414273 -0.395641 -0.382633 -0.373559 -0.363660 -0.360566 -0.353421 -0.333716 -0.324786 -0.310425 -0.301653 -0.287388 -0.284435 -0.275653 -0.275502 -0.266066 -0.262990 -0.256543 -0.215578 -0.054656 -0.028219 0.052188 0.062883 0.079374 0.094510 0.097378 0.104521 0.108110 0.127611 0.133071 0.136684 0.148198 0.150778 0.160565 0.173411 0.184492 0.188780 0.192623 0.194810 0.198903 0.210480 0.216298 0.247064 0.250461 0.262306 0.280516 0.284719 0.287613 0.302107 0.311117 0.327248 0.335401 0.342514 0.348541 0.349850 0.359412 0.367001 0.381895 0.399249 0.416145 0.438427 0.446746 0.456514 0.468649 0.478917 0.488900 0.519966 0.546754 0.590386 0.622679 0.671592 0.710815 0.715288 0.732966 0.741146 0.812161 0.846446 0.859100 0.894428 0.907349 0.926452 0.947412 0.961871 0.983794 1.004420 1.010939 1.039633 1.050634 1.053706 1.081497 1.103652 1.120381 1.129768 1.140283 1.185574 1.198600 1.208270 1.262541 1.278417 1.322401 1.352689 1.731624 5.872938 5.882220 5.888648 5.900871 5.910212 5.914662 8.640786 8.771833 22.350548 22.481950 22.537456 22.573117 22.577764 22.625683 22.648765 22.665411 41.527428 217.520400 217.662793 137.016972 137.016972 29.117160 15.960153 15.958644 15.958854 15.955757 15.960553 15.957125 15.957305 15.957286 21.398336 21.398238 20.478758 20.479007 20.497772 20.498308 20.497274 20.498262 2.441566 1.980617 2.444769 3.045982 1.455299 1.568349 1.339693 1.507951 1.455461 1.851457 1.343962 1.395065 1.790847 1.022460 1.309617 1.293474 1.267369 1.180092 1.551433 1.451508 1.280168 1.064476 1.413283 1.152628 2.089729 1.349493 1.292104 2.189004 1.534974 2.467971 2.141393 2.192775 2.219858 2.913266 2.385063 1.833257 1.532718 1.182716 1.568587 1.269501 1.054573 1.127413 1.140515 1.193747 1.125461 1.081076 1.143242 1.214726 1.048117 1.725039 1.381444 1.197309 1.390369 1.369753 1.578195 1.003439 1.542844 1.829601 1.306632 1.343165 1.439735 1.290944 1.333117 1.475088 1.394733 1.783175 1.677305 2.029212 1.803098 1.927103 1.845203 2.300168 2.487295 2.043402 1.985281 2.602117 1.944796 2.061300 2.026207 2.125791 2.011745 1.519415 3.179091 3.047697 2.470927 2.989363 3.086535 3.021900 3.196032 2.811530 3.020214 2.944510 2.919304 3.001791 3.098075 3.177940 3.125497 2.872742 3.170119 3.115973 3.153233 2.554469 2.736608 2.825397 2.820971 2.748636 2.595763 2.565194 2.787390 2.620849 2.712245 3.016849 2.671499 2.808821 2.783152 5.214924 16.526483 16.562255 16.518005 16.517723 16.512942 16.591038 34.778682 34.825095 57.424434 57.412665 57.384641 57.396844 57.382788 57.397416 57.391362 57.371744 105.845242 561.720418 561.876424 1.303295125645D+03 PT955.300S 2017-05-23T10:07:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O C C C C C C C C H H H H H H H H H H H H H H 0.071022 0.053767 -0.227044 0.013513 -0.398727 -0.479076 -0.304436 -0.438237 -0.041204 -0.727765 -0.716589 0.252879 0.266981 0.287123 0.220252 0.213126 0.224206 0.217217 0.217773 0.217097 0.211862 0.219700 0.209556 0.215560 0.221445 0.00000 -9.94628 -9.93158 -9.90778 -9.89384 -9.88456 -9.88293 -9.18914 -9.18785 -7.01548 -7.01395 -7.00102 -7.00064 -7.00001 -6.99937 -0.95974 -0.84446 -0.75623 -0.75128 -0.73320 -0.66297 -0.61480 -0.57744 -0.55871 -0.52355 -0.49380 -0.47885 -0.45590 -0.42418 -0.41427 -0.39564 -0.38263 -0.37356 -0.36366 -0.36057 -0.35342 -0.33372 -0.32479 -0.31043 -0.30165 -0.28739 -0.28443 -0.27565 -0.27550 -0.26607 -0.26299 -0.25654 -0.21558 -0.05466 -0.02822 0.05219 0.06288 0.07937 0.09451 0.09738 0.10452 0.10811 0.12761 0.13307 0.13668 0.14820 0.15078 0.16056 0.17341 0.18449 0.18878 0.19262 0.19481 0.19890 0.21048 0.21630 0.24706 0.25046 0.26231 0.28052 0.28472 0.28761 0.30211 0.31112 0.32725 0.33540 0.34251 0.34854 0.34985 0.35941 0.36700 0.38189 0.39925 0.41614 0.43843 0.44675 0.45651 0.46865 0.47892 0.48890 0.51997 0.54675 0.59039 0.62268 0.67159 0.71082 0.71529 0.73297 0.74115 0.81216 0.84645 0.85910 0.89443 0.90735 0.92645 0.94741 0.96187 0.98379 1.00442 1.01094 1.03963 1.05063 1.05371 1.08150 1.10365 1.12038 1.12977 1.14028 1.18557 1.19860 1.20827 1.26254 1.27842 1.32240 1.35269 1.73162 5.87294 5.88222 5.88865 5.90087 5.91021 5.91466 8.64079 8.77183 22.35055 22.48195 22.53746 22.57312 22.57776 22.62568 22.64876 22.66541 41.52743 217.52040 217.66279 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 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 -100.71041 -100.70907 -18.78257 -10.02028 -9.98221 -9.94628 -9.93158 -9.90778 -9.89384 -9.88456 -9.88293 -9.18914 -9.18785 -7.01548 -7.01395 -7.00102 -7.00064 -7.00001 -6.99937 -0.95974 -0.84446 -0.75623 -0.75128 -0.73320 -0.66297 -0.61480 -0.57744 -0.55871 -0.52355 -0.49380 -0.47885 -0.45590 -0.42418 -0.41427 -0.39564 -0.38263 -0.37356 -0.36366 -0.36057 -0.35342 -0.33372 -0.32479 -0.31043 -0.30165 -0.28739 -0.28443 -0.27565 -0.27550 -0.26607 -0.26299 -0.25654 -0.21558 -0.05466 -0.02822 0.05219 0.06288 0.07937 0.09451 0.09738 0.10452 0.10811 0.12761 0.13307 0.13668 0.14820 0.15078 0.16056 0.17341 0.18449 0.18878 0.19262 0.19481 0.19890 0.21048 0.21630 0.24706 0.25046 0.26231 0.28052 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0.31054 -0.42734 0.04934 -0.02748 0.20131 0.11561 0.11117 -0.13010 -0.01969 -0.60396 0.74555 0.18221 0.01321 0.16384 -0.41175 -1.06309 0.20455 0.13783 0.18614 0.14562 -0.43360 1.03805 -0.00020 1.39363 -0.44741 -0.62700 0.49264 0.11347 -0.36698 -1.18762 -1.08599 -0.01233 -0.50676 -0.13471 0.46923 0.05152 0.00840 0.00140 0.00766 0.00542 0.01444 -0.00453 0.00436 -0.00755 0.00293 -0.06017 0.04888 0.05388 0.01021 -0.07014 0.08820 0.04494 0.00781 0.00098 -0.00139 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97459 1.01106 1.09102 0.92271 1.80181 1.78808 1.79714 0.22743 0.22845 0.22783 0.91082 0.73721 0.85108 0.93953 0.66043 0.84320 0.74385 1.22400 0.97454 1.01126 1.08925 0.91889 1.79752 1.80189 1.78769 0.22794 0.22735 0.22870 0.85443 0.91274 0.72920 0.86220 0.93576 0.66645 1.13240 0.85933 0.94839 0.91026 0.96187 1.29617 1.15494 0.16207 0.43494 0.37979 1.17436 0.81424 0.75262 0.45622 0.77201 0.89194 0.90833 -0.02308 0.10350 0.15585 1.17458 0.81402 0.73171 0.74745 0.92632 0.77230 0.78697 0.16031 0.07758 0.12363 1.17425 0.81431 0.73993 0.58974 0.89042 0.85859 0.92767 0.15628 0.10567 0.20278 1.17443 0.81415 0.74561 0.62696 0.77346 0.92410 0.88059 0.03063 0.19457 0.12603 1.17429 0.81420 0.72517 0.63307 0.85588 0.92319 0.88492 0.06007 0.19640 0.14903 1.17436 0.81422 0.72385 0.55525 0.86952 0.85035 0.87856 0.09267 0.00437 0.07063 1.17427 0.81435 0.72490 0.69471 0.91189 0.90383 0.88460 0.22626 0.20762 0.16831 1.17426 0.81435 0.72479 0.69555 0.91755 0.86856 0.91509 0.22996 0.13828 0.23044 0.51075 0.23870 0.50743 0.22242 0.50347 0.21511 0.51558 0.25379 0.51694 0.27754 0.51218 0.26800 0.51253 0.27446 0.51741 0.27588 0.51087 0.27413 0.51173 0.28191 0.51110 0.27323 0.51157 0.28049 0.51095 0.27584 0.51090 0.27045 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 Cl Cl O C C C C C C C C H H H H H H H H H H H H H H 0.019757 0.006328 -0.240148 -0.005980 -0.314865 -0.459641 -0.290523 -0.416226 -0.033764 -0.710741 -0.708834 0.250551 0.270153 0.281429 0.230626 0.205521 0.219816 0.213004 0.206710 0.215003 0.206358 0.215662 0.207940 0.213211 0.218653 0.00000 -6.16787577e-01 -6.01796012e-01 1.23310542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5677 -1.5296 0.3134 2.2126 -79.8624 -82.9291 -82.4018 -6.3229 -2.0314 -2.0147 1.8687 -1.1980 -0.6707 -6.3229 -2.0314 -2.0147 -90.2283 -42.2096 -42.0886 -23.8397 -33.5921 -25.9306 -25.0812 -14.1450 -11.9696 -0.8732 -3624.2248 -646.2428 -498.3502 -155.0044 -125.7041 -77.7927 -11.6965 -98.5500 -0.7877 -707.5021 -695.3772 -188.6189 9.2361 -29.3967 -31.4016 0 -1307.8420538 5.043E-9 1.365E-5 1.3893471,-0.8906621,-0.498685,-4.7009501,-1.5103052,-1.4978844 C01 [X(C8H14Cl2O1)] -0.6167876 -0.601796 0.1233105 @ 0.000009501 0.000009255 -0.000006793 0.000024055 0.000015991 0.000038497 -0.000002489 0.000007389 0.000029603 -0.000024939 -0.000018330 0.000028468 -0.000025755 -0.000040750 -0.000046821 0.000005515 0.000009764 0.000004949 0.000021829 -0.000010672 -0.000010156 -0.000004600 0.000002148 -0.000005148 0.000000910 -0.000002398 -0.000004913 -0.000005954 0.000008993 -0.000001267 -0.000000466 0.000005899 -0.000012598 -0.000000719 0.000003629 0.000005596 -0.000004901 -0.000005958 0.000022776 0.000000436 -0.000016806 0.000013771 0.000002040 -0.000006282 -0.000006270 -0.000005331 0.000008834 0.000002576 0.000001049 -0.000010550 -0.000000293 0.000005937 -0.000001887 0.000007105 0.000004630 0.000001148 -0.000003796 0.000001473 0.000012273 -0.000007043 -0.000006001 0.000010920 -0.000003750 -0.000002337 0.000010708 0.000004303 -0.000002433 0.000007762 -0.000017471 0.000005158 0.000003578 -0.000016493 0.000003392 -0.000004658 -0.000014831 182.99099999999993 AuxInfo=1/0/N:10,11,8,7,6,9,4,5,1,2,3/E:(1,2)(9,10)/rA:25ClClOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000057829 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.99099999999993 0 1 AuxInfo=1/0/N:10,11,8,7,6,9,4,5,1,2,3/E:(1,2)(9,10)/rA:25ClClOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4322.inp" -scrdir="/scratch/" chk=000057829-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 000057829 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 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000392 0.000085 0.111718 0.033002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.137774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.7445247557 154 344 154 52 52 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 25 25 25 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 0 182.99099999999993 AuxInfo=1/0/N:10,11,8,7,6,9,4,5,1,2,3/E:(1,2)(9,10)/rA:25ClClOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.070034 0.000000 3.184105 4.158872 0.000000 2.918358 2.904362 1.419952 0.000000 1.837535 1.850002 2.565402 1.535647 0.000000 2.893512 2.892995 2.511118 1.542041 1.518382 0.000000 3.659155 4.639782 1.488744 2.424560 3.361820 3.802091 0.000000 4.582338 6.093369 2.416362 3.717609 4.650526 4.898821 1.531344 0.000000 5.620109 7.069359 3.851915 5.012463 5.841856 6.307039 2.600790 1.555334 0.000000 6.587379 7.442683 4.486347 5.453261 6.458709 6.900404 3.161849 2.581672 1.549214 0.000000 5.330127 6.950936 4.474756 5.441542 5.900090 6.685259 3.153475 2.580568 1.549035 2.553450 0.000000 3.814092 2.942050 2.143351 1.101236 2.240274 2.281707 2.747682 4.139346 5.274359 5.400951 5.771821 0.000000 3.808497 2.987603 3.414443 2.279463 2.255446 1.092948 4.677425 5.830692 7.227554 7.681446 7.657460 2.593293 0.000000 2.959332 3.813479 2.656617 2.246482 2.231428 1.094207 4.063594 4.872031 6.358662 7.135253 6.776372 3.163702 1.851910 0.000000 3.055655 4.208676 2.121356 2.676107 3.102912 3.957395 1.107212 2.200414 2.897846 3.584991 2.862979 3.071097 4.875562 4.275433 0.000000 4.455141 4.752825 2.124521 2.676219 3.795344 4.196232 1.110143 2.201033 2.903451 2.877311 3.583982 2.531439 4.887568 4.657797 1.805738 0.000000 4.203326 6.230531 2.600882 3.940297 4.629367 4.855328 2.147250 1.107197 2.187781 3.528023 2.811208 4.607383 5.873845 4.616002 2.519273 3.091467 0.000000 5.297814 6.609373 2.609627 3.946252 5.117698 5.055742 2.151260 1.107428 2.189285 2.812202 3.528427 4.277176 5.890537 4.974183 3.093117 2.520491 1.779047 0.000000 6.353034 8.039711 4.558913 5.840103 6.691496 7.030706 3.506336 2.142751 1.110207 2.157793 2.158078 6.176642 7.973240 6.941462 3.872907 3.879339 2.450851 2.454227 0.000000 7.474655 8.370403 5.562325 6.520368 7.457911 7.972547 4.200393 3.537100 2.199120 1.105759 2.816731 6.453088 8.763899 8.201223 4.485357 3.928760 4.359896 3.787488 2.475933 0.000000 6.270856 6.737557 4.317992 5.033014 5.981516 6.548939 2.932887 2.923180 2.209543 1.106520 2.810726 4.825993 7.260318 6.943686 3.218114 2.378319 3.928872 3.283043 3.095460 1.781719 0.000000 7.052229 7.782064 4.529626 5.530265 6.727558 6.938237 3.440469 2.792077 2.206710 1.106312 3.523732 5.410534 7.644370 7.145010 4.135297 3.036273 3.794117 2.569547 2.535238 1.788112 1.789461 0.000000 4.901917 6.180071 4.309809 5.024096 5.362545 6.320757 2.927335 2.925171 2.210068 2.809519 1.106355 5.250611 7.238574 6.569940 2.368555 3.216747 3.287459 3.930341 3.095910 3.166871 2.613168 3.828547 0.000000 6.360040 7.925635 5.553205 6.511645 6.966466 7.782310 4.195155 3.535725 2.198691 2.819152 1.105761 6.777731 8.743358 7.881564 3.916498 4.489683 3.783663 4.360479 2.473629 2.630991 3.173581 3.838114 1.782075 0.000000 4.893902 6.950918 4.504462 5.504272 5.773384 6.560556 3.421936 2.787257 2.206133 3.523338 1.106044 6.026136 7.596751 6.512016 3.011738 4.125199 2.565121 3.792351 2.537886 3.837666 3.827187 4.382964 1.787797 1.788436 0.000000 C8H14Cl2O 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 0 182.99099999999993 AuxInfo=1/0/N:10,11,8,7,6,9,4,5,1,2,3/E:(1,2)(9,10)/rA:25ClClOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3619477 0.3348087 0.3235365 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= 5253 NPrTT= 25024 LenC2= 4750 LenP2D= 15307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.18D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1307.60029911485 -1307.59624447450 0.004054640347 -1307.78423610355 -0.187991629052 -1307.79793153804 -0.013695434486 -1307.84096697376 -0.043035435722 -1307.84174460040 -0.000777626639 -1307.84183889270 -0.000094292298 -1307.84184811218 -0.000009219485 -1307.84204136816 -0.000193255976 -1307.84204125281 0.000000115348 -1307.84204170701 -0.000000454195 -1307.84204178652 -0.000000079513 -1307.84204179362 -0.000000007106 -1307.84204179445 -0.000000000826 -1307.84204179447 -0.000000000017 -1307.84204179448 -0.000000000009 -1307.84204179 16 1.303295145603e+03 -4.698509118451e+03 1.282627406297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.80D-15 1.28D-09 XBig12= 1.03D+02 2.57D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.80D-15 1.28D-09 XBig12= 1.23D+01 6.90D-01. 75 vectors produced by pass 2 Test12= 6.80D-15 1.28D-09 XBig12= 1.42D-01 5.58D-02. 75 vectors produced by pass 3 Test12= 6.80D-15 1.28D-09 XBig12= 6.40D-05 1.18D-03. 39 vectors produced by pass 4 Test12= 6.80D-15 1.28D-09 XBig12= 1.06D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 6.80D-15 1.28D-09 XBig12= 5.19D-13 9.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 342 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.477 -3.949 101.226 6.677 -1.346 96.617 168.481 -5.955 167.944 21.968 -4.645 167.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT835.400S 2017-05-23T10:12:01.000+02:00 -100.71041 -100.70906 -18.78256 -10.02029 -9.98221 -9.94628 -9.93158 -9.90777 -9.89385 -9.88455 -9.88293 -9.18914 -9.18785 -7.01548 -7.01395 -7.00102 -7.00064 -7.00001 -6.99936 -0.95974 -0.84446 -0.75623 -0.75128 -0.73320 -0.66297 -0.61479 -0.57744 -0.55871 -0.52355 -0.49380 -0.47885 -0.45590 -0.42418 -0.41428 -0.39564 -0.38263 -0.37356 -0.36366 -0.36056 -0.35342 -0.33371 -0.32479 -0.31042 -0.30165 -0.28739 -0.28443 -0.27565 -0.27550 -0.26606 -0.26299 -0.25654 -0.21557 -0.05466 -0.02822 0.05218 0.06288 0.07936 0.09451 0.09737 0.10452 0.10811 0.12762 0.13307 0.13669 0.14820 0.15078 0.16057 0.17343 0.18450 0.18878 0.19262 0.19482 0.19890 0.21048 0.21630 0.24707 0.25046 0.26230 0.28054 0.28472 0.28760 0.30210 0.31111 0.32725 0.33538 0.34250 0.34854 0.34986 0.35941 0.36699 0.38192 0.39925 0.41610 0.43842 0.44674 0.45649 0.46865 0.47891 0.48889 0.51997 0.54676 0.59035 0.62266 0.67157 0.71079 0.71526 0.73297 0.74112 0.81215 0.84644 0.85910 0.89440 0.90734 0.92645 0.94743 0.96188 0.98379 1.00441 1.01093 1.03964 1.05064 1.05371 1.08149 1.10365 1.12039 1.12977 1.14028 1.18557 1.19860 1.20828 1.26253 1.27842 1.32239 1.35269 1.73161 5.87293 5.88222 5.88863 5.90090 5.91025 5.91466 8.64078 8.77183 22.35054 22.48195 22.53746 22.57312 22.57776 22.62568 22.64876 22.66541 41.52744 217.52040 217.66280 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 Cl Cl O C C C C C C C C H H H H H H H H H H H H H H 0.019861 0.006424 -0.240185 -0.005900 -0.315209 -0.459576 -0.290490 -0.416381 -0.033805 -0.710518 -0.708783 0.250540 0.270172 0.281416 0.230647 0.205528 0.219833 0.213072 0.206704 0.214967 0.206304 0.215618 0.207931 0.213203 0.218626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O C C C C C C C C 0.019861 0.006424 -0.240185 0.244640 -0.315209 0.092012 0.145685 0.016524 0.172899 -0.073629 -0.069022 0.00000 -6.37612433e-01 -5.88320826e-01 6.79532554e-02 1.23476793e+02 -3.94909009e+00 1.01225588e+02 6.67668181e+00 -1.34616842e+00 9.66171155e+01 -10.0389 -0.0007 0.0029 0.0032 4.9952 6.9414 18.9932 31.4106 56.1055 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 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 17.8863 31.2727 56.0809 90.7335 123.0970 161.7126 178.6740 210.9449 224.4327 234.2043 261.0060 292.6057 354.7918 355.2954 382.0321 425.3035 436.1816 530.8769 547.2925 687.0250 774.0345 789.5430 807.9516 889.2452 912.7755 931.2951 951.2417 955.8998 977.7291 988.9668 1016.5132 1030.8855 1074.9320 1089.4605 1130.8273 1142.1875 1150.3989 1193.3990 1208.4372 1239.1484 1284.5472 1286.2882 1326.4599 1330.6269 1351.4380 1378.6566 1395.6203 1395.9703 1426.1068 1464.7253 1465.6694 1476.5027 1483.6854 1487.0440 1490.7198 2959.0923 2966.2651 2969.7107 2973.6436 2991.6222 3022.4276 3054.2543 3061.4807 3063.9158 3068.5301 3069.5253 3072.4793 3111.0720 3221.4554 3.1485 4.8554 7.0556 2.8470 2.1193 3.9080 5.2785 1.2506 2.5661 1.3307 5.8029 3.7230 2.0728 2.6455 3.6632 4.7797 3.1239 5.5590 2.4718 3.1807 2.5706 1.1705 2.3642 5.0603 1.1884 4.9113 1.2960 2.1487 2.2559 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