Gaussian 09 GINC-KIMIK2035 CBGUSER 000292523 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.42139999999995 0 1 AuxInfo=1/0/N:9,12,7,11,8,10,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:19ClClClOO1O1CC3CCC3CHHHHHHH/rB:;;;;;s4;s5s7;s7;s1s2s3s8;s4s6;s11;s7;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31250.inp" -scrdir="/scratch/" chk=000292523.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 000292523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 7 7 8 9 9 9 11 12 12 12 10 10 10 7 11 8 11 8 9 13 10 14 15 16 12 17 18 19 1.7447 1.7414 1.7604 1.4542 1.3919 1.1937 1.2058 1.5391 1.5149 1.1177 1.5587 1.0999 1.0985 1.1016 1.4835 1.1035 1.1036 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 8 8 9 5 5 7 7 7 7 14 14 15 1 1 1 2 2 3 4 4 6 11 11 11 17 17 18 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 8 9 13 9 13 13 7 10 10 14 15 16 15 16 16 2 3 8 3 8 8 6 12 12 17 18 19 18 19 19 117.6487 106.6963 105.1742 108.6126 110.4497 112.3488 113.0845 126.465 120.1 113.4346 110.8207 111.7557 111.5995 107.842 106.4375 108.1553 109.8715 109.2094 108.8556 108.8855 110.8816 109.1124 120.7861 108.3853 130.8286 110.6848 112.5921 110.9603 107.4021 107.0774 107.8883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 4 4 9 9 13 13 4 4 4 8 8 8 13 13 13 5 5 5 7 7 7 4 4 4 6 6 6 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 8 9 13 6 12 5 10 5 10 5 10 14 15 16 14 15 16 14 15 16 1 2 3 1 2 3 17 18 19 17 18 19 85.7361 -156.9228 -35.5898 0.2592 -179.6662 44.6166 -135.1289 -69.1805 111.0739 163.5369 -16.2087 60.9203 -178.7684 -57.5148 175.681 -64.0077 57.2459 -57.444 62.8673 -175.8791 -113.4127 7.5661 127.4893 66.3507 -172.6704 -52.7472 118.5695 -1.6528 -122.6944 -61.3457 178.4319 57.3903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 4851 NPrTT= 23275 LenC2= 4353 LenP2D= 13898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.39D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00542 0.00603 0.00891 0.00978 0.02186 0.03365 0.03903 0.04780 0.05799 0.05850 0.05940 0.07424 0.07594 0.07736 0.08595 0.11902 0.14823 0.15190 0.15486 0.15728 0.16015 0.16143 0.16330 0.16462 0.18403 0.18875 0.22873 0.24820 0.25115 0.25388 0.25750 0.26380 0.26808 0.28474 0.29758 0.30758 0.32210 0.33033 0.33308 0.33320 0.33456 0.33570 0.33718 0.34069 0.34391 0.36937 0.39987 0.47556 0.95419 1.04253 RFO step: Lambda=-5.81803398D-07. 1 2 3 0.00305217 0.00000738 0.00000000 0.00000702 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.52631 3.46499 3.55902 2.83572 2.66871 2.35029 2.35981 2.91439 2.89301 2.08516 2.94839 2.08310 2.08770 2.08265 2.85446 2.08795 2.07687 2.08345 2.02122 1.79205 1.91850 1.88867 1.95317 1.95626 1.94778 2.14069 2.10882 2.03349 1.91122 1.92575 1.92520 1.88975 1.91552 1.89600 1.91628 1.90186 1.91821 1.91274 1.96490 1.84797 2.14319 1.92602 2.21393 1.90310 1.94374 1.91137 1.90448 1.87407 1.92561 2.58604 -1.61619 0.51492 0.02072 -3.11176 1.32230 -1.83972 -0.73429 2.38688 -2.93785 0.18332 1.09033 -3.11447 -1.01952 3.06975 -1.13505 0.95990 -1.00526 1.07312 -3.11512 -2.24838 -0.10638 1.98326 0.91324 3.05524 -1.13831 1.91691 -0.18566 -2.32032 -1.21511 2.96550 0.83085 0.00002 -0.00005 0.00026 0.00007 0.00004 0.00003 0.00014 0.00000 0.00016 -0.00003 0.00014 -0.00001 0.00004 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00011 -0.00004 -0.00006 0.00005 -0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00005 0.00004 0.00000 0.00006 -0.00001 -0.00014 0.00003 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00137 0.00007 0.00128 0.00024 -0.00011 0.00006 0.00010 -0.00016 -0.00001 -0.00010 0.00009 -0.00001 0.00007 0.00000 0.00009 0.00000 -0.00001 -0.00001 -0.00011 -0.00058 0.00054 -0.00003 0.00008 0.00013 -0.00015 -0.00015 -0.00003 0.00018 0.00006 -0.00005 0.00007 -0.00017 0.00008 0.00000 0.00028 0.00012 0.00050 -0.00024 0.00002 -0.00071 -0.00007 0.00024 -0.00017 0.00001 -0.00004 -0.00006 0.00001 0.00001 0.00008 0.00028 0.00031 0.00043 0.00023 -0.00077 0.00141 0.00140 0.00107 0.00106 0.00111 0.00109 -0.00009 -0.00029 -0.00028 -0.00042 -0.00063 -0.00061 -0.00031 -0.00051 -0.00049 -0.00102 -0.00028 -0.00102 -0.00101 -0.00026 -0.00100 -0.00088 -0.00087 -0.00089 -0.00192 -0.00191 -0.00194 0.00036 -0.00018 0.00087 0.00009 0.00019 0.00013 0.00019 0.00015 0.00052 -0.00003 0.00061 0.00001 0.00008 -0.00004 0.00016 0.00000 0.00001 -0.00002 0.00043 0.00026 0.00022 -0.00032 -0.00057 0.00047 -0.00003 -0.00008 0.00008 0.00000 0.00027 -0.00011 0.00017 -0.00022 -0.00011 -0.00002 0.00053 0.00006 -0.00043 0.00019 0.00009 -0.00047 0.00030 -0.00007 -0.00024 -0.00004 -0.00009 -0.00016 0.00000 0.00008 0.00022 -0.00268 -0.00310 -0.00320 -0.00059 0.00110 -0.00279 -0.00255 -0.00293 -0.00269 -0.00281 -0.00257 0.00099 0.00082 0.00084 0.00112 0.00094 0.00096 0.00127 0.00110 0.00111 0.00068 0.00111 0.00109 0.00044 0.00088 0.00086 -0.00350 -0.00342 -0.00352 -0.00173 -0.00165 -0.00175 -0.00101 -0.00011 0.00215 0.00033 0.00007 0.00019 0.00029 -0.00001 0.00051 -0.00013 0.00070 0.00000 0.00015 -0.00004 0.00024 0.00000 0.00000 -0.00002 0.00031 -0.00032 0.00076 -0.00035 -0.00048 0.00060 -0.00019 -0.00023 0.00005 0.00018 0.00033 -0.00016 0.00025 -0.00039 -0.00002 -0.00002 0.00081 0.00017 0.00008 -0.00005 0.00011 -0.00119 0.00023 0.00018 -0.00042 -0.00003 -0.00013 -0.00022 0.00001 0.00009 0.00029 -0.00240 -0.00278 -0.00277 -0.00036 0.00033 -0.00138 -0.00115 -0.00186 -0.00164 -0.00170 -0.00148 0.00091 0.00053 0.00056 0.00069 0.00032 0.00035 0.00096 0.00059 0.00062 -0.00035 0.00083 0.00007 -0.00056 0.00062 -0.00014 -0.00438 -0.00429 -0.00441 -0.00365 -0.00356 -0.00369 3.52530 3.46488 3.56117 2.83605 2.66879 2.35048 2.36010 2.91438 2.89353 2.08503 2.94910 2.08310 2.08785 2.08261 2.85471 2.08795 2.07687 2.08343 2.02153 1.79172 1.91926 1.88831 1.95269 1.95686 1.94759 2.14046 2.10887 2.03367 1.91155 1.92559 1.92545 1.88935 1.91550 1.89599 1.91709 1.90204 1.91828 1.91269 1.96501 1.84679 2.14342 1.92620 2.21352 1.90306 1.94360 1.91115 1.90449 1.87416 1.92591 2.58365 -1.61897 0.51215 0.02036 -3.11142 1.32092 -1.84087 -0.73615 2.38525 -2.93954 0.18185 1.09124 -3.11394 -1.01896 3.07044 -1.13474 0.96024 -1.00430 1.07370 -3.11450 -2.24873 -0.10555 1.98333 0.91267 3.05585 -1.13845 1.91253 -0.18995 -2.32473 -1.21876 2.96194 0.82716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000053 0.009522 0.003053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.152373e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 7 7 7 8 9 9 9 11 12 12 12 10 10 10 7 11 8 11 8 9 13 10 14 15 16 12 17 18 19 1.866 1.8336 1.8834 1.5006 1.4122 1.2437 1.2488 1.5422 1.5309 1.1034 1.5602 1.1023 1.1048 1.1021 1.5105 1.1049 1.099 1.1025 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 7 4 4 4 8 8 9 5 5 7 7 7 7 14 14 15 1 1 1 2 2 3 4 4 6 11 11 11 17 17 18 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 8 9 13 9 13 13 7 10 10 14 15 16 15 16 16 2 3 8 3 8 8 6 12 12 17 18 19 18 19 19 115.8072 102.6766 109.9222 108.2126 111.9086 112.0853 111.5995 122.6527 120.8263 116.5105 109.5046 110.3376 110.3058 108.2745 109.7511 108.633 109.7945 108.9688 109.9052 109.5916 112.5803 105.8811 122.7958 110.3528 126.849 109.0394 111.368 109.5135 109.1184 107.3764 110.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 11 7 7 4 4 9 9 13 13 4 4 4 8 8 8 13 13 13 5 5 5 7 7 7 4 4 4 6 6 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 7 7 7 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 8 9 13 6 12 5 10 5 10 5 10 14 15 16 14 15 16 14 15 16 1 2 3 1 2 3 17 18 19 17 18 148.1695 -92.6006 29.5027 1.1873 -178.2907 75.762 -105.4081 -42.0716 136.7583 -168.3262 10.5037 62.4715 -178.4462 -58.4144 175.8839 -65.0337 54.998 -57.5972 61.4851 -178.4831 -128.8227 -6.095 113.6325 52.3246 175.0523 -65.2202 109.831 -10.6378 -132.9445 -69.6206 169.9106 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.42139999999995 AuxInfo=1/0/N:9,12,7,11,8,10,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:19ClClClOO1O1CC3CCC3CHHHHHHH/rB:;;;;;s4;s5s7;s7;s1s2s3s8;s4s6;s11;s7;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.853428 0.000000 2.857301 2.848846 0.000000 3.913981 5.044097 4.479210 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74387 1.22396 0.97497 1.01024 1.09817 0.89780 1.80136 1.79391 1.79266 0.22656 0.22756 0.22780 0.91518 0.81685 0.79935 0.83521 0.68407 0.68809 0.74385 1.22399 0.97471 1.01052 1.09335 0.89285 1.78938 1.79994 1.79894 0.22811 0.22700 0.22708 0.75747 0.89409 0.88128 0.61185 0.83280 0.79395 0.74386 1.22399 0.97468 1.01064 1.09208 0.89796 1.80137 1.78836 1.79851 0.22697 0.22820 0.22728 0.91101 0.74355 0.87409 0.88655 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2.468057 3.626591 3.287563 4.404455 0.000000 4.692654 6.789729 6.596345 2.399974 5.242983 2.470523 3.790505 4.691777 4.555837 5.453606 1.510517 0.000000 2.908501 4.497470 2.898823 2.122340 3.338584 2.365510 1.103417 2.208086 2.192011 2.688621 2.539355 3.997441 0.000000 5.277875 6.272140 4.805905 2.743068 3.978837 2.981977 2.164657 3.495074 1.102328 4.697230 3.080374 4.331249 2.510667 0.000000 5.039583 5.285993 3.651636 3.445526 3.225570 4.181965 2.177117 2.840931 1.104763 3.902902 4.236612 5.586492 2.549170 1.788677 0.000000 5.254398 5.441094 4.744629 2.722186 2.675448 4.147925 2.174705 2.759213 1.102092 4.254936 3.727064 4.741693 3.101825 1.803004 1.792522 0.000000 4.488629 6.866180 6.784557 3.059727 5.775586 2.868121 4.366745 5.122418 5.359462 5.597051 2.142743 1.104896 4.394052 5.194599 6.325970 5.636417 0.000000 4.897543 6.583530 6.813776 2.430460 4.875352 3.336875 3.929242 4.571012 4.640138 5.463368 2.167781 1.099033 4.397277 4.584705 5.709855 4.579674 1.795578 0.000000 5.698901 7.828744 7.426334 3.213189 6.106164 2.753695 4.505114 5.580118 5.006585 6.424812 2.147037 1.102516 4.668930 4.555735 6.045634 5.184648 1.778747 1.807029 0.000000 0.9179284 0.3883489 0.3677494 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 23275 LenC2= 4308 LenP2D= 13627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.46D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1837.52205893971 -1836.74100138095 0.781057558764 -1837.37217057078 -0.631169189837 -1837.77527980461 -0.403109233829 -1837.78802177272 -0.012741968108 -1837.82294373837 -0.034921965648 -1837.82490695443 -0.001963216062 -1837.82557258164 -0.000665627208 -1837.82580449861 -0.000231916975 -1837.82583498619 -0.000030487578 -1837.82584299304 -0.000008006842 -1837.82599195156 -0.000148958525 -1837.82599209440 -0.000000142843 -1837.82599209420 0.000000000202 -1837.82599222643 -0.000000132225 -1837.82599226199 -0.000000035563 -1837.82599226261 -0.000000000620 -1837.82599226264 -0.000000000031 -1837.82599226266 -0.000000000021 -1837.82599226267 -0.000000000008 -1837.82599226 20 1.833134999694e+03 -6.550541033208e+03 1.780337711173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.68247112e-01 6.86435834e-01 5.24791975e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.015920887 -0.036939319 0.036410047 0.041925797 -0.021519950 -0.029357685 0.013506176 0.049939748 0.023740696 -0.012196315 0.010453116 -0.016954557 -0.004123029 -0.017331775 -0.075992891 0.018102565 -0.030221940 0.055026280 -0.001376353 0.001458189 0.005287035 0.003600344 0.016947179 0.076044023 -0.000209246 0.014974165 -0.004258434 -0.015418207 0.004256509 -0.020128289 -0.020125437 0.022150047 -0.042387414 -0.019381068 -0.009081046 -0.009368391 0.004358444 0.000660002 -0.008700028 -0.002070190 -0.000789630 0.003416108 0.002732208 0.000898397 0.001257012 0.001532913 -0.003529041 -0.001506682 0.001049907 -0.001495879 0.001932863 0.003661962 0.000487404 0.002935500 0.000350416 -0.001316176 0.002604807 0.076044023 0.023172215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1837.85807819212 -1837.85818657989 -0.000108387771 -1837.85818565272 0.000000927165 -1837.85818721608 -0.000001563354 -1837.85818785422 -0.000000638144 -1837.85818790000 -0.000000045779 -1837.85818790153 -0.000000001535 -1837.85818790161 -0.000000000080 -1837.85818790170 -0.000000000082 -1837.85818790170 0.000000000001 -1837.85818790 10 1.831961731252e+03 -6.453264617419e+03 1.732278655110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.744789 -100.744614 -100.740790 -18.826549 -18.817402 -18.779343 -10.097352 -10.049440 -10.048836 -9.996760 -9.921294 -9.911399 -9.223226 -9.223142 -9.219388 -7.049757 -7.049683 -7.046306 -7.035175 -7.034860 -7.034809 -7.034719 -7.031029 -7.030569 -1.028020 -1.015505 -0.949624 -0.875232 -0.784662 -0.783849 -0.747049 -0.692772 -0.662512 -0.606338 -0.541122 -0.506302 -0.487413 -0.457442 -0.453038 -0.443755 -0.435480 -0.418943 -0.405834 -0.398250 -0.388224 -0.367527 -0.365325 -0.356217 -0.340719 -0.326631 -0.323097 -0.318897 -0.314328 -0.300069 -0.295141 -0.284887 -0.278779 -0.254180 -0.247282 -0.139796 -0.110404 -0.063482 -0.056497 -0.040087 0.056442 0.082829 0.091101 0.095272 0.107322 0.123763 0.133011 0.150528 0.154270 0.159980 0.171621 0.177205 0.197485 0.206062 0.234028 0.243988 0.254850 0.259567 0.263042 0.282017 0.286820 0.321644 0.338778 0.350215 0.363125 0.383934 0.400643 0.407210 0.418584 0.461636 0.475149 0.491611 0.516812 0.543820 0.566382 0.589985 0.593178 0.624212 0.638554 0.644249 0.658146 0.672391 0.702348 0.709735 0.715181 0.728179 0.755018 0.777754 0.795468 0.821284 0.834123 0.840328 0.874689 0.891919 0.916299 0.939745 0.978116 1.006076 1.022340 1.051060 1.059503 1.087726 1.099937 1.128970 1.146763 1.234042 1.269144 1.619384 1.641483 1.704107 5.832072 5.836654 5.853644 5.861612 5.872081 5.879465 5.882490 5.886406 5.896755 8.573230 8.695417 8.699038 22.334848 22.352171 22.482699 22.537729 22.592646 22.609216 41.484307 41.489481 41.500320 217.448638 217.577924 217.580292 137.016946 137.016917 137.016902 29.115760 29.116159 29.117102 15.960002 15.955554 15.958314 15.958653 15.954909 15.955816 21.398611 21.398511 21.398441 20.478664 20.479024 20.478087 20.498012 20.498244 20.498508 20.498341 20.498264 20.498936 2.479812 2.649363 2.814649 2.323107 3.074318 3.156136 1.754114 1.563696 2.007717 1.834012 2.011892 1.750754 1.562039 1.897953 1.938537 1.981223 1.434398 2.173002 1.904905 1.376610 1.453583 1.506682 1.598502 1.376561 1.574584 2.221758 2.328132 2.212806 2.299142 2.520904 2.499993 2.632700 2.395015 2.475704 2.431884 2.437783 3.028934 2.303108 2.660713 2.540096 2.321241 1.734934 2.160884 1.294275 1.304721 1.335542 1.257421 1.227229 1.105795 1.178714 1.328366 1.884703 1.556375 1.562979 1.456664 1.365966 1.546502 1.464982 1.863430 1.729475 2.076662 1.882949 2.144118 1.776047 2.203823 2.485589 1.874588 2.180284 2.028906 3.156772 3.241019 2.199369 2.545978 3.043693 2.518337 3.085482 3.212588 2.402900 2.732534 2.967827 2.716634 2.816188 2.708780 2.941615 2.995305 3.019062 3.075438 2.821731 2.973023 2.943838 2.979871 2.957529 2.917765 3.116090 3.090715 3.308925 3.469754 3.003917 3.516690 2.692325 2.817655 2.660521 2.709350 2.734403 2.946529 2.835134 2.901739 5.108252 5.171605 5.213801 16.522142 16.522795 16.547767 16.524594 16.511318 16.528500 16.570488 16.563315 16.518366 34.761755 34.798532 34.789144 57.410760 57.412287 57.385439 57.398317 57.386645 57.382918 105.843968 105.847878 105.845198 561.679240 561.820528 561.821251 1.831961731252D+03 PT2056.699S 2018-04-10T00:10:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C H H H H H H H 0.242380 0.218859 0.176147 -0.258393 -0.075114 -0.199777 -0.074416 0.372447 -0.713285 -0.989221 0.299546 -0.774145 0.282048 0.244673 0.229519 0.251955 0.252937 0.265956 0.247884 0.00000 -18.77934 -10.09735 -10.04944 -10.04884 -9.99676 -9.92129 -9.91140 -9.22323 -9.22314 -9.21939 -7.04976 -7.04968 -7.04631 -7.03517 -7.03486 -7.03481 -7.03472 -7.03103 -7.03057 -1.02802 -1.01551 -0.94962 -0.87523 -0.78466 -0.78385 -0.74705 -0.69277 -0.66251 -0.60634 -0.54112 -0.50630 -0.48741 -0.45744 -0.45304 -0.44375 -0.43548 -0.41894 -0.40583 -0.39825 -0.38822 -0.36753 -0.36532 -0.35622 -0.34072 -0.32663 -0.32310 -0.31890 -0.31433 -0.30007 -0.29514 -0.28489 -0.27878 -0.25418 -0.24728 -0.13980 -0.11040 -0.06348 -0.05650 -0.04009 0.05644 0.08283 0.09110 0.09527 0.10732 0.12376 0.13301 0.15053 0.15427 0.15998 0.17162 0.17721 0.19749 0.20606 0.23403 0.24399 0.25485 0.25957 0.26304 0.28202 0.28682 0.32164 0.33878 0.35022 0.36313 0.38393 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-0.06132 0.00013 0.01325 -0.12697 -0.01879 -0.00315 -0.00058 -0.01753 -0.00301 0.00259 -0.00019 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74388 1.22395 0.97510 1.01079 1.09863 0.90807 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0.82247 0.07428 0.10248 0.06657 1.17416 0.81435 0.72819 0.71613 0.90974 0.89939 0.93970 0.18399 0.17889 0.20564 0.50600 0.20823 0.50694 0.24462 0.50597 0.26496 0.50504 0.24249 0.50117 0.24570 0.50542 0.23576 0.50265 0.24717 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C H H H H H H H 0.117574 0.158423 0.097469 -0.271572 -0.109865 -0.238299 -0.072792 0.407095 -0.686289 -0.745112 0.315675 -0.750183 0.285764 0.248442 0.229072 0.252472 0.253122 0.258822 0.250183 0.00000 -6.32121721e-01 -9.75945948e-03 -5.73159981e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6067 -0.0248 -0.1457 1.6135 -88.0076 -84.3673 -99.7480 4.1542 6.8282 0.9557 2.7000 6.3404 -9.0404 4.1542 6.8282 0.9557 -144.4172 54.1345 -32.7491 -50.2479 0.7984 -30.5608 -31.6341 14.3678 -9.2573 5.6523 -2576.8810 -836.4447 -651.0680 88.7509 26.7123 64.9849 23.7839 31.1727 40.5620 -563.1690 -591.1276 -240.7198 23.4554 -4.3481 16.3897 0 -1837.8581879 4.269E-9 7.655E-5 2.0073827,4.7139064,-6.7212891,3.0885654,5.0766283,0.7105095 C01 [X(C6H7Cl3O3)] -0.6321217 -0.0097595 -0.057316 @ -0.000022810 0.000000760 0.000012935 -0.000042919 0.000045594 0.000006306 0.000047959 0.000200241 0.000158711 0.000022671 -0.000078884 -0.000009905 -0.000007061 0.000015254 -0.000033669 -0.000054474 0.000054216 0.000119027 0.000042223 -0.000078897 0.000057809 -0.000103502 0.000092555 -0.000020245 -0.000000473 0.000089949 -0.000046221 0.000129211 -0.000333297 -0.000153958 0.000062825 -0.000052524 -0.000110886 -0.000082507 -0.000042681 -0.000027629 -0.000055139 -0.000006278 -0.000024286 0.000018399 0.000029553 0.000012198 0.000010915 0.000036558 0.000026012 -0.000011084 0.000022668 0.000028978 0.000029719 -0.000008701 -0.000024831 0.000005694 0.000023401 -0.000005807 0.000010354 -0.000009486 0.000035461 226.42139999999995 AuxInfo=1/0/N:9,12,7,11,8,10,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:19ClClClOO1O1CC3CCC3CHHHHHHH/rB:;;;;;s4;s5s7;s7;s1s2s3s8;s4s6;s11;s7;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292523 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.42139999999995 0 1 AuxInfo=1/0/N:9,12,7,11,8,10,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:19ClClClOO1O1CC3CCC3CHHHHHHH/rB:;;;;;s4;s5s7;s7;s1s2s3s8;s4s6;s11;s7;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32173.inp" -scrdir="/scratch/" chk=000292523-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 000292523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000385 0.000094 0.138525 0.039386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.728124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.1660142886 158 352 158 59 59 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.42139999999995 AuxInfo=1/0/N:9,12,7,11,8,10,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:19ClClClOO1O1CC3CCC3CHHHHHHH/rB:;;;;;s4;s5s7;s7;s1s2s3s8;s4s6;s11;s7;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.026811 0.000000 3.051868 3.037261 0.000000 3.406171 4.863170 4.528948 0.000000 3.820191 2.971603 3.651451 2.991733 0.000000 4.130486 6.443074 5.165416 2.337559 5.060323 0.000000 3.215632 4.259670 3.275664 1.500597 2.448493 2.758491 0.000000 2.810498 2.827247 2.754901 2.376126 1.243723 4.121822 1.542227 0.000000 4.714659 5.296090 4.057336 2.482151 2.942660 3.424059 1.530917 2.546387 0.000000 1.866045 1.833591 1.883354 3.431207 2.443335 4.711720 2.638342 1.560222 3.840742 0.000000 3.873319 5.966002 5.284439 1.412221 4.384790 1.248758 2.468056 3.626591 3.287562 4.404455 0.000000 4.692654 6.789729 6.596345 2.399974 5.242983 2.470523 3.790505 4.691777 4.555838 5.453606 1.510517 0.000000 2.908502 4.497470 2.898824 2.122341 3.338584 2.365510 1.103417 2.208085 2.192011 2.688621 2.539354 3.997441 0.000000 5.277875 6.272140 4.805905 2.743068 3.978838 2.981976 2.164657 3.495074 1.102328 4.697230 3.080374 4.331248 2.510667 0.000000 5.039583 5.285993 3.651635 3.445526 3.225570 4.181964 2.177116 2.840930 1.104763 3.902902 4.236612 5.586492 2.549170 1.788678 0.000000 5.254398 5.441095 4.744629 2.722187 2.675449 4.147925 2.174705 2.759213 1.102092 4.254936 3.727064 4.741693 3.101825 1.803004 1.792522 0.000000 4.488629 6.866181 6.784557 3.059726 5.775586 2.868120 4.366745 5.122418 5.359462 5.597051 2.142743 1.104896 4.394052 5.194599 6.325970 5.636417 0.000000 4.897543 6.583530 6.813777 2.430460 4.875352 3.336874 3.929242 4.571012 4.640138 5.463368 2.167781 1.099033 4.397277 4.584704 5.709854 4.579674 1.795578 0.000000 5.698901 7.828745 7.426335 3.213189 6.106165 2.753695 4.505115 5.580118 5.006586 6.424812 2.147037 1.102517 4.668931 4.555735 6.045634 5.184649 1.778747 1.807029 0.000000 C6H7Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.42139999999995 AuxInfo=1/0/N:9,12,7,11,8,10,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:19ClClClOO1O1CC3CCC3CHHHHHHH/rB:;;;;;s4;s5s7;s7;s1s2s3s8;s4s6;s11;s7;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.9179284 0.3883488 0.3677494 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= 4851 NPrTT= 23275 LenC2= 4308 LenP2D= 13627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.46D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1837.53645327628 -1836.02197891685 1.514474359439 -1837.27499490006 -1.253015983216 -1837.83182883537 -0.556833935308 -1837.83418960084 -0.002360765474 -1837.85608579308 -0.021896192236 -1837.85756666205 -0.001480868973 -1837.85793213859 -0.000365476536 -1837.85794685183 -0.000014713245 -1837.85795724908 -0.000010397244 -1837.85796082577 -0.000003576689 -1837.85809497609 -0.000134150325 -1837.85809516907 -0.000000192975 -1837.85809505500 0.000000114067 -1837.85809525178 -0.000000196780 -1837.85809525710 -0.000000005321 -1837.85809525780 -0.000000000702 -1837.85809525787 -0.000000000070 -1837.85809525789 -0.000000000014 -1837.85809526 19 1.831961953876e+03 -6.453265094327e+03 1.732279030905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 939524096 MDV= 860532824 LenX= 860532824 LenY= 860507419 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911332. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.74D-15 1.67D-09 XBig12= 1.76D+02 4.18D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.74D-15 1.67D-09 XBig12= 9.86D+01 2.09D+00. 57 vectors produced by pass 2 Test12= 9.74D-15 1.67D-09 XBig12= 4.81D-01 7.76D-02. 57 vectors produced by pass 3 Test12= 9.74D-15 1.67D-09 XBig12= 5.72D-04 2.87D-03. 50 vectors produced by pass 4 Test12= 9.74D-15 1.67D-09 XBig12= 2.65D-07 5.84D-05. 6 vectors produced by pass 5 Test12= 9.74D-15 1.67D-09 XBig12= 1.86D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 9.74D-15 1.67D-09 XBig12= 2.82D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.407 11.182 97.575 -7.840 2.268 97.363 180.341 30.581 168.062 -31.194 -1.373 219.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657.700S 2018-04-10T00:13:30.000+02:00 -100.74479 -100.74459 -100.74079 -18.82656 -18.81740 -18.77933 -10.09735 -10.04943 -10.04883 -9.99676 -9.92129 -9.91140 -9.22323 -9.22312 -9.21938 -7.04973 -7.04968 -7.04630 -7.03518 -7.03484 -7.03481 -7.03470 -7.03102 -7.03057 -1.02802 -1.01550 -0.94962 -0.87522 -0.78466 -0.78384 -0.74705 -0.69277 -0.66251 -0.60634 -0.54112 -0.50630 -0.48740 -0.45744 -0.45304 -0.44375 -0.43548 -0.41894 -0.40583 -0.39825 -0.38822 -0.36753 -0.36533 -0.35622 -0.34072 -0.32663 -0.32309 -0.31889 -0.31432 -0.30006 -0.29514 -0.28488 -0.27878 -0.25418 -0.24728 -0.13980 -0.11040 -0.06348 -0.05649 -0.04008 0.05644 0.08283 0.09110 0.09527 0.10731 0.12377 0.13301 0.15052 0.15428 0.15998 0.17162 0.17721 0.19749 0.20606 0.23404 0.24399 0.25484 0.25955 0.26305 0.28201 0.28682 0.32159 0.33879 0.35022 0.36314 0.38392 0.40063 0.40723 0.41858 0.46165 0.47517 0.49160 0.51684 0.54381 0.56637 0.58999 0.59317 0.62423 0.63856 0.64425 0.65816 0.67239 0.70236 0.70975 0.71519 0.72819 0.75499 0.77778 0.79546 0.82129 0.83412 0.84030 0.87470 0.89191 0.91629 0.93975 0.97809 1.00609 1.02233 1.05107 1.05950 1.08773 1.09994 1.12895 1.14677 1.23403 1.26914 1.61937 1.64145 1.70412 5.83209 5.83662 5.85365 5.86163 5.87214 5.87947 5.88248 5.88642 5.89680 8.57323 8.69541 8.69904 22.33485 22.35217 22.48270 22.53773 22.59265 22.60921 41.48431 41.48948 41.50033 217.44864 217.57794 217.58029 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C H H H H H H H 0.117573 0.158461 0.097494 -0.271598 -0.109883 -0.238292 -0.072792 0.407117 -0.686352 -0.745152 0.315676 -0.750174 0.285815 0.248455 0.229077 0.252469 0.253118 0.258813 0.250175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O O O C C C C C C 0.117573 0.158461 0.097494 -0.271598 -0.109883 -0.238292 0.213023 0.407117 0.043650 -0.745152 0.315676 0.011932 0.00000 -6.30737296e-01 -1.26667136e-02 -7.17866250e-02 1.19406901e+02 1.11818280e+01 9.75750455e+01 -7.83959838e+00 2.26843766e+00 9.73628911e+01 -57.2795 -16.7653 -11.0568 -0.0024 -0.0011 0.0017 3.0859 18.7227 32.7221 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 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 -57.1767 17.7134 32.1960 35.5872 95.3582 122.6591 144.9631 177.5402 187.7669 221.4810 227.0615 251.2829 256.2432 302.4612 333.3475 370.4265 391.3152 457.7655 574.0105 590.7823 597.2326 666.7966 724.9949 757.5052 810.2572 826.5679 907.3587 995.4649 1010.6198 1044.9494 1047.6089 1073.7350 1136.2276 1179.7254 1307.5057 1328.1621 1385.4434 1386.5183 1453.4348 1457.3395 1464.3995 1468.1507 1649.5508 1661.5131 3002.8636 3009.3889 3061.1736 3099.1586 3100.9401 3122.9167 3143.6579 1.0323 6.8362 8.7335 10.5066 3.7349 6.5020 14.2469 5.6194 7.6826 1.3922 2.7819 9.0946 21.7294 6.5184 9.8886 3.7376 17.0065 3.5836 3.3963 5.0546 12.0211 4.9457 7.3572 8.7840 4.3498 4.2316 5.3039 1.8295 3.0417 1.7006 3.2697 1.5607 2.5750 3.3606 1.3129 1.4492 1.2107 1.2149 1.0627 1.0486 1.0519 1.0433 11.6485 10.5799 1.0357 1.0374 1.0862 1.0959 1.0983 1.1019 1.1016 0.0020 0.0013 0.0053 0.0078 0.0200 0.0576 0.1764 0.1044 0.1596 0.0402 0.0845 0.3383 0.8406 0.3513 0.6474 0.3022 1.5343 0.4424 0.6593 1.0394 2.5263 1.2956 2.2784 2.9697 1.6825 1.7034 2.5728 1.0681 1.8304 1.0941 2.1143 1.0601 1.9587 2.7557 1.3225 1.5061 1.3692 1.3760 1.3227 1.3121 1.3291 1.3250 18.6746 17.2084 5.5027 5.5354 5.9971 6.2019 6.2224 6.3316 6.4142 0.9071 0.5827 1.2004 1.8163 5.2403 3.5837 1.4422 4.0252 0.6655 0.8141 3.1843 0.6330 0.1468 1.3214 2.0909 9.4146 6.8173 29.2478 7.3822 12.8303 106.8406 50.6725 34.6684 158.1077 32.7807 11.1893 50.2562 35.1990 37.3330 18.1653 36.6058 63.9454 1.2701 298.0803 8.2733 7.0486 46.0350 27.7707 14.3303 17.9068 13.6362 16.0752 222.5335 45.0418 8.0388 1.4325 7.4533 4.2595 17.6346 4.9696 5.6911 17 17 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.48 0.07 0.39 0.32 -0.39 0.03 0.01 0.44 -0.40 0.17 -0.07 0.00 0.10 0.10 0.03 -0.05 0.06 -0.01 -0.08 0.01 -0.01 -0.13 -0.24 -0.11 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