Gaussian 09 GINC-KIMIK2023 CBGUSER 000223555 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.60219999999993 0 1 AuxInfo=1/0/N:14,12,10,8,16,15,4,3,9,7,6,5,13,11,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s4;s4;s7;s8;s9;s10;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31248.inp" -scrdir="/scratch/" chk=000223555.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223555 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 13 11 29 4 5 17 18 6 19 20 7 8 9 10 11 21 12 22 13 23 14 24 15 15 25 16 16 26 27 28 1.7299 1.375 0.988 1.5384 1.5047 1.11 1.1101 1.5035 1.1103 1.1104 1.398 1.4074 1.4038 1.4046 1.4035 1.0867 1.396 1.0868 1.3946 1.0889 1.3975 1.0888 1.4018 1.3981 1.0906 1.3957 1.3988 1.0901 1.0832 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 7 4 4 9 5 5 11 5 5 12 6 6 13 6 6 14 2 2 7 8 8 15 1 1 9 10 10 16 11 11 12 13 13 14 2 3 3 3 3 3 3 4 4 4 4 4 4 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 29 5 17 18 17 18 18 6 19 20 19 20 20 7 8 8 9 10 10 11 21 21 12 22 22 13 23 23 14 24 24 7 15 15 15 25 25 9 16 16 16 26 26 12 27 27 14 28 28 112.1705 110.4973 109.8915 109.8569 110.729 110.6803 105.0553 110.666 109.7937 109.7444 110.7552 110.7597 104.9747 119.9023 120.0927 120.0039 120.0063 120.3426 119.6499 118.352 122.0453 119.6026 120.3226 119.8269 119.8505 118.6891 120.7384 120.5724 120.4269 119.8392 119.7339 115.0186 122.3247 122.6567 120.8872 119.7459 119.3669 118.7127 118.772 122.5153 120.5228 119.8739 119.6033 117.7773 121.402 120.8207 118.1957 120.857 120.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 29 29 5 5 5 17 17 17 18 18 18 4 4 17 17 18 18 3 3 19 19 20 20 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 2 2 7 7 8 8 25 25 1 1 9 9 10 10 26 26 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 15 16 16 16 16 16 16 16 16 7 15 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 9 10 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 14 24 14 24 2 15 2 15 15 25 15 25 1 16 1 16 16 26 16 26 12 27 12 27 11 27 11 27 14 28 14 28 13 28 13 28 179.7826 -0.2705 -179.9153 57.518 -57.3764 57.5976 -64.969 -179.8635 -57.5129 179.9205 65.026 89.3864 -90.2374 -148.618 31.7582 -32.5325 147.8438 -89.1559 90.4452 32.8485 -147.5504 148.8991 -31.4999 -179.7823 0.2731 -0.1582 179.8972 179.8116 -0.227 0.1882 -179.8504 179.7608 -0.2322 0.157 -179.8361 -179.7794 0.2052 -0.1769 179.8077 179.9922 0.0455 -0.0618 179.9915 -0.1014 179.8938 179.9371 -0.0677 179.9699 -0.0432 -0.0371 179.9499 0.0798 -179.9125 -179.9047 0.103 -179.9033 0.1372 0.0396 -179.9199 -0.0115 179.9483 179.9933 -0.0469 179.9341 -0.0807 -0.0528 179.9323 0.0344 -179.9508 -179.9733 0.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6924 LenP2D= 22754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.95D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00703 0.00720 0.01507 0.01519 0.02023 0.02040 0.02046 0.02051 0.02061 0.02074 0.02078 0.02083 0.02093 0.02100 0.02109 0.02113 0.02115 0.02127 0.02129 0.02140 0.02153 0.04148 0.04163 0.05478 0.05554 0.08956 0.09197 0.12757 0.12774 0.14843 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16026 0.16095 0.17764 0.21945 0.22004 0.22049 0.22097 0.23477 0.23488 0.23730 0.24974 0.24998 0.25016 0.25397 0.26496 0.29103 0.31953 0.32545 0.32570 0.32584 0.32604 0.32884 0.34753 0.34811 0.34954 0.34972 0.35051 0.35189 0.35339 0.35677 0.41342 0.41633 0.41747 0.41843 0.44871 0.45064 0.45401 0.45693 0.46018 0.46038 0.46287 0.48928 0.49899 0.51041 RFO step: Lambda=-2.49109173D-06. 1 2 0.00118376 0.00000079 0.00000064 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.45473 2.66110 1.86991 2.95678 2.87437 2.09086 2.09047 2.87306 2.09033 2.09027 2.67251 2.68521 2.68186 2.68193 2.66936 2.07063 2.66779 2.07203 2.65816 2.07017 2.66963 2.07226 2.67486 2.66993 2.07043 2.66045 2.67237 2.07002 2.07539 2.06721 1.93290 1.95295 1.89219 1.89185 1.92652 1.92945 1.86834 1.95591 1.89161 1.89114 1.92914 1.92559 1.86775 2.09958 2.10619 2.07682 2.09805 2.11312 2.07142 2.10067 2.11340 2.06909 2.10089 2.08778 2.09447 2.08699 2.09983 2.09635 2.10851 2.08359 2.09107 2.03599 2.14037 2.10682 2.10557 2.09522 2.08239 2.07329 2.07510 2.13479 2.10534 2.09800 2.07983 2.07559 2.10558 2.10200 2.05931 2.10744 2.11642 3.13578 -0.00312 3.13865 1.00514 -1.01582 1.00995 -1.12356 3.13867 -1.01239 3.13728 1.11633 1.54338 -1.56057 -2.63092 0.54832 -0.56711 2.61212 -1.54155 1.56236 0.57043 -2.60884 2.63273 -0.54655 -3.10063 0.04857 0.00395 -3.13004 3.10197 -0.04900 -0.00246 3.12975 3.10137 -0.04743 -0.00343 3.13095 -3.10182 0.04716 0.00266 -3.13155 -3.14113 -0.00217 -0.00695 3.13201 -0.00085 3.13629 -3.13302 0.00412 3.13935 0.00147 0.00495 -3.13292 0.00015 -3.13749 3.13433 -0.00331 3.13764 0.00120 -0.00116 -3.13760 0.00265 3.13910 -3.13452 0.00193 -3.13654 0.00079 0.00133 3.13866 -0.00213 -3.13944 3.13555 -0.00175 0.00031 -0.00035 -0.00018 0.00028 -0.00003 -0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00012 -0.00003 0.00022 -0.00009 -0.00006 -0.00013 -0.00007 -0.00008 -0.00007 -0.00019 -0.00007 -0.00006 0.00002 0.00006 0.00002 -0.00013 0.00022 0.00000 -0.00022 -0.00015 0.00001 -0.00008 0.00004 0.00003 0.00005 0.00006 -0.00009 -0.00009 0.00004 0.00002 0.00006 0.00007 -0.00009 -0.00006 -0.00003 0.00009 0.00005 -0.00008 0.00003 -0.00021 0.00009 0.00013 0.00001 0.00002 -0.00003 -0.00022 0.00010 0.00012 0.00008 -0.00003 -0.00005 -0.00020 -0.00002 0.00021 0.00002 -0.00006 0.00004 -0.00014 -0.00016 0.00030 -0.00001 -0.00007 0.00008 -0.00012 0.00007 0.00006 -0.00018 0.00010 0.00007 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00004 -0.00007 0.00001 0.00004 0.00000 0.00008 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00164 0.00041 0.00017 0.00030 -0.00014 -0.00006 -0.00009 -0.00012 -0.00009 -0.00005 0.00000 -0.00010 0.00009 -0.00004 -0.00017 0.00000 -0.00003 -0.00002 -0.00036 -0.00008 -0.00010 -0.00002 -0.00011 -0.00010 -0.00006 -0.00032 0.00006 -0.00003 0.00000 -0.00010 -0.00009 -0.00037 -0.00018 -0.00018 0.00024 0.00013 0.00039 -0.00035 -0.00017 -0.00018 0.00013 0.00020 0.00040 0.00002 0.00008 -0.00010 -0.00001 0.00006 -0.00006 0.00006 -0.00014 0.00008 0.00003 -0.00001 -0.00002 -0.00041 0.00020 0.00022 0.00014 -0.00007 -0.00007 0.00015 -0.00017 0.00002 0.00002 0.00004 -0.00006 -0.00041 -0.00037 0.00078 0.00004 0.00002 -0.00006 -0.00004 0.00007 -0.00003 -0.00049 0.00026 0.00023 0.00006 0.00000 0.00003 0.00021 -0.00007 0.00010 0.00028 0.00000 -0.00017 0.00001 -0.00027 -0.00021 -0.00018 -0.00053 -0.00050 0.00018 0.00021 0.00004 0.00004 -0.00032 -0.00032 0.00038 0.00038 0.00013 0.00032 0.00010 0.00029 -0.00014 -0.00029 -0.00011 -0.00026 -0.00013 -0.00029 -0.00013 -0.00029 0.00016 0.00026 0.00015 0.00026 -0.00004 0.00003 -0.00022 -0.00016 -0.00001 0.00006 0.00014 0.00021 0.00004 -0.00003 0.00021 0.00014 -0.00002 -0.00008 -0.00013 -0.00019 -0.00008 -0.00007 -0.00015 -0.00014 0.00014 0.00013 0.00008 0.00006 0.00009 0.00009 0.00016 0.00016 -0.00013 -0.00013 -0.00007 -0.00007 0.00067 -0.00085 -0.00048 0.00100 -0.00004 -0.00006 0.00014 -0.00006 0.00012 -0.00002 0.00029 0.00001 0.00048 -0.00015 -0.00007 -0.00034 -0.00011 -0.00020 0.00002 -0.00050 -0.00010 -0.00014 0.00015 0.00019 0.00011 -0.00012 0.00050 0.00004 -0.00059 -0.00039 -0.00024 0.00008 0.00029 0.00026 0.00025 0.00051 -0.00145 0.00003 0.00021 0.00017 0.00045 0.00052 -0.00145 -0.00030 -0.00015 0.00045 0.00018 -0.00032 0.00013 -0.00094 0.00039 0.00055 0.00003 0.00018 -0.00021 -0.00082 0.00036 0.00046 0.00033 -0.00010 -0.00022 -0.00096 0.00003 0.00093 0.00002 -0.00035 0.00033 -0.00048 -0.00056 0.00104 -0.00008 -0.00045 0.00053 -0.00049 0.00026 0.00023 -0.00060 0.00039 0.00021 -0.00071 -0.00001 -0.00002 -0.00075 0.00077 -0.00058 -0.00130 0.00021 0.00085 0.00012 0.00163 -0.00158 -0.00139 -0.00100 -0.00081 -0.00231 -0.00213 0.00019 -0.00001 0.00079 0.00059 -0.00040 -0.00060 -0.00016 -0.00093 -0.00035 -0.00112 0.00021 0.00104 0.00040 0.00124 0.00017 0.00087 0.00037 0.00107 -0.00030 -0.00093 -0.00049 -0.00112 0.00042 -0.00027 0.00117 0.00049 0.00016 0.00006 -0.00068 -0.00078 -0.00034 0.00032 -0.00104 -0.00038 -0.00008 0.00008 0.00056 0.00071 0.00010 -0.00059 0.00082 0.00014 -0.00077 -0.00009 -0.00067 0.00001 -0.00022 0.00043 -0.00088 -0.00024 0.00075 0.00010 0.00060 -0.00005 0.00231 -0.00044 -0.00031 0.00130 -0.00018 -0.00012 0.00005 -0.00018 0.00002 -0.00007 0.00029 -0.00010 0.00057 -0.00019 -0.00024 -0.00034 -0.00014 -0.00022 -0.00034 -0.00058 -0.00020 -0.00016 0.00005 0.00009 0.00005 -0.00043 0.00056 0.00001 -0.00060 -0.00048 -0.00033 -0.00030 0.00010 0.00008 0.00049 0.00064 -0.00106 -0.00033 0.00004 -0.00002 0.00058 0.00072 -0.00105 -0.00028 -0.00007 0.00035 0.00018 -0.00026 0.00007 -0.00088 0.00025 0.00063 0.00006 0.00017 -0.00022 -0.00123 0.00056 0.00068 0.00047 -0.00018 -0.00029 -0.00081 -0.00015 0.00095 0.00004 -0.00032 0.00027 -0.00089 -0.00093 0.00181 -0.00004 -0.00044 0.00047 -0.00053 0.00033 0.00020 -0.00109 0.00065 0.00044 -0.00064 -0.00001 0.00002 -0.00053 0.00070 -0.00048 -0.00103 0.00020 0.00068 0.00013 0.00136 -0.00179 -0.00157 -0.00152 -0.00131 -0.00213 -0.00191 0.00024 0.00003 0.00047 0.00027 -0.00002 -0.00022 -0.00003 -0.00061 -0.00025 -0.00083 0.00007 0.00075 0.00029 0.00098 0.00004 0.00058 0.00024 0.00078 -0.00014 -0.00067 -0.00034 -0.00087 0.00038 -0.00024 0.00095 0.00033 0.00015 0.00012 -0.00054 -0.00057 -0.00030 0.00029 -0.00083 -0.00024 -0.00010 -0.00001 0.00043 0.00053 0.00001 -0.00065 0.00067 0.00001 -0.00063 0.00004 -0.00060 0.00007 -0.00013 0.00052 -0.00073 -0.00008 0.00062 -0.00003 0.00053 -0.00013 3.45704 2.66066 1.86960 2.95808 2.87418 2.09074 2.09052 2.87288 2.09035 2.09019 2.67281 2.68511 2.68243 2.68174 2.66912 2.07029 2.66765 2.07182 2.65783 2.06960 2.66944 2.07210 2.67491 2.67001 2.07048 2.66001 2.67293 2.07003 2.07480 2.06672 1.93256 1.95265 1.89229 1.89193 1.92701 1.93009 1.86728 1.95558 1.89166 1.89112 1.92972 1.92630 1.86669 2.09929 2.10612 2.07717 2.09823 2.11286 2.07149 2.09979 2.11365 2.06973 2.10096 2.08795 2.09425 2.08575 2.10039 2.09703 2.10898 2.08341 2.09077 2.03518 2.14022 2.10777 2.10561 2.09490 2.08267 2.07240 2.07417 2.13660 2.10531 2.09757 2.08031 2.07507 2.10591 2.10220 2.05823 2.10809 2.11686 3.13514 -0.00314 3.13867 1.00460 -1.01512 1.00948 -1.12459 3.13887 -1.01171 3.13741 1.11769 1.54159 -1.56215 -2.63244 0.54701 -0.56924 2.61021 -1.54132 1.56239 0.57090 -2.60857 2.63271 -0.54677 -3.10066 0.04796 0.00370 -3.13087 3.10204 -0.04825 -0.00217 3.13073 3.10141 -0.04685 -0.00319 3.13173 -3.10196 0.04649 0.00232 -3.13242 -3.14074 -0.00240 -0.00600 3.13234 -0.00070 3.13641 -3.13357 0.00355 3.13905 0.00177 0.00412 -3.13316 0.00005 -3.13750 3.13476 -0.00279 3.13766 0.00055 -0.00048 -3.13759 0.00202 3.13914 -3.13512 0.00200 -3.13667 0.00131 0.00061 3.13858 -0.00151 -3.13947 3.13607 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000089 0.004475 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.883371e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 13 11 29 4 5 17 18 6 19 20 7 8 9 10 11 21 12 22 13 23 14 24 15 15 25 16 16 26 27 28 1.8282 1.4082 0.9895 1.5647 1.521 1.1064 1.1062 1.5204 1.1062 1.1061 1.4142 1.421 1.4192 1.4192 1.4126 1.0957 1.4117 1.0965 1.4066 1.0955 1.4127 1.0966 1.4155 1.4129 1.0956 1.4078 1.4142 1.0954 1.0983 1.0939 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 7 4 4 9 5 5 11 5 5 12 6 6 13 6 6 14 2 2 7 8 8 15 1 1 9 10 10 16 11 11 12 13 13 14 2 3 3 3 3 3 3 4 4 4 4 4 4 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 29 5 17 18 17 18 18 6 19 20 19 20 20 7 8 8 9 10 10 11 21 21 12 22 22 13 23 23 14 24 24 7 15 15 15 25 25 9 16 16 16 26 26 12 27 27 14 28 28 110.7468 111.8957 108.4142 108.3949 110.3814 110.5492 107.0482 112.0653 108.3815 108.3542 110.5316 110.3279 107.014 120.2968 120.6757 118.993 120.2094 121.0726 118.6836 120.3593 121.089 118.5503 120.3723 119.6213 120.0042 119.5755 120.3114 120.1118 120.8087 119.3807 119.8093 116.6536 122.6342 120.7121 120.6401 120.0471 119.3123 118.7906 118.8945 122.3145 120.6273 120.2066 119.1657 118.9228 120.6408 120.4357 117.99 120.7475 121.262 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 29 29 5 5 5 17 17 17 18 18 18 4 4 17 17 18 18 3 3 19 19 20 20 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 2 2 7 7 8 8 25 25 1 1 9 9 10 10 26 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 15 16 16 16 16 16 16 16 7 15 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 9 10 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 14 24 14 24 2 15 2 15 15 25 15 25 1 16 1 16 16 26 16 26 12 27 12 27 11 27 11 27 14 28 14 28 13 28 13 179.6671 -0.1789 179.8315 57.5901 -58.2021 57.866 -64.3753 179.8324 -58.0055 179.7531 63.9609 88.4289 -89.4143 -150.7405 31.4162 -32.4931 149.6637 -88.3245 89.5166 32.6834 -149.4756 150.8442 -31.3147 -177.6529 2.7828 0.2264 -179.3379 177.7298 -2.8076 -0.1412 179.3214 177.6955 -2.7176 -0.1966 179.3902 -177.721 2.7022 0.1523 -179.4246 -179.9733 -0.1241 -0.3981 179.4511 -0.0485 179.6964 -179.509 0.2358 179.8713 0.0844 0.2836 -179.5033 0.0086 -179.765 179.5836 -0.1899 179.7736 0.0688 -0.0663 -179.7711 0.152 179.8574 -179.5947 0.1107 -179.7103 0.0451 0.0764 179.8319 -0.1223 -179.8764 179.6536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,12,10,8,16,15,4,3,9,7,6,5,13,11,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s4;s4;s7;s8;s9;s10;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.622429 0.000000 5.849684 4.856184 0.000000 5.208573 5.514351 1.538424 0.000000 7.180060 3.626100 1.504650 2.500365 0.000000 3.995284 6.854100 2.501952 1.503471 3.830041 0.000000 8.308529 2.343621 2.513121 3.319204 1.398026 4.639506 0.000000 7.498385 4.141431 2.523524 3.336291 1.407366 4.655660 2.429593 0.000000 2.693595 7.971771 3.324453 2.518313 4.645345 1.403765 5.688585 5.159506 0.000000 4.497984 7.212770 3.341238 2.523276 4.658697 1.404597 5.158038 5.715148 2.427812 0.000000 9.535375 1.374981 3.790910 4.535584 2.405781 5.941224 1.403479 2.768337 6.929327 6.515887 0.000000 8.848697 3.678453 3.808069 4.555950 2.431688 5.958060 2.811242 1.395953 6.511148 6.962471 2.397188 0.000000 1.729858 9.201587 4.535390 3.789329 5.940760 2.407327 6.923458 6.510338 1.394636 2.768126 8.216113 7.877304 0.000000 3.988124 8.570097 4.561995 3.809279 5.962968 2.431928 6.511310 6.964094 2.806850 1.397541 7.884811 8.259145 2.397799 0.000000 9.805352 2.432470 4.328849 5.073522 2.824247 6.530690 2.461308 2.430474 7.312391 7.331169 1.401803 1.398111 8.663782 8.688692 0.000000 2.695317 9.495119 5.071031 4.322749 6.527541 2.819292 7.304763 7.323152 2.446572 2.428016 8.662816 8.678885 1.395735 1.398753 9.301293 0.000000 5.325066 5.691699 1.109951 2.181905 2.162919 2.735131 3.380197 2.680906 3.092505 3.738757 4.530020 4.051141 4.247974 4.747070 4.830808 4.974310 0.000000 6.147163 4.890700 1.110118 2.181586 2.162431 2.733988 2.674326 3.387466 3.719992 3.114199 4.047099 4.551583 4.711935 4.271149 4.839723 4.969056 1.761952 0.000000 5.215696 5.803167 2.180879 1.110259 2.730586 2.162448 3.714028 3.104626 2.681330 3.386008 4.708674 4.260368 4.045424 4.551618 4.966172 4.832273 2.551764 3.100619 0.000000 6.053895 5.018483 2.180369 1.110425 2.728759 2.162630 3.084013 3.730267 3.387126 2.682470 4.244460 4.737039 4.531639 4.054728 4.973059 4.828616 3.100483 2.551082 1.761489 0.000000 8.383425 2.539694 2.751540 3.421224 2.178884 4.546646 1.086690 3.428232 5.754766 4.764651 2.158109 3.897489 6.870320 6.087494 3.433372 7.042550 3.738246 2.514387 4.070379 2.984825 0.000000 6.842826 5.228098 2.726104 3.410194 2.164112 4.532086 3.412388 1.086814 4.736444 5.747893 3.855148 2.154096 6.061602 6.881787 3.411323 7.031982 2.481621 3.709577 2.986181 4.063169 4.329126 0.000000 2.839323 8.011331 3.404835 2.736790 4.530214 2.172275 5.733081 4.743381 1.088890 3.420648 6.852903 6.064794 2.162290 3.895666 7.026147 3.428419 2.972224 4.056860 2.501490 3.726531 5.999302 4.135584 0.000000 5.586781 6.590031 3.418519 2.728800 4.537906 2.163397 4.738157 5.751934 3.414453 1.088806 6.070449 6.884265 3.856924 2.155926 7.044096 3.411130 4.074266 2.998775 3.710784 2.484467 4.158240 5.985545 4.322467 0.000000 9.274013 4.576674 4.678486 5.360869 3.418039 6.715683 3.901844 2.156132 7.102659 7.819298 3.389400 1.090627 8.465669 9.076805 2.154002 9.379867 4.747985 5.494730 4.903398 5.627866 4.988115 2.478024 6.516086 7.827319 0.000000 4.851581 9.025746 5.368602 4.680509 6.722561 3.417943 7.105712 7.823210 3.896932 2.158484 8.476556 9.079446 3.389132 1.090090 9.393102 2.156676 5.639088 4.916503 5.495085 4.752578 6.540903 7.826575 4.985756 2.480526 9.949320 0.000000 10.840209 2.711849 5.412097 6.119902 3.907488 7.590763 3.442930 3.414217 8.363726 8.382297 2.172758 2.163344 9.724345 9.748743 1.083249 10.372647 5.893407 5.902241 5.959015 5.965945 4.324541 4.307712 8.042825 8.060453 2.488043 10.438198 0.000000 2.846722 10.542007 6.122346 5.411135 7.592885 3.907671 8.362521 8.378289 3.429767 3.418751 9.729860 9.743144 2.165883 2.169557 10.378075 1.088416 5.970594 5.967825 5.898591 5.897545 8.066395 8.051143 4.321771 4.314991 10.428230 2.497008 11.451643 0.000000 11.455343 0.987994 5.701544 6.355869 4.371416 7.741453 3.203714 4.640834 8.814929 8.158057 1.972811 3.894334 10.078445 9.525251 2.511899 10.424264 6.477664 5.809390 6.538904 5.876013 3.517588 5.713981 8.783248 7.551960 4.623670 9.997788 2.368936 11.479787 0.000000 1.2693181 0.1641723 0.1474881 -9.91219 -9.91199 -9.91164 -9.91062 -9.90682 -9.90526 -9.90436 -9.90310 -9.90121 -9.89674 -9.89471 -9.18371 -7.00891 -6.99567 -6.99509 -0.98206 -0.82743 -0.78658 -0.77453 -0.73015 -0.69713 -0.67787 -0.66983 -0.64834 -0.59252 -0.55977 -0.55196 -0.54736 -0.52404 -0.48084 -0.46816 -0.44905 -0.43982 -0.42468 -0.41693 -0.39766 -0.38860 -0.38653 -0.37635 -0.36887 -0.36200 -0.35845 -0.34426 -0.33518 -0.32627 -0.31978 -0.30562 -0.29611 -0.29316 -0.29088 -0.28403 -0.26762 -0.23326 -0.22269 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97427 1.01006 1.08576 0.92618 1.79594 1.79087 1.80226 0.22748 0.22779 0.22765 0.84126 0.77779 0.91411 0.79829 0.69359 0.96614 1.13226 0.85948 0.94612 0.88976 1.02254 1.14628 1.30503 0.22300 0.39165 0.51828 1.17425 0.81411 0.72267 0.70644 0.87116 0.93451 0.87600 0.08290 0.27841 0.12989 1.17425 0.81410 0.72234 0.70672 0.86784 0.93573 0.87904 0.07954 0.28635 0.13134 1.17440 0.81393 0.75973 0.36631 0.90773 0.92434 0.75730 -0.17791 -0.28212 0.18346 1.17440 0.81392 0.76047 0.36888 0.91020 0.92098 0.75831 -0.17503 -0.27367 0.18049 1.17428 0.81402 0.74604 0.54894 0.90126 0.94419 0.81063 0.13450 0.22392 0.25088 1.17432 0.81407 0.74738 0.54016 0.91930 0.92401 0.79994 0.13368 0.14627 0.25458 1.17432 0.81398 0.74855 0.52970 0.90213 0.94501 0.79484 0.02433 0.22955 0.23014 1.17435 0.81404 0.75095 0.53943 0.92360 0.92902 0.78199 0.12648 0.14722 0.24478 1.17444 0.81398 0.78031 0.28460 0.89899 0.83504 0.81118 -0.04677 -0.05396 0.18318 1.17440 0.81411 0.75717 0.49939 0.92129 0.93633 0.75938 -0.01549 0.10607 0.23059 1.17439 0.81394 0.75544 0.60514 0.89945 0.85667 0.83783 -0.00386 -0.05304 0.24368 1.17439 0.81412 0.75716 0.50603 0.92021 0.93891 0.75975 -0.01680 0.11698 0.23282 1.17427 0.81415 0.74323 0.53511 0.92854 0.90480 0.82663 0.17516 0.06704 0.27405 1.17434 0.81408 0.75153 0.51933 0.94414 0.90032 0.79017 0.16576 -0.03992 0.22685 0.51218 0.25823 0.51212 0.25907 0.51182 0.25752 0.51158 0.25630 0.51490 0.22042 0.52009 0.24046 0.51514 0.22153 0.51895 0.23734 0.51889 0.25638 0.51819 0.24979 0.51880 0.25204 0.51457 0.22875 0.48478 0.16099 2.5654 -0.4508 0.4234 2.6388 -88.5612 -96.8064 -105.8438 10.4200 4.9952 1.1343 8.5093 0.2641 -8.7734 10.4200 4.9952 1.1343 276.0419 -35.3166 1.4292 26.1008 -49.4435 15.8284 32.1838 -13.7730 1.3862 -4.1061 -6514.9238 -1049.6589 -195.7695 323.4373 169.3572 272.4288 8.9185 -26.7060 -0.3391 -1462.2962 -1395.5413 -227.6002 11.9550 6.2739 40.4345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,12,10,8,16,15,4,3,9,7,6,5,13,11,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s4;s4;s7;s8;s9;s10;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.850203 0.000000 5.989647 4.945037 0.000000 5.334745 5.618033 1.564659 0.000000 7.331341 3.709060 1.521050 2.556714 0.000000 4.119585 6.977422 2.558697 1.520357 3.906481 0.000000 8.485044 2.400627 2.546378 3.382693 1.414234 4.727116 0.000000 7.647104 4.223731 2.556957 3.401608 1.420951 4.742238 2.442793 0.000000 2.792457 8.110687 3.386406 2.548894 4.726926 1.419179 5.782986 5.253796 0.000000 4.622868 7.350763 3.408777 2.559876 4.750990 1.419217 5.267355 5.816632 2.441659 0.000000 9.727039 1.408195 3.846194 4.610221 2.452499 6.037316 1.412564 2.817019 7.039769 6.627623 0.000000 9.007604 3.746705 3.853783 4.625058 2.457772 6.049691 2.820298 1.411735 6.613593 7.071229 2.436012 0.000000 1.828166 9.353626 4.604616 3.836721 6.029543 2.441989 7.030842 6.609403 1.406640 2.794729 8.337979 7.987030 0.000000 4.104879 8.719777 4.634904 3.859477 6.060519 2.462454 6.629172 7.072076 2.824116 1.412710 8.007324 8.376876 2.418805 0.000000 9.971967 2.477178 4.370728 5.134744 2.850268 6.614392 2.457894 2.454025 7.409534 7.432627 1.415475 1.412864 8.771025 8.800850 0.000000 2.794909 9.653818 5.147321 4.379809 6.626060 2.860039 7.424324 7.431937 2.465342 2.455839 8.792264 8.798797 1.407847 1.414157 9.417948 0.000000 5.438123 5.788946 1.106434 2.183133 2.170257 2.773186 3.411755 2.707343 3.137193 3.787851 4.592549 4.098193 4.297478 4.801775 4.879330 5.030614 0.000000 6.289396 4.971070 1.106231 2.182730 2.172231 2.773903 2.703593 3.419237 3.769761 3.166888 4.094734 4.597661 4.773276 4.332055 4.880217 5.035970 1.779219 0.000000 5.325929 5.899115 2.182498 1.106154 2.767591 2.171341 3.759500 3.153747 2.704726 3.419640 4.773537 4.315345 4.087922 4.601312 5.015879 4.887604 2.524259 3.086543 0.000000 6.188299 5.103936 2.182114 1.106121 2.771988 2.168734 3.135115 3.785471 3.414589 2.711732 4.301613 4.796227 4.581017 4.104122 5.021552 4.888223 3.086620 2.520595 1.778513 0.000000 8.562223 2.584978 2.773367 3.477725 2.191126 4.627421 1.095730 3.446728 5.841872 4.868862 2.162275 3.915645 6.972697 6.200459 3.438165 7.157245 3.759981 2.525792 4.113678 3.030792 0.000000 6.983118 5.320050 2.762362 3.483960 2.182090 4.625933 3.436660 1.096472 4.837447 5.852861 3.913460 2.177929 6.162676 6.991610 3.445384 7.141506 2.503784 3.743747 3.047941 4.129304 4.357331 0.000000 2.911236 8.150338 3.466583 2.762212 4.609559 2.187115 5.822345 4.836726 1.095489 3.440812 6.963321 6.165852 2.173682 3.919462 7.122504 3.450560 3.021424 4.109854 2.513711 3.749688 6.081494 4.238650 0.000000 5.719426 6.726958 3.490054 2.764238 4.636586 2.178020 4.854883 5.857824 3.435617 1.096593 6.182908 6.996375 3.891293 2.176808 7.147917 3.446016 4.130467 3.057126 3.743964 2.507655 4.272764 6.094391 4.349540 0.000000 9.434916 4.640797 4.732780 5.438034 3.450151 6.815850 3.915909 2.177687 7.215444 7.935289 3.428083 1.095624 8.584695 9.202354 2.170773 9.508265 4.805240 5.549857 4.968790 5.695840 5.011203 2.508636 6.628772 7.945220 0.000000 4.964897 9.183286 5.447990 4.738267 6.828341 3.453956 7.234506 7.938741 3.919517 2.180097 8.607230 9.205580 3.412336 1.095410 9.514361 2.170164 5.700939 4.985297 5.553286 4.811307 6.666269 7.942373 5.014838 2.508971 10.082374 0.000000 11.017773 2.745202 5.468939 6.192798 3.948516 7.685881 3.454655 3.449828 8.472976 8.495760 2.189586 2.185042 9.844314 9.873799 1.098250 10.502491 5.958236 5.958937 6.020772 6.026512 4.343034 4.352771 8.150791 8.175629 2.505606 10.572704 0.000000 2.925995 10.705804 6.201201 5.473607 7.693534 3.953901 8.486322 8.488590 3.453353 3.453115 9.863615 9.865579 2.180236 2.191372 10.498500 1.093919 6.029464 6.039327 5.960034 5.964956 8.186297 8.160702 4.347337 4.357006 10.558930 2.515775 11.585575 0.000000 11.663730 0.989516 5.775120 6.444027 4.434258 7.851002 3.241912 4.697932 8.938059 8.287456 1.987302 3.935843 10.216045 9.667557 2.536108 10.572437 6.558883 5.880898 6.616735 5.950564 3.557513 5.780135 8.903678 7.683381 4.659242 10.151327 2.381160 11.633725 0.000000 1.2174760 0.1586033 0.1424107 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6876 LenP2D= 22563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.40D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.35470408150 -1075.44056936938 -0.085865287877 -1075.62743041861 -0.186861049231 -1075.63170825103 -0.004277832421 -1075.65482219251 -0.023113941481 -1075.65546659104 -0.000644398528 -1075.65548869230 -0.000022101262 -1075.65550046346 -0.000011771163 -1075.65550212651 -0.000001663047 -1075.65550206158 0.000000064926 -1075.65550227477 -0.000000213186 -1075.65550239731 -0.000000122542 -1075.65550240223 -0.000000004919 -1075.65550240235 -0.000000000116 -1075.65550240242 -0.000000000077 -1075.65550240241 0.000000000010 -1075.65550240 16 1.071948736071e+03 -4.620674087840e+03 1.425465429399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00928951e+00 -1.77351116e-01 1.66561224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027912003 0.035824294 -0.002708107 0.016781780 -0.021009397 0.001579557 0.000287793 0.000494985 -0.010030648 0.000198377 -0.000331612 0.010339357 -0.007479396 0.000328021 -0.007785790 0.006398370 0.000035551 0.007577260 0.002372728 0.005286580 0.001376737 -0.003202507 0.003690266 0.000380742 0.002507100 -0.000714713 -0.000147820 0.003071204 -0.004677912 -0.000485271 -0.002654258 -0.002124798 0.000289196 0.004557791 0.011885104 0.002655967 0.012628440 -0.016099574 0.000451680 -0.003587749 -0.010058872 -0.002223211 -0.002877266 0.000305823 -0.000673361 -0.005694763 -0.004062508 -0.001306413 0.000070611 -0.000133397 0.003312935 -0.000093371 -0.000107062 0.003365152 -0.000019813 0.000057479 -0.003399838 -0.000438840 0.000462637 -0.003549306 -0.000861846 -0.004794795 -0.001280840 -0.004144227 0.004676160 -0.001168889 0.001159795 0.003746260 0.001219529 0.003536552 -0.003535708 0.001131326 0.001430595 0.003435168 0.000419745 -0.001911943 -0.003267059 -0.000499715 0.009291320 0.000396690 0.001729329 -0.003789530 0.000286370 -0.000589224 0.000375058 0.000006019 0.000019922 0.035824294 0.007097928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.66483342786 -1075.66489442869 -0.000061000830 -1075.66488587872 0.000008549969 -1075.66490016168 -0.000014282959 -1075.66490033888 -0.000000177197 -1075.66490040280 -0.000000063919 -1075.66490040438 -0.000000001578 -1075.66490040469 -0.000000000312 -1075.66490040474 -0.000000000050 -1075.66490040476 -0.000000000017 -1075.66490040 10 1.071159837433e+03 -4.586517328299e+03 1.408829546769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.10768 -0.05418 -0.10619 -0.37284 -0.13637 -0.17816 0.02984 -0.17684 -0.08606 -0.01830 -0.07551 -0.02544 -0.02976 0.15462 0.20613 -0.36151 -0.02829 -0.08269 -0.07737 -0.05038 -0.09951 -0.23332 0.04644 0.05805 -0.04399 -0.20134 -0.06969 -0.28784 0.07795 -0.14340 -0.14612 0.21386 0.15885 0.19287 0.05835 0.06410 0.09102 0.13544 -0.06126 0.01197 -0.04295 -0.07262 0.01524 0.03199 0.00933 -0.03424 0.03487 -0.48597 -0.37313 0.14153 0.68436 -0.40379 0.23206 -0.48465 -0.32950 -1.36939 -0.21206 0.12426 0.17714 -0.23233 -0.75521 -0.66629 0.39523 -0.03803 -0.54828 0.26540 0.05540 -0.28347 -0.36957 -0.02512 0.30808 0.26563 -0.09002 0.05995 -0.05749 -0.20352 -0.20123 -0.20978 -0.42014 0.00714 0.07223 0.03491 0.34937 0.00089 0.00135 0.00050 -0.00234 -0.00558 0.00580 0.02124 0.04558 -0.01243 0.01070 0.00929 0.00099 -0.02053 0.00661 0.02406 -0.05625 0.00385 0.01408 -0.00752 -0.00054 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97456 1.01043 1.08695 0.92955 1.79540 1.78979 1.80240 0.22793 0.22834 0.22792 0.82916 0.75799 0.91255 0.82581 0.72202 0.98259 1.13231 0.85944 0.94864 0.90001 1.01657 1.13048 1.30585 0.22751 0.39818 0.52191 1.17428 0.81412 0.72265 0.70937 0.86067 0.93687 0.87062 0.08401 0.27309 0.13261 1.17428 0.81412 0.72242 0.70903 0.85653 0.93836 0.87448 0.07973 0.28175 0.13413 1.17443 0.81397 0.75856 0.38747 0.89865 0.91471 0.75628 -0.16817 -0.27927 0.18689 1.17444 0.81396 0.75955 0.39093 0.90135 0.91097 0.75628 -0.16008 -0.26998 0.18615 1.17432 0.81404 0.74581 0.56262 0.89544 0.93818 0.80411 0.12361 0.21552 0.25400 1.17436 0.81409 0.74755 0.55609 0.91178 0.91878 0.79129 0.12953 0.13938 0.25535 1.17436 0.81400 0.74952 0.54566 0.89467 0.94130 0.78849 0.01659 0.22179 0.23291 1.17438 0.81406 0.75105 0.55429 0.91594 0.92395 0.77491 0.12068 0.14167 0.24529 1.17448 0.81402 0.77695 0.31206 0.88940 0.82350 0.80935 -0.04024 -0.04923 0.18714 1.17442 0.81414 0.75684 0.51178 0.91142 0.93040 0.75908 -0.00652 0.10598 0.23286 1.17452 0.81395 0.75172 0.64277 0.87570 0.82228 0.82944 -0.01363 -0.04964 0.23951 1.17442 0.81415 0.75702 0.51729 0.91057 0.93202 0.75960 -0.01045 0.11694 0.23531 1.17432 0.81417 0.74342 0.54874 0.92050 0.89702 0.81747 0.16883 0.05199 0.27409 1.17438 0.81411 0.75261 0.53529 0.94144 0.89151 0.78408 0.16373 -0.04272 0.22954 0.51309 0.26097 0.51313 0.26159 0.51288 0.25920 0.51272 0.25824 0.51154 0.23360 0.51575 0.25035 0.51179 0.22896 0.51526 0.24604 0.51597 0.26041 0.51508 0.25431 0.51299 0.26688 0.51140 0.23221 0.48487 0.16118 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.071241 -0.440902 -0.578291 -0.584819 0.556471 0.536420 -0.527636 -0.438192 -0.379284 -0.416224 0.302559 -0.190414 -0.086633 -0.206872 -0.410559 -0.243968 0.225942 0.225282 0.227918 0.229038 0.254859 0.233905 0.259249 0.238696 0.223625 0.230612 0.220125 0.256385 0.353951 0.00000 1.05770008e+00 -2.29900792e-01 1.77681092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6884 -0.5843 0.4516 2.7880 -90.5105 -97.1498 -106.4809 12.6710 5.3445 1.2349 7.5365 0.8973 -8.4339 12.6710 5.3445 1.2349 288.0958 -37.7050 1.5751 27.4570 -54.1245 16.9600 33.7074 -14.6997 1.4212 -4.5852 -6811.4422 -1092.4037 -201.8034 401.2975 194.5905 304.5916 10.9038 -24.2829 1.7410 -1527.5452 -1449.4410 -236.3352 14.5605 7.0930 46.7622 0 -1075.6649004 4.727E-9 1.929E-4 5.6032365,0.6671281,-6.2703646,9.4205554,3.9735204,0.9180845 C01 [X(C14H13Cl1O1)] 1.0577001 -0.2299008 0.1776811 @ -0.000191327 0.000240774 0.000001932 -0.000080269 0.000293718 -0.000012901 0.000272926 0.000070298 -0.000123675 -0.000292621 -0.000141341 0.000134873 0.000075536 0.000218811 0.000085236 0.000051561 -0.000266268 -0.000070273 0.000022435 -0.000598561 -0.000087778 -0.000055586 0.000061269 -0.000070148 -0.000111353 0.000700357 0.000087823 -0.000007826 0.000055881 0.000043720 -0.000006437 0.000058192 0.000052849 -0.000108907 -0.000046686 -0.000014387 0.000513054 -0.000747045 0.000006387 0.000191366 -0.000122980 0.000016193 0.000454438 -0.000030015 0.000050612 -0.000543392 0.000363322 -0.000039948 -0.000039172 -0.000093259 -0.000073234 -0.000087407 0.000059882 -0.000114274 0.000084687 -0.000057017 0.000099540 0.000065785 0.000095287 0.000083676 0.000017410 0.000128040 0.000050876 0.000062824 -0.000050016 0.000052632 -0.000049935 -0.000176703 -0.000057753 -0.000036781 0.000045301 -0.000042040 -0.000036517 0.000035690 -0.000006091 0.000064981 -0.000028659 0.000015548 -0.000215108 -0.000028487 -0.000047873 0.000151746 0.000008029 0.000035210 -0.000166111 -0.000047814 -0.000056732 219.60219999999993 AuxInfo=1/0/N:14,12,10,8,16,15,4,3,9,7,6,5,13,11,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s4;s4;s7;s8;s9;s10;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000223555 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:14,12,10,8,16,15,4,3,9,7,6,5,13,11,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s4;s4;s7;s8;s9;s10;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2523.inp" -scrdir="/scratch/" chk=000223555-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 000223555 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000760 0.000195 0.078358 0.023247 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.902517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.8630506395 194 448 194 61 61 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,12,10,8,16,15,4,3,9,7,6,5,13,11,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s4;s4;s7;s8;s9;s10;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.850203 0.000000 5.989648 4.945037 0.000000 5.334745 5.618033 1.564659 0.000000 7.331341 3.709060 1.521049 2.556714 0.000000 4.119585 6.977423 2.558697 1.520357 3.906482 0.000000 8.485044 2.400627 2.546378 3.382693 1.414234 4.727116 0.000000 7.647104 4.223731 2.556957 3.401609 1.420952 4.742238 2.442793 0.000000 2.792457 8.110687 3.386407 2.548894 4.726927 1.419180 5.782986 5.253796 0.000000 4.622868 7.350763 3.408777 2.559875 4.750990 1.419217 5.267354 5.816632 2.441659 0.000000 9.727039 1.408194 3.846193 4.610221 2.452498 6.037316 1.412565 2.817019 7.039769 6.627622 0.000000 9.007604 3.746705 3.853783 4.625059 2.457772 6.049692 2.820298 1.411735 6.613594 7.071228 2.436012 0.000000 1.828166 9.353627 4.604617 3.836721 6.029544 2.441989 7.030842 6.609404 1.406641 2.794729 8.337979 7.987031 0.000000 4.104879 8.719777 4.634904 3.859477 6.060519 2.462454 6.629172 7.072077 2.824116 1.412710 8.007324 8.376876 2.418805 0.000000 9.971967 2.477178 4.370727 5.134744 2.850268 6.614392 2.457894 2.454025 7.409534 7.432626 1.415475 1.412864 8.771025 8.800849 0.000000 2.794909 9.653817 5.147321 4.379808 6.626060 2.860038 7.424324 7.431937 2.465342 2.455839 8.792264 8.798796 1.407847 1.414156 9.417947 0.000000 5.438123 5.788946 1.106434 2.183133 2.170257 2.773186 3.411755 2.707343 3.137193 3.787850 4.592549 4.098194 4.297478 4.801775 4.879330 5.030613 0.000000 6.289396 4.971070 1.106231 2.182730 2.172230 2.773904 2.703592 3.419237 3.769761 3.166888 4.094734 4.597661 4.773276 4.332055 4.880216 5.035971 1.779219 0.000000 5.325929 5.899116 2.182498 1.106154 2.767592 2.171341 3.759500 3.153748 2.704726 3.419640 4.773537 4.315345 4.087922 4.601311 5.015879 4.887603 2.524260 3.086544 0.000000 6.188299 5.103936 2.182114 1.106120 2.771988 2.168735 3.135114 3.785471 3.414589 2.711732 4.301613 4.796227 4.581017 4.104123 5.021552 4.888223 3.086619 2.520595 1.778513 0.000000 8.562223 2.584978 2.773367 3.477725 2.191126 4.627421 1.095730 3.446728 5.841872 4.868862 2.162275 3.915646 6.972698 6.200459 3.438165 7.157245 3.759981 2.525791 4.113679 3.030792 0.000000 6.983117 5.320050 2.762361 3.483960 2.182090 4.625934 3.436661 1.096472 4.837446 5.852860 3.913460 2.177929 6.162676 6.991610 3.445385 7.141505 2.503784 3.743747 3.047941 4.129304 4.357332 0.000000 2.911236 8.150338 3.466583 2.762211 4.609559 2.187115 5.822345 4.836726 1.095489 3.440812 6.963320 6.165852 2.173683 3.919462 7.122503 3.450560 3.021424 4.109854 2.513710 3.749688 6.081494 4.238649 0.000000 5.719427 6.726958 3.490055 2.764237 4.636586 2.178020 4.854882 5.857825 3.435618 1.096594 6.182907 6.996375 3.891294 2.176809 7.147916 3.446016 4.130467 3.057126 3.743963 2.507654 4.272763 6.094391 4.349540 0.000000 9.434917 4.640797 4.732779 5.438034 3.450151 6.815850 3.915909 2.177687 7.215444 7.935289 3.428083 1.095624 8.584696 9.202354 2.170773 9.508265 4.805241 5.549856 4.968791 5.695840 5.011203 2.508637 6.628772 7.945220 0.000000 4.964897 9.183286 5.447990 4.738267 6.828341 3.453956 7.234506 7.938742 3.919518 2.180098 8.607230 9.205581 3.412337 1.095410 9.514361 2.170165 5.700939 4.985298 5.553286 4.811308 6.666269 7.942373 5.014839 2.508972 10.082374 0.000000 11.017774 2.745202 5.468938 6.192798 3.948516 7.685881 3.454655 3.449828 8.472976 8.495759 2.189586 2.185042 9.844314 9.873800 1.098251 10.502491 5.958236 5.958936 6.020773 6.026512 4.343034 4.352772 8.150791 8.175629 2.505606 10.572704 0.000000 2.925995 10.705804 6.201202 5.473607 7.693534 3.953901 8.486322 8.488590 3.453353 3.453115 9.863614 9.865579 2.180236 2.191371 10.498499 1.093919 6.029463 6.039327 5.960033 5.964956 8.186296 8.160702 4.347337 4.357006 10.558930 2.515775 11.585574 0.000000 11.663730 0.989515 5.775120 6.444027 4.434258 7.851003 3.241912 4.697932 8.938059 8.287455 1.987302 3.935843 10.216045 9.667557 2.536109 10.572436 6.558882 5.880898 6.616736 5.950564 3.557512 5.780135 8.903677 7.683381 4.659242 10.151327 2.381160 11.633725 0.000000 C14H13ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,12,10,8,16,15,4,3,9,7,6,5,13,11,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s2s7;s8;s1s9;s10;s11s12;s13s14;s3;s3;s4;s4;s7;s8;s9;s10;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2174761 0.1586033 0.1424107 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= 8001 NPrTT= 40277 LenC2= 6876 LenP2D= 22563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.40D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.38973435407 -1075.46385976086 -0.074125406784 -1075.63835329643 -0.174493535575 -1075.64064302156 -0.002289725125 -1075.66408311472 -0.023440093163 -1075.66495200286 -0.000868888142 -1075.66497884893 -0.000026846065 -1075.66499234801 -0.000013499080 -1075.66487565967 0.000116688338 -1075.66487542892 0.000000230747 -1075.66487580829 -0.000000379371 -1075.66487588233 -0.000000074039 -1075.66487588879 -0.000000006458 -1075.66487588901 -0.000000000224 -1075.66487588907 -0.000000000053 -1075.66487588906 0.000000000007 -1075.66487589 16 1.071159831329e+03 -4.586517245322e+03 1.408829487465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 4.01D+02 8.49D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 8.26D+01 1.17D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 4.32D-01 1.25D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 2.24D-04 1.47D-03. 62 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 4.15D-08 1.72D-05. 9 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 4.04D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.43D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.442 -7.747 171.837 -17.245 -5.828 76.877 386.177 -31.414 366.308 -43.681 -17.184 120.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1516.400S Sun Dec 3 10:41:03 2017 -100.70036 -18.79500 -9.97082 -9.96763 -9.92735 -9.91990 -9.91953 -9.91934 -9.91828 -9.91325 -9.91289 -9.91139 -9.90828 -9.90628 -9.90333 -9.90211 -9.17941 -7.00509 -6.99149 -6.99115 -0.97198 -0.80926 -0.78163 -0.76381 -0.72664 -0.69528 -0.67654 -0.67111 -0.64852 -0.59154 -0.55666 -0.55120 -0.54658 -0.52451 -0.47873 -0.46717 -0.44819 -0.43816 -0.42240 -0.41526 -0.39758 -0.38736 -0.38399 -0.37296 -0.37186 -0.35942 -0.35303 -0.33755 -0.33668 -0.32714 -0.32075 -0.30738 -0.30122 -0.29321 -0.28882 -0.28285 -0.26647 -0.23465 -0.22423 -0.21851 -0.19940 -0.05161 -0.04731 -0.03877 -0.02833 -0.01334 0.03020 0.07814 0.07947 0.08768 0.09767 0.10633 0.11235 0.12211 0.12843 0.13114 0.14450 0.14588 0.15334 0.15566 0.16589 0.17055 0.17585 0.18287 0.20162 0.20621 0.22281 0.23080 0.24429 0.24590 0.25633 0.26750 0.27913 0.28094 0.29006 0.30335 0.30493 0.31718 0.32553 0.32791 0.33598 0.34005 0.34739 0.34866 0.35545 0.36595 0.37306 0.38003 0.38481 0.38717 0.38889 0.39856 0.40682 0.41009 0.41369 0.42284 0.42738 0.43636 0.44784 0.45969 0.46870 0.47337 0.49592 0.49906 0.51115 0.52732 0.54743 0.56012 0.56751 0.60083 0.61253 0.61711 0.62183 0.63451 0.64897 0.65668 0.66429 0.69216 0.70728 0.70905 0.72897 0.73970 0.76155 0.77636 0.80441 0.81078 0.85620 0.88814 0.91079 0.91256 0.92500 0.93671 0.94980 0.98188 0.99942 1.00985 1.02554 1.04283 1.06051 1.06833 1.09653 1.13114 1.14153 1.15460 1.22152 1.22482 1.25686 1.29280 1.30617 1.32981 1.38897 1.43662 1.49401 1.71522 5.87792 5.90931 5.91282 8.80955 22.26253 22.34172 22.51244 22.52613 22.54168 22.55627 22.62440 22.64337 22.67169 22.67298 22.68303 22.69204 22.76801 22.77736 41.51593 217.71113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.071290 -0.440913 -0.578322 -0.584856 0.556436 0.536376 -0.527584 -0.438185 -0.379250 -0.416211 0.302585 -0.190416 -0.086534 -0.206867 -0.410563 -0.244004 0.225960 0.225292 0.227930 0.229057 0.254854 0.233891 0.259250 0.238680 0.223619 0.230606 0.220118 0.256386 0.353956 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 Cl O C C C C C C C C C C C C C C -0.071290 -0.086958 -0.127069 -0.127869 0.556436 0.536376 -0.272729 -0.204295 -0.120000 -0.177531 0.302585 0.033203 -0.086534 0.023739 -0.190445 0.012381 0.00000 -1.07293540e+00 1.53760609e-01 1.68699621e-01 2.36441578e+02 -7.74726354e+00 1.71837220e+02 -1.72445304e+01 -5.82777682e+00 7.68765664e+01 -12.7289 -3.3263 -0.0012 -0.0012 0.0006 6.3661 9.9739 25.7362 32.9493 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2144 25.7100 32.9058 53.5289 103.8644 178.3262 205.9400 222.2773 238.8903 286.6941 288.3826 366.6413 370.0797 392.9855 428.4267 435.9576 453.1350 511.1263 522.2951 527.6629 590.0859 628.2580 670.2541 695.8332 697.0975 741.7990 780.5688 786.3085 791.3461 849.5327 874.8047 890.4097 892.1098 905.3179 930.8519 961.7079 977.3181 984.1352 984.8602 996.9324 1005.0310 1072.4070 1079.8268 1095.0282 1138.6285 1140.6026 1172.9859 1176.9380 1181.2979 1214.6932 1260.9435 1266.3357 1276.1412 1296.2935 1310.4879 1324.4858 1377.4774 1393.1365 1422.0064 1464.5408 1467.9150 1473.9410 1479.1031 1488.2185 1576.6413 1594.3380 1607.0505 1628.2482 2990.4826 2999.5434 3040.1119 3067.0030 3112.7711 3126.3622 3126.8156 3144.5780 3145.0768 3149.3541 3155.2743 3172.8245 3579.7635 6.1721 5.8266 3.6036 4.4624 5.4231 5.5172 4.0375 4.4198 4.5519 3.1113 3.6339 1.1139 3.8704 5.8769 3.0334 3.0571 3.0666 6.5385 5.0685 5.7210 4.5471 5.2289 5.7476 2.7184 2.0377 3.4679 1.6055 1.3686 1.3450 2.4792 1.5867 1.8289 1.4835 1.3896 2.7607 1.3300 1.3537 5.5743 6.1926 2.0978 3.3023 2.1389 1.6383 1.5252 1.4349 1.1246 1.2129 1.0880 1.3426 2.3274 1.6667 1.2632 2.0809 1.2944 1.2748 1.3975 8.0828 6.8709 2.5745 2.4326 2.5801 1.2346 2.2575 1.1051 6.4467 6.4632 6.8421 6.3456 1.0591 1.0596 1.1016 1.1051 1.0881 1.0877 1.0899 1.0921 1.0924 1.0931 1.0987 1.0978 1.0660 0.0003 0.0023 0.0023 0.0075 0.0345 0.1034 0.1009 0.1287 0.1531 0.1507 0.1781 0.0882 0.3123 0.5348 0.3280 0.3423 0.3710 1.0064 0.8146 0.9385 0.9329 1.2160 1.5213 0.7755 0.5834 1.1243 0.5764 0.4985 0.4963 1.0542 0.7154 0.8543 0.6956 0.6711 1.4094 0.7248 0.7618 3.1809 3.5389 1.2284 1.9653 1.4493 1.1255 1.0775 1.0961 0.8620 0.9832 0.8879 1.1039 2.0232 1.5614 1.1935 1.9967 1.2815 1.2899 1.4445 9.0361 7.8568 3.0672 3.0742 3.2756 1.5803 2.9099 1.4421 9.4418 9.6797 10.4112 9.9121 5.5803 5.6172 5.9986 6.1248 6.2118 6.2640 6.2785 6.3627 6.3663 6.3879 6.4448 6.5111 8.0483 0.7017 0.3545 0.1069 0.8366 0.2801 0.0465 0.6696 0.5868 0.6653 5.8364 7.1725 141.4809 8.1046 1.2598 7.4761 3.9594 9.6324 0.8752 3.9898 1.9655 0.5129 0.3330 18.1827 8.9850 63.0304 0.5583 50.2166 9.3459 40.7423 30.6930 13.2999 25.1004 30.7809 2.9871 34.0760 0.4921 0.5416 1.3512 3.4827 4.1192 1.4694 21.0822 20.7510 0.4136 140.0647 4.4099 12.5290 0.6380 30.6824 12.3736 24.5674 1.1159 26.7499 0.3279 14.6408 0.1848 0.9377 12.3756 19.2369 30.4156 22.7757 7.3944 28.8352 13.2230 53.0786 61.7792 46.3841 72.6503 1.0202 54.3996 0.1275 25.0626 9.9853 6.6224 20.4232 8.9995 8.2654 10.9970 16.5264 7.6268 35.3111 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.01 0.18 0.04 0.02 0.30 -0.02 0.02 -0.05 -0.01 -0.01 -0.05 -0.01 0.01 -0.05 -0.01 -0.01 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