Gaussian 09 GINC-KIMIK2028 CBGUSER 000024023 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.9510999999998 0 1 AuxInfo=1/0/N:8,10,9,11,12,14,13,15,6,7,16,17,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s3s12s14;s4s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29779.inp" -scrdir="/scratch/" chk=000024023.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 000024023 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 5 5 16 17 6 7 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.8279 1.8338 1.7209 1.7209 1.4915 1.5527 1.3947 1.3949 1.3652 1.3653 1.3948 1.087 1.3949 1.0839 1.395 1.0834 1.3949 1.0829 1.395 1.087 1.395 1.087 1.3949 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 6 5 5 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 3 3 12 4 4 13 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 6 7 6 7 7 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 103.9819 106.6899 111.9313 114.6895 103.8056 115.2821 120.0022 119.9951 120.0027 117.7737 117.7741 124.4522 120.0004 121.2281 118.7713 117.7772 123.8641 118.3397 120.0026 123.858 116.1393 117.7756 124.6855 117.5022 120.0063 119.1966 120.7971 120.0031 119.2093 120.7868 119.9922 119.2586 120.7492 119.9992 119.2386 120.7605 120.0082 119.9961 119.9957 120.0042 120.0031 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 7 7 1 1 2 2 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 3 14 3 14 4 15 4 15 3 12 3 12 4 13 4 13 -64.9586 115.0961 -179.5066 0.548 59.9897 -119.9557 152.1853 -27.776 -96.2748 83.7639 30.0065 -149.9548 -179.9467 -0.055 -0.0013 179.8904 179.9485 0.051 0.0031 -179.8944 -179.9477 1.6657 0.0107 -178.3759 179.9509 -2.3151 -0.0076 177.7265 -0.0018 179.964 -179.8962 0.0697 -0.0089 -179.6778 178.469 -1.2 -0.0018 -179.974 179.9034 -0.0688 0.0026 179.5328 -177.8968 1.6333 179.982 0.0031 0.0168 -179.9621 179.9883 0.0046 -0.3481 179.6682 -179.9802 -0.0013 -0.0084 179.9704 -179.985 -0.0014 0.4921 -179.5243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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= 9045 NPrTT= 43742 LenC2= 7646 LenP2D= 24067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.07D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00520 0.01583 0.02002 0.02132 0.02143 0.02147 0.02153 0.02155 0.02156 0.02156 0.02157 0.02158 0.02169 0.02180 0.02205 0.02247 0.02312 0.02398 0.02486 0.04687 0.08203 0.11009 0.13361 0.15543 0.15765 0.16001 0.16008 0.16018 0.16034 0.16088 0.16204 0.17350 0.20342 0.21694 0.22005 0.22052 0.23016 0.23455 0.24132 0.24315 0.24999 0.25067 0.26636 0.29675 0.31779 0.33413 0.33903 0.35154 0.35156 0.35162 0.35168 0.35235 0.35479 0.35749 0.35910 0.37589 0.42255 0.42640 0.42816 0.43480 0.44937 0.46397 0.46475 0.46552 0.47627 0.49561 0.50889 0.55502 RFO step: Lambda=-5.13247748D-09. 1 2 0.00092988 0.00000039 0.00000021 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.63441 3.63516 3.43809 3.43819 2.86866 2.86882 2.68757 2.67590 2.68778 2.67559 2.66279 2.06816 2.66258 2.06812 2.66631 2.06579 2.66662 2.06566 2.66229 2.06652 2.66254 2.06652 2.65988 2.06648 2.65959 2.06644 1.82441 1.85944 1.93589 1.93434 1.85873 2.03995 2.06325 2.14249 2.07498 2.06200 2.14357 2.07512 2.10974 2.09452 2.07889 2.10998 2.09414 2.07903 2.10868 2.08897 2.08551 2.10832 2.08889 2.08595 2.07381 2.10584 2.10353 2.07348 2.10601 2.10369 2.07640 2.10415 2.10263 2.07665 2.10412 2.10241 2.07930 2.08126 2.12262 2.07948 2.08099 2.12271 -1.46982 1.59543 2.83867 -0.37926 0.70515 -2.51278 2.85504 -0.36344 -1.45309 1.61162 0.71925 -2.49923 3.08442 -0.04872 0.01614 -3.11699 -3.08341 0.06509 -0.01865 3.12985 3.08137 -0.04986 0.01357 -3.11766 -3.08087 0.06745 -0.01671 3.13161 -0.00462 -3.14130 3.12859 -0.00809 -0.00377 -3.14019 3.12754 -0.00887 0.00959 -3.13379 -3.13889 0.00091 0.01001 -3.13362 -3.13830 0.00126 3.13729 -0.00479 -0.00921 3.13190 3.13952 -0.00319 -0.00725 3.13323 -3.13973 0.00234 0.00365 -3.13746 3.14060 0.00012 0.00104 -3.13944 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00009 0.00003 0.00002 0.00001 -0.00005 0.00006 0.00000 0.00013 -0.00014 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00101 0.00120 0.00099 0.00117 0.00093 0.00111 -0.00107 -0.00104 -0.00111 -0.00108 -0.00105 -0.00102 0.00015 0.00016 -0.00004 -0.00002 -0.00015 -0.00016 0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00010 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00013 -0.00009 -0.00016 -0.00012 -0.00013 -0.00009 0.00002 0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00007 -0.00008 0.00004 0.00005 0.00008 0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00006 0.00009 0.00000 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00002 -0.00009 0.00003 0.00003 0.00004 -0.00006 0.00007 0.00000 0.00012 -0.00013 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00098 0.00117 0.00100 0.00118 0.00091 0.00109 -0.00120 -0.00114 -0.00127 -0.00120 -0.00118 -0.00112 0.00016 0.00020 -0.00002 0.00002 -0.00017 -0.00018 0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00008 0.00001 0.00001 0.00008 0.00008 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 3.63446 3.63526 3.43810 3.43818 2.86862 2.86880 2.68758 2.67588 2.68774 2.67564 2.66277 2.06817 2.66262 2.06811 2.66633 2.06579 2.66658 2.06567 2.66230 2.06652 2.66251 2.06652 2.65986 2.06648 2.65963 2.06644 1.82437 1.85946 1.93580 1.93437 1.85876 2.03999 2.06318 2.14256 2.07498 2.06212 2.14344 2.07513 2.10974 2.09451 2.07890 2.10997 2.09417 2.07900 2.10868 2.08898 2.08551 2.10832 2.08887 2.08598 2.07381 2.10584 2.10352 2.07348 2.10599 2.10370 2.07640 2.10414 2.10264 2.07665 2.10414 2.10239 2.07929 2.08127 2.12262 2.07950 2.08097 2.12272 -1.46884 1.59660 2.83968 -0.37807 0.70606 -2.51169 2.85384 -0.36458 -1.45436 1.61042 0.71807 -2.50035 3.08458 -0.04852 0.01613 -3.11697 -3.08358 0.06491 -0.01864 3.12986 3.08136 -0.04989 0.01351 -3.11774 -3.08086 0.06746 -0.01663 3.13169 -0.00460 -3.14129 3.12857 -0.00811 -0.00378 -3.14018 3.12756 -0.00884 0.00959 -3.13380 -3.13889 0.00090 0.00997 -3.13365 -3.13834 0.00122 3.13730 -0.00480 -0.00920 3.13190 3.13954 -0.00314 -0.00724 3.13326 -3.13975 0.00234 0.00364 -3.13745 3.14059 0.00009 0.00103 -3.13947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003386 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.674158e-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 R26 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 5 5 16 17 6 7 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.9232 1.9236 1.8194 1.8194 1.518 1.5181 1.4222 1.416 1.4223 1.4159 1.4091 1.0944 1.409 1.0944 1.411 1.0932 1.4111 1.0931 1.4088 1.0936 1.409 1.0936 1.4075 1.0935 1.4074 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 6 5 5 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 3 3 12 4 4 13 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 6 7 6 7 7 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 104.5308 106.538 110.9186 110.8296 106.4975 116.8807 118.2153 122.7559 118.8875 118.1436 122.8173 118.8957 120.8794 120.0074 119.1115 120.8928 119.9851 119.1194 120.8185 119.6893 119.4911 120.7981 119.6846 119.5162 118.8206 120.6555 120.5233 118.8014 120.6656 120.5323 118.9688 120.5592 120.472 118.9832 120.5573 120.4594 119.1353 119.2475 121.6172 119.1456 119.2318 121.6226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 7 7 1 1 2 2 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 3 14 3 14 4 15 4 15 3 12 3 12 4 13 4 -84.2146 91.4115 162.6441 -21.7298 40.4022 -143.9716 163.5815 -20.8236 -83.2559 92.339 41.2097 -143.1953 176.7242 -2.7913 0.925 -178.5905 -176.6664 3.7294 -1.0683 179.3275 176.5493 -2.857 0.7774 -178.6288 -176.5206 3.8646 -0.9572 179.428 -0.2645 -179.9832 179.2552 -0.4635 -0.2163 -179.9196 179.1951 -0.5082 0.5496 -179.553 -179.8454 0.052 0.5733 -179.5433 -179.8113 0.0721 179.7535 -0.2743 -0.5275 179.4448 179.881 -0.1826 -0.4153 179.5211 -179.8936 0.1342 0.209 -179.7632 179.943 0.0067 0.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.9510999999998 AuxInfo=1/0/N:8,10,9,11,12,14,13,15,6,7,16,17,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s3s12s14;s4s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885110 0.000000 6.758927 6.970214 0.000000 6.896224 6.682515 10.137471 0.000000 1.827888 1.833819 6.002227 6.002232 0.000000 2.670516 2.805774 4.510735 6.774415 1.491492 0.000000 2.805719 2.670698 6.810906 4.449548 1.552684 2.571659 0.000000 3.177927 4.122038 4.000143 6.850281 2.500032 1.394724 3.141285 0.000000 4.025291 3.463939 6.490402 4.000101 2.500018 2.905466 1.365197 3.283985 0.000000 3.699207 2.990164 4.000068 7.749002 2.500112 1.394921 3.641173 2.415936 3.756937 0.000000 2.992653 3.325953 8.052512 4.000122 2.500142 3.752921 1.365340 4.197119 2.415961 4.883475 0.000000 4.429328 5.213404 2.703471 7.881228 3.781775 2.415821 4.445954 1.394820 4.335909 2.789661 5.559755 0.000000 5.114537 4.612607 7.570586 2.703354 3.781866 4.274283 2.363153 4.462762 1.394907 5.128003 2.789774 5.439637 0.000000 4.817234 4.373884 2.703283 8.673986 3.782041 2.416165 4.812391 2.789890 4.704478 1.394989 6.094759 2.416078 5.997688 0.000000 4.348744 4.509908 8.946136 2.703376 3.781988 4.890080 2.363278 5.171889 2.789820 6.002585 1.394936 6.457689 2.416082 7.140552 0.000000 5.115960 5.315128 1.720926 8.733336 4.281301 2.789809 5.139385 2.416105 4.947208 2.416052 6.377875 1.394970 6.133417 1.394938 7.336396 0.000000 5.245374 5.044518 8.733235 1.720868 4.281364 5.099621 2.728680 5.281981 2.416130 6.103753 2.416145 6.406385 1.394955 7.099386 1.394999 7.231468 0.000000 3.055076 4.534076 4.845119 6.344419 2.728220 2.167692 3.004417 1.087018 3.266414 3.409149 3.792169 2.141651 4.239396 3.876728 4.656650 3.392745 4.845721 0.000000 4.430359 3.612916 5.647124 4.837760 2.734250 2.611535 2.165112 3.003196 1.083903 3.158030 3.408758 3.790948 2.134489 3.914944 3.873184 4.186395 3.386718 3.292371 0.000000 4.007916 2.530332 4.812967 8.018998 2.772021 2.191688 3.926847 3.421940 4.110098 1.083396 5.098294 3.871291 5.452664 2.109830 6.231528 3.370223 6.379826 4.341543 3.564565 0.000000 2.598571 3.380563 8.532520 4.827748 2.748333 4.127917 2.172484 4.624719 3.412859 5.247311 1.082924 6.019195 3.871554 6.509974 2.124550 6.835782 3.379726 4.196376 4.329508 5.396033 0.000000 5.103478 6.199052 2.866727 8.181807 4.645021 3.395406 5.139079 2.146226 4.974946 3.876584 6.142441 1.086999 5.913592 3.406467 6.924706 2.163384 6.824416 2.448268 4.499087 4.958280 6.608538 0.000000 6.083761 5.419057 7.642715 2.866400 4.645193 4.900159 3.348543 4.994148 2.146419 5.596363 3.876661 5.760114 1.086972 6.289596 3.406388 6.363078 2.163240 4.851180 2.439964 5.936479 4.958441 6.165525 0.000000 5.696845 4.905607 2.865576 9.506972 4.645915 3.396190 5.698506 3.876847 5.541119 2.147064 6.990648 3.406180 6.809692 1.087023 8.033581 2.162871 7.955534 4.963729 4.685243 2.403691 7.393183 4.313373 7.029225 0.000000 4.907324 5.262016 9.949386 2.865985 4.645705 5.838965 3.348946 6.095236 3.876781 6.978728 2.146824 7.403982 3.406276 8.146981 1.087051 8.332542 2.163068 5.493255 4.960142 7.175527 2.426160 7.823664 4.313391 9.046998 0.000000 0.4878740 0.1645355 0.1387650 -9.97540 -9.97262 -9.94295 -9.93964 -9.93128 -9.93025 -9.92789 -9.92720 -9.92674 -9.92615 -9.92608 -9.92296 -9.20027 -9.19800 -9.18912 -9.18884 -7.02558 -7.02333 -7.01492 -7.01465 -7.01224 -7.01149 -7.00993 -7.00923 -7.00106 -7.00071 -7.00065 -7.00042 -0.86492 -0.84503 -0.84014 -0.79330 -0.78676 -0.75689 -0.71401 -0.70946 -0.70211 -0.68747 -0.60902 -0.58435 -0.58329 -0.56330 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71915 -100.71686 -100.70873 -100.70832 -10.03541 -9.97540 -9.97262 -9.94295 -9.93964 -9.93128 -9.93025 -9.92789 -9.92720 -9.92674 -9.92615 -9.92608 -9.92296 -9.20027 -9.19800 -9.18912 -9.18884 -7.02558 -7.02333 -7.01492 -7.01465 -7.01224 -7.01149 -7.00993 -7.00923 -7.00106 -7.00071 -7.00065 -7.00042 -0.86492 -0.84503 -0.84014 -0.79330 -0.78676 -0.75689 -0.71401 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.97465 1.01068 1.08735 0.91496 1.80323 1.79475 1.78992 0.22714 0.22802 0.22856 0.93109 0.82109 0.75818 0.94633 0.79001 0.64774 0.74385 1.22400 0.97478 1.01037 1.08801 0.91378 1.80280 1.79472 1.79028 0.22720 0.22815 0.22857 0.92520 0.81957 0.76207 0.94716 0.79098 0.65842 0.74381 1.22405 0.97435 1.00992 1.08854 0.92255 1.78837 1.79723 1.80334 0.22799 0.22760 0.22699 0.74611 0.85523 0.93426 0.63459 0.83509 0.95043 0.74381 1.22405 0.97434 1.00992 1.08826 0.92302 1.78911 1.79724 1.80262 0.22786 0.22737 0.22737 0.75626 0.85792 0.92145 0.64629 0.82033 0.95676 1.17461 0.81354 0.69492 1.14398 0.95872 0.80489 0.71677 0.25863 0.17449 0.20420 1.17429 0.81387 0.75302 0.31241 0.87411 0.84966 0.90685 -0.18086 -0.06263 -0.08746 1.17432 0.81389 0.75609 0.28982 0.88230 0.89721 0.84750 -0.19611 -0.20650 0.08674 1.17434 0.81396 0.75378 0.52401 0.90805 0.83089 0.89688 0.13563 0.11215 0.18472 1.17430 0.81398 0.75330 0.53416 0.94077 0.90019 0.81600 0.15178 0.08430 0.21217 1.17435 0.81398 0.75365 0.54417 0.88454 0.84635 0.90362 0.07138 0.20521 0.20660 1.17431 0.81399 0.75328 0.52844 0.91264 0.93264 0.80812 0.01169 0.21349 0.20499 1.17434 0.81405 0.75237 0.51574 0.88630 0.85735 0.89260 -0.00767 0.19964 0.11656 1.17434 0.81404 0.75270 0.51077 0.89917 0.92396 0.81177 -0.06157 0.19579 0.18742 1.17435 0.81403 0.75274 0.51268 0.91105 0.83344 0.89001 0.13009 0.07694 0.09880 1.17435 0.81403 0.75299 0.51456 0.94096 0.88441 0.80778 0.15467 -0.02690 0.18636 1.17437 0.81396 0.75363 0.62658 0.81868 0.84792 0.93366 -0.00077 0.12685 0.09543 1.17437 0.81397 0.75370 0.61612 0.84187 0.89522 0.86577 -0.01663 0.05133 0.19461 0.51646 0.20941 0.51714 0.20422 0.51468 0.21411 0.51452 0.20604 0.51514 0.22533 0.51582 0.22528 0.51555 0.22527 0.51595 0.22541 0.0985 0.9615 -0.0307 0.9671 -131.3414 -128.8274 -121.4913 2.6796 -4.8918 0.1421 -4.1214 -1.6074 5.7287 2.6796 -4.8918 0.1421 -9.0113 35.8054 0.5710 -6.5457 -28.5306 -0.3155 13.7191 10.8875 -0.4454 17.1687 -7053.3966 -1967.0925 -673.0682 54.5980 -126.7166 1.4353 -11.5193 -22.4543 16.2205 -1488.0622 -1218.3793 -419.5799 -0.2994 4.0670 5.7059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.9510999999998 AuxInfo=1/0/N:8,10,9,11,12,14,13,15,6,7,16,17,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s3s12s14;s4s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042329 0.000000 6.883634 7.133199 0.000000 7.136862 6.877542 10.494520 0.000000 1.923245 1.923646 6.153184 6.152973 0.000000 2.768645 2.842813 4.637538 6.972857 1.518029 0.000000 2.844022 2.768335 6.971365 4.637487 1.518115 2.587086 0.000000 3.464085 4.167341 4.100900 6.818127 2.523590 1.422201 3.015901 0.000000 4.170387 3.451560 6.821726 4.100899 2.522817 3.019745 1.422314 3.191179 0.000000 3.597730 3.079468 4.103918 8.205509 2.575974 1.416026 3.831994 2.444087 4.135464 0.000000 3.079092 3.607724 8.198607 4.103973 2.576660 3.828950 1.415864 4.126818 2.444148 5.096373 0.000000 4.644530 5.282314 2.791186 7.913681 3.831350 2.462768 4.395520 1.409088 4.363655 2.829694 5.520959 0.000000 5.286106 4.632783 7.916645 2.791488 3.830779 4.398682 2.462935 4.362322 1.408978 5.529739 2.830115 5.446991 0.000000 4.747187 4.469157 2.791706 9.142495 3.866476 2.458269 4.994179 2.826229 5.098115 1.410951 6.283570 2.458677 6.424465 0.000000 4.470477 4.752811 9.135881 2.791408 3.866845 4.992154 2.458022 5.089570 2.825931 6.285576 1.411115 6.415596 2.458728 7.406066 0.000000 5.162368 5.382602 1.819361 8.995167 4.334045 2.818196 5.199997 2.425752 5.172398 2.428110 6.439918 1.408822 6.370446 1.407547 7.441792 0.000000 5.385606 5.158237 8.993506 1.819412 4.333840 5.200703 2.818082 5.167460 2.425533 6.445689 2.428302 6.366005 1.408957 7.446684 1.407395 7.393357 0.000000 3.493053 4.552936 4.955383 6.046597 2.715935 2.185695 2.704625 1.094424 2.906421 3.438943 3.562208 2.164216 3.850561 3.920560 4.367325 3.415558 4.469518 0.000000 4.555814 3.472178 6.056028 4.955639 2.714194 2.711589 2.185537 2.911999 1.094400 3.574340 3.438787 3.858273 2.164182 4.380869 3.920236 4.480436 3.415453 2.952827 0.000000 3.729031 2.583776 4.960650 8.573798 2.798903 2.175670 4.148779 3.436701 4.547499 1.093169 5.343847 3.922854 5.938763 2.168967 6.573338 3.418566 6.803440 4.346112 4.035253 0.000000 2.580117 3.748178 8.563193 4.960715 2.800010 4.143356 2.175419 4.536732 3.436669 5.340152 1.093103 5.927030 3.923210 6.567069 2.169331 6.793900 3.418788 4.022811 4.345783 5.502927 0.000000 5.404674 6.273364 2.922596 8.078349 4.702675 3.455853 5.046752 2.180077 4.915795 3.923209 6.049224 1.093554 5.807004 3.447270 6.796808 2.178433 6.674275 2.499172 4.479585 5.016354 6.484026 0.000000 6.277741 5.388140 8.085028 2.923162 4.701856 5.051429 3.456057 4.916884 2.180085 6.060330 3.923630 5.810152 1.093554 6.809115 3.447345 6.682251 2.178651 4.474002 2.499350 6.497744 5.016712 6.084865 0.000000 5.562165 5.033280 2.923044 10.113439 4.753528 3.450315 5.950001 3.919741 6.035868 2.180717 7.246311 3.447110 7.362678 1.093533 8.389988 2.176720 8.421080 5.014044 5.258810 2.505108 7.496100 4.346765 7.698974 0.000000 5.033963 5.572276 10.103949 2.922322 4.754211 5.946862 3.450083 6.025570 3.919422 7.246908 2.180829 7.351302 3.447062 8.387974 1.093514 8.413713 2.176434 5.243902 5.013704 7.501445 2.505614 7.683667 4.346722 9.374541 0.000000 0.4737295 0.1549168 0.1310576 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= 206 206 206 206 206 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 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 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= 9045 NPrTT= 43742 LenC2= 7589 LenP2D= 23785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.66D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2339.08355005754 -2339.14017108352 -0.056621025985 -2339.34969680392 -0.209525720399 -2339.34079648719 0.008900316734 -2339.36433140326 -0.023534916069 -2339.37588512766 -0.011553724405 -2339.37600843906 -0.000123311402 -2339.37601273333 -0.000004294266 -2339.37601405418 -0.000001320855 -2339.37653380677 -0.000519752587 -2339.37653448651 -0.000000679742 -2339.37653439180 0.000000094714 -2339.37653456376 -0.000000171959 -2339.37653457112 -0.000000007360 -2339.37653457185 -0.000000000729 -2339.37653457190 -0.000000000056 -2339.37653457191 -0.000000000003 -2339.37653457 17 2.332916608127e+03 -8.694429893622e+03 2.441220641110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.87348252e-02 3.78301876e-01 -1.20974665e-02 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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000217708 -0.016710916 0.028780494 0.002100268 -0.015648517 -0.026417401 0.038189458 0.023561412 0.000894445 -0.037740553 0.024854757 -0.000659521 -0.022679921 0.019108048 -0.001246701 -0.005209163 -0.011319010 -0.017126248 0.065188363 -0.041353270 0.015210076 -0.001127452 0.006904377 0.008748345 -0.007519329 0.029956575 -0.014175412 0.011146317 0.002300343 -0.006648000 -0.037843447 -0.002792184 0.008246013 -0.002587919 0.006237306 0.010859707 0.000515811 0.014456596 -0.008323371 0.007983779 0.000086690 -0.006763780 -0.012856069 -0.007233252 0.006227440 -0.022744322 -0.015412748 -0.002329546 0.024168400 -0.014537683 0.000725220 -0.004124350 -0.000848276 0.003083743 0.007006015 -0.000683871 -0.000186934 -0.006905340 -0.005534571 -0.001643523 0.006145196 -0.005058601 0.002652135 0.002586268 0.003611455 0.003255912 -0.002411768 0.005150489 -0.001840951 0.004618162 0.000682624 -0.002969364 -0.005680697 0.000222226 0.001647222 0.065188363 0.016049272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2339.40284612942 -2339.40307211224 -0.000225982815 -2339.40307257328 -0.000000461037 -2339.40318665636 -0.000114083083 -2339.40318553357 0.000001122789 -2339.40318709368 -0.000001560110 -2339.40318735891 -0.000000265233 -2339.40318739848 -0.000000039568 -2339.40318740087 -0.000000002390 -2339.40318740104 -0.000000000169 -2339.40318740101 0.000000000030 -2339.40318740 11 2.331611637982e+03 -8.615131288112e+03 2.402311589654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717425 -100.717399 -100.707939 -100.707788 -10.050550 -9.987351 -9.987330 -9.954653 -9.954647 -9.940701 -9.940669 -9.939876 -9.939868 -9.938962 -9.938934 -9.937568 -9.937560 -9.196423 -9.196397 -9.186683 -9.186531 -7.022203 -7.022178 -7.012643 -7.012494 -7.008536 -7.008507 -7.008003 -7.007979 -6.998824 -6.998673 -6.998594 -6.998447 -0.846299 -0.828332 -0.818372 -0.779509 -0.772488 -0.745255 -0.714839 -0.709346 -0.704057 -0.690299 -0.616512 -0.585104 -0.582669 -0.565387 -0.536995 -0.498489 -0.470975 -0.451461 -0.451005 -0.437360 -0.427822 -0.416316 -0.408747 -0.408289 -0.402139 -0.391457 -0.370559 -0.364020 -0.356751 -0.348072 -0.337090 -0.336695 -0.313582 -0.302646 -0.292470 -0.282997 -0.282964 -0.275587 -0.275100 -0.263238 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74386 1.22398 0.97486 1.01089 1.08936 0.91971 1.80289 1.79149 1.79237 0.22748 0.22873 0.22863 0.92285 0.77405 0.78581 0.96964 0.75558 0.74533 0.74386 1.22398 0.97486 1.01091 1.08931 0.91969 1.80278 1.79781 1.78616 0.22748 0.22803 0.22933 0.92157 0.85679 0.70432 0.96744 0.87593 0.62710 0.74384 1.22402 0.97465 1.01031 1.08955 0.92738 1.78715 1.79760 1.80271 0.22850 0.22788 0.22748 0.72512 0.85589 0.92096 0.66083 0.86922 0.96523 0.74384 1.22402 0.97465 1.01031 1.08954 0.92741 1.78791 1.79693 1.80261 0.22845 0.22778 0.22764 0.73472 0.84915 0.91811 0.67573 0.84827 0.97131 1.17478 0.81356 0.70404 1.12614 0.94436 0.76981 0.68768 0.19006 0.14841 0.24862 1.17436 0.81398 0.75175 0.35487 0.87463 0.84993 0.87150 -0.19381 -0.06308 -0.03644 1.17436 0.81397 0.75168 0.35542 0.87546 0.87890 0.84181 -0.18291 -0.19255 0.08312 1.17439 0.81399 0.75476 0.55115 0.92488 0.83631 0.84877 0.13103 0.12255 0.17482 1.17439 0.81399 0.75477 0.55051 0.92278 0.87907 0.80818 0.13853 0.07974 0.20901 1.17440 0.81402 0.75490 0.56135 0.88886 0.86078 0.85923 0.03973 0.19928 0.21267 1.17440 0.81402 0.75485 0.56183 0.88531 0.91861 0.80504 0.04384 0.20204 0.20709 1.17437 0.81408 0.75287 0.53156 0.88737 0.87150 0.86149 -0.04529 0.20502 0.15827 1.17437 0.81408 0.75285 0.53195 0.88426 0.91920 0.81691 -0.04359 0.18997 0.17167 1.17438 0.81408 0.75340 0.52971 0.92814 0.83947 0.85108 0.13691 0.05653 0.11714 1.17438 0.81408 0.75340 0.52960 0.92624 0.87382 0.81868 0.14452 -0.02008 0.18590 1.17452 0.81397 0.75254 0.65799 0.79302 0.84452 0.89009 -0.01231 0.10212 0.10671 1.17452 0.81397 0.75253 0.65804 0.79801 0.87297 0.85668 -0.00670 0.03410 0.16907 0.51307 0.21660 0.51309 0.21643 0.50962 0.22274 0.50961 0.22281 0.51072 0.22714 0.51071 0.22710 0.51061 0.22835 0.51062 0.22834 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 Cl Cl C C C C C C C C C C C C C H H H H H H H H 0.012504 0.012667 -0.038322 -0.038369 -0.807470 0.602315 0.600738 -0.332648 -0.330966 -0.365203 -0.367016 -0.211261 -0.211675 -0.200849 -0.200538 -0.123174 -0.123175 0.270329 0.270478 0.267641 0.267579 0.262144 0.262188 0.261040 0.261042 0.00000 1.09659864e-02 4.12003760e-01 6.66703587e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0279 1.0472 0.1695 1.0612 -133.2359 -129.0809 -123.9190 0.9262 -5.9243 -0.7110 -4.4906 -0.3356 4.8262 0.9262 -5.9243 -0.7110 -2.9272 39.1985 10.4111 -4.1197 -39.3197 -3.0321 6.4418 10.9354 3.5565 21.4309 -7583.3452 -2013.6700 -717.9908 80.1095 -133.7332 51.8829 -115.0684 6.1412 -88.4803 -1576.5105 -1306.5010 -430.0210 -37.5863 13.8008 21.7572 0 -2339.4031874 8.761E-9 6.777E-6 -3.3386542,-0.2495428,3.588197,0.6886174,-4.404599,-0.5286193 C01 [X(C13H8Cl4)] 0.010966 0.4120038 0.0666704 @ -0.000006873 0.000002503 0.000001089 0.000004110 -0.000014289 -0.000018001 -0.000003846 -0.000002415 -0.000000968 0.000004533 -0.000004978 -0.000000465 0.000009029 0.000021768 0.000019903 -0.000007272 -0.000006657 0.000008784 0.000003766 0.000002946 -0.000018405 -0.000000492 0.000002803 -0.000002777 0.000008733 -0.000008814 0.000005916 -0.000001439 -0.000000756 -0.000003381 -0.000012739 0.000000731 0.000010365 -0.000002241 -0.000002220 -0.000001425 -0.000008758 0.000001215 0.000005338 -0.000001733 -0.000000577 -0.000002198 0.000010360 -0.000010778 0.000002536 0.000007723 0.000004614 -0.000000022 -0.000004311 0.000015945 -0.000006831 0.000000413 -0.000000606 0.000000920 -0.000001307 0.000001859 0.000000805 -0.000000938 -0.000002012 -0.000000147 0.000002877 -0.000001117 0.000001526 0.000000375 0.000000875 -0.000001031 0.000001993 -0.000000441 -0.000001916 -0.000000240 -0.000001656 -0.000000078 -0.000001722 0.000002059 0.000000462 297.9510999999998 AuxInfo=1/0/N:8,10,9,11,12,14,13,15,6,7,16,17,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s3s12s14;s4s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000024023 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H8Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 297.9510999999998 0 1 AuxInfo=1/0/N:8,10,9,11,12,14,13,15,6,7,16,17,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s3s12s14;s4s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30686.inp" -scrdir="/scratch/" chk=000024023-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 000024023 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000046 0.045719 0.017243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.366913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.8048611248 218 488 218 77 77 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 0 297.9510999999998 AuxInfo=1/0/N:8,10,9,11,12,14,13,15,6,7,16,17,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s3s12s14;s4s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042330 0.000000 6.883633 7.133198 0.000000 7.136862 6.877543 10.494520 0.000000 1.923246 1.923647 6.153184 6.152972 0.000000 2.768644 2.842812 4.637538 6.972857 1.518029 0.000000 2.844022 2.768336 6.971364 4.637487 1.518115 2.587086 0.000000 3.464085 4.167341 4.100899 6.818127 2.523589 1.422202 3.015901 0.000000 4.170387 3.451561 6.821725 4.100899 2.522817 3.019745 1.422315 3.191179 0.000000 3.597731 3.079468 4.103918 8.205510 2.575974 1.416027 3.831994 2.444087 4.135465 0.000000 3.079091 3.607724 8.198606 4.103974 2.576659 3.828949 1.415863 4.126817 2.444147 5.096373 0.000000 4.644531 5.282314 2.791185 7.913681 3.831350 2.462769 4.395520 1.409089 4.363655 2.829694 5.520958 0.000000 5.286106 4.632783 7.916644 2.791488 3.830778 4.398682 2.462935 4.362322 1.408977 5.529739 2.830115 5.446991 0.000000 4.747188 4.469156 2.791706 9.142496 3.866477 2.458269 4.994179 2.826229 5.098116 1.410950 6.283570 2.458678 6.424465 0.000000 4.470476 4.752812 9.135880 2.791408 3.866844 4.992153 2.458021 5.089569 2.825930 6.285576 1.411115 6.415595 2.458727 7.406065 0.000000 5.162369 5.382603 1.819360 8.995168 4.334045 2.818197 5.199997 2.425753 5.172399 2.428111 6.439918 1.408823 6.370446 1.407547 7.441792 0.000000 5.385606 5.158238 8.993505 1.819412 4.333840 5.200703 2.818081 5.167460 2.425532 6.445689 2.428302 6.366004 1.408958 7.446684 1.407395 7.393357 0.000000 3.493053 4.552937 4.955382 6.046598 2.715935 2.185696 2.704625 1.094424 2.906422 3.438944 3.562208 2.164216 3.850560 3.920560 4.367324 3.415558 4.469518 0.000000 4.555814 3.472179 6.056028 4.955639 2.714194 2.711589 2.185537 2.911999 1.094399 3.574340 3.438787 3.858273 2.164181 4.380870 3.920235 4.480437 3.415452 2.952827 0.000000 3.729031 2.583776 4.960649 8.573799 2.798904 2.175670 4.148779 3.436701 4.547499 1.093168 5.343846 3.922854 5.938763 2.168966 6.573337 3.418566 6.803439 4.346112 4.035254 0.000000 2.580116 3.748178 8.563192 4.960715 2.800010 4.143356 2.175419 4.536731 3.436669 5.340152 1.093103 5.927030 3.923211 6.567068 2.169332 6.793900 3.418788 4.022811 4.345782 5.502927 0.000000 5.404673 6.273364 2.922596 8.078349 4.702675 3.455853 5.046752 2.180077 4.915795 3.923209 6.049223 1.093554 5.807003 3.447271 6.796807 2.178433 6.674275 2.499171 4.479584 5.016353 6.484025 0.000000 6.277741 5.388140 8.085028 2.923163 4.701856 5.051429 3.456056 4.916883 2.180084 6.060330 3.923630 5.810151 1.093553 6.809115 3.447345 6.682251 2.178651 4.474002 2.499349 6.497743 5.016712 6.084865 0.000000 5.562166 5.033280 2.923043 10.113440 4.753528 3.450315 5.950002 3.919741 6.035868 2.180717 7.246311 3.447110 7.362678 1.093533 8.389988 2.176720 8.421080 5.014044 5.258811 2.505108 7.496099 4.346765 7.698974 0.000000 5.033962 5.572276 10.103948 2.922322 4.754210 5.946861 3.450082 6.025569 3.919422 7.246908 2.180829 7.351301 3.447061 8.387974 1.093514 8.413713 2.176434 5.243902 5.013703 7.501445 2.505614 7.683666 4.346722 9.374540 0.000000 C13H8Cl4 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 0 297.9510999999998 AuxInfo=1/0/N:8,10,9,11,12,14,13,15,6,7,16,17,5,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s3s12s14;s4s13s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4737295 0.1549168 0.1310576 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= 9045 NPrTT= 43742 LenC2= 7589 LenP2D= 23785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.66D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2339.14947649391 -2339.17193876654 -0.022462272621 -2339.38301164492 -0.211072878388 -2339.39097128919 -0.007959644264 -2339.40218175602 -0.011210466836 -2339.40262003196 -0.000438275932 -2339.40268794195 -0.000067909992 -2339.40270179622 -0.000013854273 -2339.40321955615 -0.000517759934 -2339.40321879506 0.000000761092 -2339.40321994995 -0.000001154885 -2339.40322018174 -0.000000231789 -2339.40322020295 -0.000000021212 -2339.40322020602 -0.000000003075 -2339.40322020615 -0.000000000125 -2339.40322020617 -0.000000000018 -2339.40322020618 -0.000000000013 -2339.40322021 17 2.331611285284e+03 -8.615130407750e+03 2.402311041135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340016. IVT= 164140 IEndB= 164140 NGot= 939524096 MDV= 654435701 LenX= 654435701 LenY= 654387736 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= 23871 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290183624. 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= 23871 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= 1.39D-14 1.28D-09 XBig12= 4.74D+02 1.16D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.39D-14 1.28D-09 XBig12= 7.21D+01 2.05D+00. 75 vectors produced by pass 2 Test12= 1.39D-14 1.28D-09 XBig12= 7.08D-01 1.54D-01. 75 vectors produced by pass 3 Test12= 1.39D-14 1.28D-09 XBig12= 1.11D-03 3.96D-03. 69 vectors produced by pass 4 Test12= 1.39D-14 1.28D-09 XBig12= 6.56D-07 6.64D-05. 15 vectors produced by pass 5 Test12= 1.39D-14 1.28D-09 XBig12= 1.04D-10 9.08D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.28D-09 XBig12= 3.18D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.727 0.093 168.889 17.973 -0.074 122.955 422.588 0.275 339.076 53.298 -0.213 252.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1604.700S 2017-04-29T17:35:55.000+02:00 -100.71743 -100.71741 -100.70794 -100.70779 -10.05056 -9.98735 -9.98734 -9.95466 -9.95465 -9.94070 -9.94069 -9.93989 -9.93987 -9.93896 -9.93894 -9.93757 -9.93756 -9.19643 -9.19641 -9.18668 -9.18654 -7.02221 -7.02219 -7.01264 -7.01250 -7.00854 -7.00852 -7.00801 -7.00799 -6.99883 -6.99868 -6.99860 -6.99845 -0.84630 -0.82834 -0.81838 -0.77951 -0.77249 -0.74526 -0.71484 -0.70935 -0.70406 -0.69030 -0.61651 -0.58511 -0.58267 -0.56539 -0.53700 -0.49850 -0.47098 -0.45147 -0.45101 -0.43736 -0.42782 -0.41632 -0.40875 -0.40829 -0.40214 -0.39146 -0.37056 -0.36402 -0.35675 -0.34807 -0.33709 -0.33670 -0.31359 -0.30265 -0.29246 -0.28300 -0.28297 -0.27559 -0.27510 -0.26323 -0.25957 -0.25641 -0.23836 -0.23496 -0.09815 -0.09445 -0.07232 -0.06283 -0.05208 -0.02701 -0.02694 -0.01794 0.06548 0.07869 0.08441 0.08849 0.11758 0.12848 0.12991 0.13117 0.13809 0.14590 0.14766 0.16007 0.18343 0.19506 0.20383 0.20475 0.22215 0.22687 0.25826 0.25879 0.27783 0.28318 0.29141 0.29572 0.30077 0.30716 0.31275 0.32218 0.33034 0.33159 0.33895 0.34258 0.35242 0.35554 0.35825 0.37377 0.37603 0.38141 0.39320 0.39345 0.40074 0.40707 0.41392 0.42886 0.44220 0.44354 0.45114 0.45455 0.46008 0.49756 0.50392 0.52499 0.53864 0.54690 0.58074 0.58875 0.59713 0.60568 0.60949 0.61243 0.61254 0.65564 0.65633 0.67235 0.67803 0.68930 0.69191 0.70915 0.71856 0.73642 0.74498 0.75287 0.77551 0.79093 0.80343 0.82873 0.86753 0.87411 0.89312 0.91704 0.94552 0.95129 0.96861 0.96896 0.98144 0.99528 1.01882 1.01915 1.04564 1.08949 1.09318 1.15735 1.17731 1.20288 1.22676 1.24557 1.34033 1.35304 1.44924 1.45201 5.86037 5.86130 5.88084 5.89113 5.89218 5.89628 5.89658 5.91373 5.92154 5.92800 5.93304 5.93817 8.67925 8.75444 8.79545 8.80767 22.23671 22.33321 22.47519 22.50935 22.54010 22.54780 22.57600 22.60698 22.65854 22.66940 22.67823 22.74870 22.74945 217.56472 217.64200 217.69650 217.70936 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 Cl Cl C C C C C C C C C C C C C H H H H H H H H 0.012509 0.012658 -0.038341 -0.038355 -0.807391 0.602244 0.600620 -0.332506 -0.330940 -0.365245 -0.366992 -0.211341 -0.211645 -0.200914 -0.200573 -0.123096 -0.123173 0.270301 0.270453 0.267639 0.267590 0.262168 0.262189 0.261074 0.261067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl C C C C C C C C C C C C C 0.012509 0.012658 -0.038341 -0.038355 -0.807391 0.602244 0.600620 -0.062204 -0.060487 -0.097606 -0.099402 0.050827 0.050543 0.060160 0.060495 -0.123096 -0.123173 0.00000 1.95355300e-03 -4.17397488e-01 -4.01189339e-03 2.54727246e+02 9.28973402e-02 1.68889172e+02 1.79733475e+01 -7.43598471e-02 1.22954660e+02 -0.0017 -0.0008 -0.0008 4.2221 6.7401 7.6888 21.2647 33.1319 56.0255 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 20.4271 33.1254 56.0250 59.1146 117.3820 145.6516 160.8124 184.2422 198.8646 218.2980 240.4491 285.1814 320.6228 343.6199 344.1540 364.7636 403.5521 410.0471 415.4807 462.2483 501.5019 518.3369 617.3636 623.0910 658.5986 681.2815 685.2734 721.3608 740.2805 809.0620 829.8800 835.6258 845.2360 861.3219 880.5890 962.9430 965.9690 976.6410 978.7010 1000.0691 1000.4474 1076.9168 1077.6989 1118.0875 1121.0815 1164.2896 1192.6761 1194.9426 1244.4134 1296.7001 1299.0829 1359.6460 1367.5654 1394.6182 1397.3323 1471.6227 1475.9473 1576.8466 1580.1740 1594.8139 1595.1421 3151.3764 3152.3494 3163.4259 3163.8413 3175.1392 3175.2858 3182.0251 3182.4384 4.1312 12.2081 4.4959 15.4410 11.1415 10.1850 13.3326 14.6505 20.7644 10.6638 12.7332 12.0634 5.2885 5.8320 8.0945 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