Gaussian 09 GINC-KIMIK2110 CBGUSER 000146986 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.44279999999992 0 1 AuxInfo=1/0/N:11,9,13,12,7,14,10,8,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s7;s2s8;s9;s3s10s11;s4;s5s6s13;s9;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25999.inp" -scrdir="/scratch/" chk=000146986.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146986 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 R19 1 2 3 4 4 5 5 6 7 7 8 9 9 10 11 11 13 13 13 8 10 12 7 13 14 19 14 8 9 10 11 15 12 12 16 14 17 18 1.7358 1.7391 1.7305 1.3636 1.4256 1.3569 0.981 1.2219 1.395 1.3949 1.395 1.3947 1.0867 1.395 1.3948 1.0872 1.5035 1.0948 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 4 4 8 1 1 7 7 7 11 2 2 8 9 9 12 3 3 10 4 4 4 14 14 17 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 19 8 9 9 7 10 10 11 15 15 8 12 12 12 16 16 10 11 11 14 17 18 17 18 18 6 13 13 116.9859 111.9129 121.6125 118.3868 120.0007 118.3732 121.6323 119.9945 120.0067 120.9297 119.061 120.2038 119.8018 119.9943 119.9985 118.9816 121.0198 122.6845 117.3102 120.0053 109.7958 108.8119 110.8484 108.6743 108.0164 110.6627 123.9878 110.1968 125.8153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 19 19 4 4 9 9 4 4 8 8 1 1 7 7 7 7 15 15 2 2 8 8 9 9 16 16 4 4 17 17 18 18 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 14 17 18 6 13 1 10 1 10 11 15 11 15 2 12 2 12 12 16 12 16 3 11 3 11 3 10 3 10 5 6 5 6 5 6 -119.9893 59.9988 150.6769 -90.4992 31.4137 -0.0208 -179.975 0.0321 179.9824 -179.9557 -0.0055 -179.99 0.6027 -0.0017 -179.4091 -0.0697 179.9512 179.9818 0.0026 0.0119 -179.8772 179.4302 -0.4588 0.0471 -179.9717 -179.9737 0.0075 179.9674 -0.0147 -0.1458 179.872 178.6101 -1.343 59.7016 -120.2516 -60.4046 119.6423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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= 5671 NPrTT= 27801 LenC2= 4822 LenP2D= 15523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00438 0.01820 0.02133 0.02155 0.02155 0.02156 0.02157 0.02159 0.02162 0.02207 0.02243 0.02493 0.04464 0.06748 0.07761 0.11079 0.14240 0.15315 0.15784 0.16117 0.21155 0.22070 0.22522 0.22829 0.24729 0.25002 0.25014 0.25062 0.25224 0.25775 0.27402 0.30649 0.31955 0.32336 0.33741 0.34072 0.34323 0.35160 0.35818 0.40820 0.42558 0.42758 0.43785 0.46609 0.46900 0.47508 0.49928 0.51244 0.53731 0.93537 RFO step: Lambda=-1.69646232D-08. 1 2 0.00017979 0.00000003 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.39713 3.40068 3.42013 2.64032 2.74952 2.65411 1.88027 2.34215 2.68977 2.67463 2.66950 2.66391 2.06493 2.67594 2.65485 2.06562 2.87914 2.09514 2.09509 2.04024 1.91575 2.02210 2.17744 2.08364 2.06942 2.11390 2.09986 2.09697 2.11220 2.07401 2.09477 2.10204 2.08638 2.09953 2.09910 2.08455 2.11173 2.07147 2.09998 1.88300 1.94811 1.94766 1.89576 1.89630 1.89179 2.16177 1.87579 2.24562 -3.13749 0.00375 3.13882 -1.06287 1.05693 0.00025 -3.14122 -0.00054 3.14106 3.14139 -0.00019 -3.14139 -0.00019 -0.00017 3.14104 0.00057 -3.14117 -3.14103 0.00041 0.00031 -3.14145 -3.14091 0.00053 -0.00071 3.14117 3.14102 -0.00028 -3.14139 -0.00008 0.00036 -3.14152 -3.14014 0.00159 1.02861 -2.11285 -1.02592 2.11580 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00006 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00011 -0.00009 -0.00010 -0.00003 0.00008 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00015 -0.00023 -0.00009 -0.00007 -0.00007 -0.00007 -0.00005 -0.00013 -0.00013 -0.00005 -0.00005 0.00012 0.00013 0.00004 0.00005 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00003 0.00004 0.00001 -0.00006 -0.00003 -0.00005 -0.00002 -0.00034 -0.00032 -0.00038 -0.00036 -0.00036 -0.00034 0.00005 0.00002 -0.00006 -0.00001 0.00000 0.00009 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00008 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00005 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00005 0.00001 0.00004 -0.00007 0.00021 -0.00008 -0.00007 -0.00011 0.00001 0.00008 0.00018 0.00022 -0.00009 -0.00005 -0.00021 -0.00017 0.00009 0.00012 -0.00002 0.00002 -0.00005 -0.00002 -0.00005 0.00003 -0.00008 0.00000 -0.00005 0.00009 -0.00009 0.00006 0.00012 -0.00002 0.00004 -0.00010 0.00014 0.00021 0.00012 0.00019 0.00018 0.00025 -0.00001 -0.00009 -0.00015 -0.00011 -0.00003 0.00017 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00007 -0.00007 0.00009 -0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00009 0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00007 -0.00003 0.00005 0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00005 -0.00003 0.00007 -0.00022 -0.00002 -0.00017 -0.00014 -0.00018 -0.00005 0.00003 0.00006 0.00009 -0.00014 -0.00010 -0.00009 -0.00005 0.00013 0.00017 0.00000 0.00004 -0.00004 0.00000 -0.00006 0.00002 -0.00009 -0.00001 0.00000 0.00012 -0.00004 0.00007 0.00006 -0.00005 -0.00001 -0.00013 -0.00019 -0.00011 -0.00025 -0.00017 -0.00017 -0.00009 3.39712 3.40059 3.41998 2.64021 2.74949 2.65427 1.88030 2.34211 2.68978 2.67463 2.66949 2.66389 2.06495 2.67601 2.65483 2.06562 2.87915 2.09515 2.09509 2.04031 1.91569 2.02219 2.17738 2.08361 2.06941 2.11389 2.09988 2.09700 2.11211 2.07407 2.09476 2.10205 2.08638 2.09954 2.09907 2.08457 2.11169 2.07154 2.09995 1.88305 1.94814 1.94766 1.89573 1.89628 1.89174 2.16173 1.87576 2.24570 -3.13771 0.00373 3.13866 -1.06301 1.05675 0.00019 -3.14120 -0.00048 3.14116 3.14125 -0.00029 -3.14148 -0.00024 -0.00004 3.14120 0.00057 -3.14113 -3.14107 0.00042 0.00025 -3.14142 -3.14100 0.00051 -0.00071 3.14128 3.14098 -0.00021 -3.14133 -0.00013 0.00035 3.14154 -3.14033 0.00148 1.02836 -2.11302 -1.02609 2.11571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.000881 0.000180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.858748e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 5 6 7 7 8 9 9 10 11 11 13 13 13 8 10 12 7 13 14 19 14 8 9 10 11 15 12 12 16 14 17 18 1.7977 1.7996 1.8099 1.3972 1.455 1.4045 0.995 1.2394 1.4234 1.4154 1.4126 1.4097 1.0927 1.416 1.4049 1.0931 1.5236 1.1087 1.1087 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 4 4 8 1 1 7 7 7 11 2 2 8 9 9 12 3 3 10 4 4 4 14 14 17 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 19 8 9 9 7 10 10 11 15 15 8 12 12 12 16 16 10 11 11 14 17 18 17 18 18 6 13 13 116.8969 109.7646 115.8579 124.7582 119.3839 118.5692 121.1175 120.3133 120.1477 121.0202 118.8321 120.0214 120.438 119.5406 120.2944 120.2696 119.436 120.9933 118.6867 120.32 107.8879 111.6183 111.5929 108.6189 108.6498 108.3914 123.8606 107.4748 128.6647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 13 13 7 7 7 19 19 4 4 9 9 4 4 8 8 1 1 7 7 7 7 15 15 2 2 8 8 9 9 16 16 4 4 17 17 18 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 14 17 18 6 13 1 10 1 10 11 15 11 15 2 12 2 12 12 16 12 16 3 11 3 11 3 10 3 10 5 6 5 6 5 -179.7647 0.2149 179.8412 -60.8981 60.5578 0.0141 -179.9789 -0.0308 179.9697 179.9885 -0.011 -179.9886 -0.0108 -0.0097 179.9681 0.0325 -179.9758 -179.9679 0.0238 0.0176 -179.9916 -179.9607 0.0301 -0.0409 179.9757 179.9674 -0.0159 -179.9884 -0.0047 0.0207 180.0044 -179.9165 0.091 58.9351 -121.0574 -58.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.44279999999992 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0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00016 0.00017 0.00516 -0.00194 0.00910 0.00002 -0.00197 -0.00356 -0.00404 -0.03094 0.00165 -0.02876 0.07290 -0.01783 0.05122 -0.01844 0.02942 0.02916 -0.04426 0.00650 0.00299 -0.04318 -0.00278 0.00433 -0.00615 0.01642 0.01261 0.06941 0.04251 0.01533 0.00220 -0.00494 -0.00118 0.00211 0.00059 -0.00577 -0.00408 0.02437 0.00772 0.02730 -0.00214 -0.06351 -0.05316 -0.03393 0.89899 0.86206 0.21203 -0.53888 0.19071 0.19896 0.36823 -0.00415 -0.43042 -0.14144 0.78374 -0.18566 -0.13732 0.13409 0.15739 -0.11711 -0.04823 0.16760 0.02629 -0.04877 0.50943 -0.16563 -0.01770 0.10189 0.11789 0.43567 -0.07138 -0.40785 -0.44509 -0.13655 -0.09835 -0.04387 0.08997 0.11930 -0.16194 0.02137 0.10666 0.07242 0.10569 -0.00404 -0.06179 -0.06091 -0.23685 0.02286 0.15423 -0.13110 0.02987 -0.10394 -0.07229 -0.02086 0.04504 0.16701 0.07307 0.25569 -0.87985 -0.05877 -0.13581 -0.37231 -1.32546 -0.67579 -1.04781 -0.43738 0.01333 0.25044 -0.32992 -0.17310 -0.39500 -0.42543 0.05067 -0.56326 0.06046 -0.23431 -0.19011 0.09997 -0.32158 -0.71670 0.03059 -0.17434 0.29937 0.17107 0.00776 0.01051 -0.00933 -0.00424 -0.00834 -0.01518 0.00578 0.00533 0.01027 -0.02189 0.00155 -0.00027 -0.01025 0.00003 -0.02384 -0.02628 -0.08603 0.01089 0.00769 -0.00120 -0.01018 0.00562 0.00526 -0.00445 0.00022 -0.00009 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97483 1.00935 1.09707 0.91277 1.80030 1.78539 1.80234 0.22688 0.22828 0.22734 0.89982 0.70795 0.91837 0.84712 0.57046 0.94253 0.74383 1.22401 0.97477 1.00948 1.09487 0.91546 1.79642 1.79029 1.80144 0.22733 0.22784 0.22749 0.84890 0.77068 0.90613 0.78057 0.66588 0.93216 0.74382 1.22403 0.97456 1.00971 1.09207 0.91792 1.78373 1.80307 1.80172 0.22834 0.22680 0.22751 0.68748 0.93350 0.90932 0.53934 0.91498 0.94010 1.13217 0.85954 0.93355 0.89158 0.98170 1.30943 1.19409 0.14886 0.41502 0.38215 1.13227 0.85948 0.95005 0.86602 1.04075 1.22752 1.21406 0.23247 0.44253 0.43646 1.13252 0.85915 0.98095 0.83853 1.26926 1.05030 1.06654 0.41443 0.23379 0.33831 1.17432 0.81396 0.77178 0.21591 0.79247 0.95153 0.83965 -0.03506 -0.23372 0.16521 1.17429 0.81388 0.73705 0.69242 0.91956 0.82893 0.87036 0.04693 0.02792 0.24030 1.17431 0.81408 0.75265 0.51479 0.92663 0.92749 0.79609 0.08502 0.10469 0.24903 1.17430 0.81390 0.73801 0.64272 0.89005 0.85393 0.86774 -0.06152 -0.09521 0.22280 1.17434 0.81406 0.75254 0.50807 0.91505 0.93691 0.78253 0.00474 0.10831 0.21014 1.17431 0.81393 0.74247 0.64729 0.80944 0.94165 0.86230 -0.02471 -0.02305 0.23121 1.17428 0.81415 0.75022 0.61178 0.83783 0.91447 0.89326 0.07285 0.13732 0.13700 1.17456 0.81398 0.81191 0.17671 0.87185 0.83920 0.76355 0.13291 0.11444 0.13565 0.51523 0.23329 0.51370 0.22269 0.51427 0.23647 0.51027 0.24269 0.47458 0.13053 2.0295 -3.9639 -1.6522 4.7498 -94.2142 -98.1767 -102.0975 -3.6258 -7.4741 -3.7483 3.9486 -0.0139 -3.9347 -3.6258 -7.4741 -3.7483 259.3460 -76.0122 15.5262 35.2583 -35.7800 -23.3180 52.1103 -17.1901 10.2047 -11.0287 -4068.5534 -1180.9785 -221.0953 11.9941 -227.2821 62.0626 -11.4763 -60.6760 3.9739 -1021.8518 -809.6811 -251.4586 -46.2070 -11.5959 19.3848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:11,9,13,12,7,14,10,8,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s7;s2s8;s9;s3s10s11;s4;s5s6s13;s9;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.242090 0.000000 5.607905 3.259676 0.000000 2.910238 5.171922 6.033526 0.000000 6.304285 8.792114 9.198066 3.625563 0.000000 4.634254 7.595027 8.806607 2.776299 2.334212 0.000000 2.775776 4.117795 4.638751 1.397197 4.784484 4.173474 0.000000 1.797684 2.788861 4.123094 2.390157 6.004020 4.957740 1.423365 0.000000 4.095522 4.630418 4.095872 2.492032 5.124890 5.118431 1.415355 2.450740 0.000000 2.802139 1.799565 2.814278 3.697788 7.236994 6.352631 2.459923 1.412636 2.830853 0.000000 4.619230 4.106603 2.773141 3.758720 6.522710 6.474093 2.448372 2.821806 1.409680 2.446932 0.000000 4.113266 2.797418 1.809856 4.223671 7.451079 6.997167 2.829220 2.444021 2.441092 1.416045 1.404884 0.000000 4.357172 6.497718 6.874638 1.454985 2.361993 2.493379 2.430731 3.716233 2.865501 4.889783 4.274652 5.106006 0.000000 4.927982 7.557394 8.302355 2.408329 1.404493 1.239413 3.714357 4.791188 4.368340 6.102561 5.772231 6.507351 1.523573 0.000000 4.964605 5.722888 4.933014 2.783081 4.547838 5.027968 2.188901 3.450158 1.092716 3.923348 2.160303 3.421684 2.563225 4.070348 0.000000 5.712307 4.960262 2.881842 4.660167 7.033375 7.280539 3.440488 3.914847 2.176109 3.433222 1.093078 2.162847 4.935344 6.458540 2.487660 0.000000 4.914691 6.783901 6.847584 2.129515 2.594764 3.181524 2.755607 4.085739 2.844345 5.117201 4.189262 5.151260 1.108701 2.151538 2.345224 4.716001 0.000000 4.910868 6.777889 6.842608 2.129180 2.593977 3.182689 2.752790 4.081392 2.842112 5.112001 4.185822 5.146492 1.108672 2.151916 2.345348 4.713226 1.798333 0.000000 6.854929 9.532535 10.119465 4.371278 0.994998 2.433299 5.622808 6.760293 6.070803 8.048927 7.475726 8.352716 3.247098 1.976803 5.533446 8.015814 3.515331 3.515059 0.000000 0.9164170 0.2304940 0.1843911 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= 164 164 165 165 165 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 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= 5671 NPrTT= 27801 LenC2= 4767 LenP2D= 15245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.27D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 163 163 164 164 164 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1912.48910534073 -1912.42500733176 0.064098008972 -1912.66325519515 -0.238247863391 -1912.43472831416 0.228526880987 -1912.71758381091 -0.282855496744 -1912.74667685780 -0.029093046892 -1912.74893949118 -0.002262633384 -1912.74912094267 -0.000181451490 -1912.74913121282 -0.000010270151 -1912.74913346333 -0.000002250502 -1912.74928030557 -0.000146842243 -1912.74928049746 -0.000000191895 -1912.74928028952 0.000000207941 -1912.74928064767 -0.000000358142 -1912.74928065781 -0.000000010146 -1912.74928065830 -0.000000000486 -1912.74928065840 -0.000000000103 -1912.74928065838 0.000000000017 -1912.74928066 18 1.907553445589e+03 -6.886331928947e+03 1.886033482067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699377. IVT= 111852 IEndB= 111852 NGot= 2818572288 MDV= 2702552512 LenX= 2702552512 LenY= 2702521795 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.98474530e-01 -1.55950032e+00 -6.50007855e-01 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 6 6 1 1 1 1 1 0.012309090 0.028055531 -0.000558173 -0.017344005 0.024358011 -0.006115882 -0.036667025 -0.003156735 -0.007553676 0.015767122 0.027325675 0.017355941 0.008670452 -0.024214927 -0.019504200 0.009092056 0.030586161 0.016058156 -0.004259322 -0.018206397 -0.002632533 0.000948522 -0.005260064 0.002607806 -0.008741058 -0.010563290 -0.000826893 -0.000176815 -0.006059016 0.002012626 0.005215283 -0.010092254 0.001833221 0.017616696 -0.007563914 0.004379618 0.001284974 -0.009935139 -0.005109637 -0.014725667 -0.001195491 0.007119769 0.004547283 -0.002427968 0.001502021 -0.004671407 -0.002601761 -0.000553381 0.003666009 -0.010020863 -0.003305060 -0.001737494 -0.005110095 -0.006793574 0.009205306 0.006082536 0.000083851 0.036667025 0.012433672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1912.76911095786 -1912.76915520042 -0.000044242563 -1912.76915461487 0.000000585551 -1912.76915554324 -0.000000928369 -1912.76915571858 -0.000000175345 -1912.76915573818 -0.000000019592 -1912.76915573828 -0.000000000107 -1912.76915573837 -0.000000000093 -1912.76915573845 -0.000000000080 -1912.76915574 9 1.906537855888e+03 -6.820111804386e+03 1.853536289932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699377. IVT= 111852 IEndB= 111852 NGot= 2818572288 MDV= 2702552512 LenX= 2702552512 LenY= 2702521795 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00117 0.00106 -0.00747 0.01063 0.02526 -0.00273 -0.08781 0.00667 -0.01228 -0.00710 -0.01481 0.00703 0.00668 -0.00431 -0.00017 0.00024 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97508 1.00945 1.09877 0.91630 1.80192 1.78273 1.80235 0.22690 0.22881 0.22759 0.91857 0.66976 0.91565 0.88796 0.56421 0.95680 0.74385 1.22399 0.97501 1.00961 1.09716 0.91677 1.79351 1.79128 1.80230 0.22779 0.22799 0.22761 0.80903 0.78029 0.91485 0.75074 0.71228 0.95749 0.74384 1.22400 0.97482 1.00996 1.09310 0.92214 1.78237 1.80228 1.80264 0.22883 0.22714 0.22771 0.66480 0.92008 0.91774 0.56707 0.92198 0.97076 1.13234 0.85931 0.94883 0.90304 0.96491 1.15055 1.31526 0.17067 0.32135 0.45806 1.13237 0.85940 0.95325 0.89001 1.00292 1.17470 1.26774 0.21786 0.40913 0.51663 1.13258 0.85910 0.98454 0.84913 1.29322 1.06830 1.00371 0.41765 0.21016 0.36019 1.17440 0.81402 0.77477 0.24588 0.77452 0.93708 0.83461 -0.07806 -0.16935 0.18836 1.17437 0.81393 0.73040 0.74415 0.90969 0.79027 0.86855 0.02632 0.00561 0.25145 1.17430 0.81418 0.74807 0.51735 0.92751 0.90720 0.80951 0.06446 0.08506 0.27939 1.17441 0.81394 0.73668 0.67264 0.85893 0.84537 0.85305 -0.06828 -0.09285 0.23948 1.17437 0.81407 0.75190 0.53097 0.90406 0.94050 0.77443 -0.00626 0.11678 0.22104 1.17441 0.81398 0.73897 0.67250 0.78021 0.91706 0.85968 -0.01326 -0.07725 0.24590 1.17432 0.81416 0.74649 0.63951 0.79551 0.83936 0.98655 0.06216 0.10435 0.17863 1.17466 0.81393 0.80838 0.23127 0.87170 0.83774 0.71942 0.13194 0.07230 0.17456 0.51446 0.22586 0.50999 0.22856 0.50551 0.24092 0.50550 0.24087 0.47011 0.13542 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 C C H H H H H 0.049329 0.038449 -0.001271 -0.224299 -0.424007 -0.178583 0.503773 -0.314754 -0.327031 -0.033378 -0.221878 -0.112219 -0.341036 0.164089 0.259679 0.261452 0.253572 0.253634 0.394478 0.00000 1.18362104e+00 -1.85225189e+00 -1.69096281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0085 -4.7080 -0.4298 5.6036 -95.6329 -101.2779 -100.8964 -6.6705 -0.7432 0.4086 3.6362 -2.0088 -1.6273 -6.6705 -0.7432 0.4086 310.2554 -79.9413 -10.4599 38.3415 -49.7685 -11.5302 67.3350 -21.4232 -2.6436 0.1317 -4521.8985 -1328.5186 -130.2482 -36.1752 98.0596 123.8016 -35.9300 147.4825 -39.6154 -1169.0135 -888.5836 -260.4598 -9.0639 55.0243 29.8803 0 -1912.7691557 8.774E-9 2.074E-5 2.7033921,-1.493529,-1.2098631,-4.9593274,-0.5525859,0.3037471 C01 [X(C8H5Cl3O3)] 1.183621 -1.8522519 -0.1690963 @ -0.000004920 0.000003088 0.000003179 0.000005918 -0.000014826 0.000003345 0.000036100 0.000006251 0.000001316 -0.000030018 -0.000034450 0.000002368 0.000031702 -0.000040829 -0.000003532 0.000001685 -0.000015595 0.000002262 0.000042047 0.000032189 -0.000015537 -0.000013981 -0.000013746 0.000005277 -0.000023870 -0.000012471 0.000004999 -0.000003748 0.000026902 0.000005706 0.000016575 0.000009788 -0.000002224 -0.000045204 -0.000049950 -0.000002610 -0.000007870 0.000022019 0.000006653 -0.000039008 0.000071044 -0.000005775 0.000015927 0.000004709 -0.000001526 0.000005070 -0.000006166 0.000000539 0.000005250 -0.000004549 -0.000002185 0.000000096 -0.000000190 -0.000000364 0.000008248 0.000016782 -0.000001890 250.44279999999992 AuxInfo=1/0/N:11,9,13,12,7,14,10,8,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s7;s2s8;s9;s3s10s11;s4;s5s6s13;s9;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000146986 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.44279999999992 0 1 AuxInfo=1/0/N:11,9,13,12,7,14,10,8,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s7;s2s8;s9;s3s10s11;s4;s5s6s13;s9;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10551.inp" -scrdir="/scratch/" chk=000146986-Freq.chk nprocshared=8 mem=21GB #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 000146986 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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| 0.000104 0.000039 0.011218 0.003519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.584955e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.2685498777 174 392 174 64 64 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 0 250.44279999999992 AuxInfo=1/0/N:11,9,13,12,7,14,10,8,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s7;s2s8;s9;s3s10s11;s4;s5s6s13;s9;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.242090 0.000000 5.607904 3.259676 0.000000 2.910238 5.171922 6.033526 0.000000 6.304284 8.792113 9.198065 3.625563 0.000000 4.634254 7.595026 8.806606 2.776298 2.334212 0.000000 2.775776 4.117795 4.638751 1.397197 4.784484 4.173474 0.000000 1.797684 2.788861 4.123094 2.390158 6.004019 4.957740 1.423365 0.000000 4.095521 4.630418 4.095873 2.492032 5.124889 5.118431 1.415354 2.450740 0.000000 2.802138 1.799565 2.814278 3.697788 7.236994 6.352630 2.459923 1.412635 2.830853 0.000000 4.619230 4.106603 2.773140 3.758721 6.522710 6.474093 2.448372 2.821806 1.409681 2.446932 0.000000 4.113265 2.797418 1.809856 4.223671 7.451078 6.997166 2.829219 2.444020 2.441092 1.416045 1.404883 0.000000 4.357172 6.497717 6.874638 1.454985 2.361993 2.493379 2.430731 3.716233 2.865500 4.889782 4.274652 5.106005 0.000000 4.927981 7.557393 8.302355 2.408329 1.404493 1.239413 3.714357 4.791188 4.368339 6.102560 5.772231 6.507350 1.523573 0.000000 4.964605 5.722887 4.933014 2.783082 4.547838 5.027968 2.188901 3.450157 1.092716 3.923348 2.160303 3.421683 2.563225 4.070348 0.000000 5.712307 4.960262 2.881843 4.660167 7.033374 7.280539 3.440488 3.914847 2.176109 3.433222 1.093078 2.162847 4.935343 6.458539 2.487660 0.000000 4.914690 6.783901 6.847584 2.129515 2.594764 3.181524 2.755607 4.085738 2.844345 5.117201 4.189263 5.151259 1.108700 2.151537 2.345224 4.716001 0.000000 4.910868 6.777889 6.842609 2.129180 2.593976 3.182688 2.752790 4.081392 2.842112 5.112001 4.185823 5.146492 1.108672 2.151916 2.345349 4.713226 1.798334 0.000000 6.854928 9.532534 10.119465 4.371277 0.994999 2.433298 5.622807 6.760293 6.070802 8.048927 7.475726 8.352715 3.247098 1.976803 5.533446 8.015813 3.515331 3.515058 0.000000 C8H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:11,9,13,12,7,14,10,8,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s7;s2s8;s9;s3s10s11;s4;s5s6s13;s9;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.9164171 0.2304941 0.1843911 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= 5671 NPrTT= 27801 LenC2= 4767 LenP2D= 15245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.27D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 163 163 163 163 163 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1912.52966212038 -1912.44966772132 0.079994399056 -1912.67787554581 -0.228207824485 -1912.38358960906 0.294285936749 -1912.73863632138 -0.355046712318 -1912.76652098008 -0.027884658708 -1912.76893736267 -0.002416382587 -1912.76910290618 -0.000165543510 -1912.76911083005 -0.000007923873 -1912.76911276037 -0.000001930318 -1912.76918555266 -0.000072792287 -1912.76918558710 -0.000000034439 -1912.76918539808 0.000000189014 -1912.76918591388 -0.000000515799 -1912.76918592173 -0.000000007843 -1912.76918592261 -0.000000000887 -1912.76918592278 -0.000000000168 -1912.76918592282 -0.000000000037 -1912.76918592281 0.000000000007 -1912.76918592 19 1.906537754572e+03 -6.820111696240e+03 1.853536205868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699657. IVT= 112132 IEndB= 112132 NGot= 2818572288 MDV= 2702552232 LenX= 2702552232 LenY= 2702521515 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= 15225 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118593530. 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= 15225 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= 1.17D-14 1.67D-09 XBig12= 3.19D+02 1.11D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.17D-14 1.67D-09 XBig12= 1.05D+02 2.95D+00. 57 vectors produced by pass 2 Test12= 1.17D-14 1.67D-09 XBig12= 8.44D-01 1.54D-01. 57 vectors produced by pass 3 Test12= 1.17D-14 1.67D-09 XBig12= 2.01D-03 4.80D-03. 55 vectors produced by pass 4 Test12= 1.17D-14 1.67D-09 XBig12= 8.87D-07 1.17D-04. 17 vectors produced by pass 5 Test12= 1.17D-14 1.67D-09 XBig12= 9.01D-11 1.23D-06. 2 vectors produced by pass 6 Test12= 1.17D-14 1.67D-09 XBig12= 2.54D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 302 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.791 2.416 141.691 0.057 -0.010 50.675 307.311 6.689 303.956 0.190 0.029 73.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT581S 2017-07-20T11:15:04.000+02:00 -100.72369 -100.72058 -100.71868 -18.83509 -18.82976 -18.79431 -10.06633 -10.00735 -10.00282 -9.99984 -9.99379 -9.99123 -9.94680 -9.94520 -9.20254 -9.19948 -9.19741 -7.02902 -7.02572 -7.02399 -7.01447 -7.01350 -7.01132 -7.01082 -7.00939 -7.00823 -1.04371 -1.01223 -0.96498 -0.85684 -0.80938 -0.79150 -0.77107 -0.73223 -0.69231 -0.67679 -0.60493 -0.57772 -0.55477 -0.51670 -0.48897 -0.47564 -0.46139 -0.45209 -0.43211 -0.42755 -0.41395 -0.40836 -0.38750 -0.38196 -0.37261 -0.36330 -0.34271 -0.32216 -0.32189 -0.30171 -0.29709 -0.29490 -0.28344 -0.28284 -0.26510 -0.25856 -0.23854 -0.21953 -0.07788 -0.07311 -0.07040 -0.06142 -0.01173 0.00693 0.01115 0.04254 0.06771 0.06838 0.08872 0.11441 0.12593 0.14468 0.15483 0.18573 0.19151 0.20414 0.22248 0.23257 0.23675 0.25570 0.25674 0.28049 0.28652 0.31566 0.32429 0.33022 0.34041 0.34599 0.35063 0.35654 0.36340 0.37633 0.38458 0.38572 0.40974 0.41553 0.43558 0.46024 0.47313 0.49374 0.50864 0.51102 0.52215 0.57160 0.57783 0.58529 0.60815 0.61082 0.61939 0.63382 0.64631 0.68099 0.68739 0.70998 0.71758 0.72134 0.75032 0.75075 0.75138 0.77538 0.83969 0.84211 0.86048 0.87125 0.89255 0.90075 0.94972 0.96906 0.98879 1.01805 1.02474 1.04389 1.08335 1.12528 1.15281 1.18899 1.21856 1.29771 1.39133 1.55217 1.63525 1.76868 5.83063 5.83579 5.86671 5.86859 5.88660 5.89592 5.89997 5.91179 5.97093 8.68780 8.85342 8.93268 22.20912 22.36647 22.50852 22.52540 22.54030 22.60330 22.65290 22.74734 41.42288 41.48933 41.52864 217.57609 217.76452 217.84856 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 C C H H H H H 0.049333 0.038424 -0.001254 -0.224294 -0.424007 -0.178586 0.503735 -0.314714 -0.327019 -0.033416 -0.221882 -0.112196 -0.340994 0.164080 0.259667 0.261461 0.253553 0.253632 0.394476 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 Cl Cl Cl O O O C C C C C C C C 0.049333 0.038424 -0.001254 -0.224294 -0.029531 -0.178586 0.503735 -0.314714 -0.067352 -0.033416 0.039580 -0.112196 0.166191 0.164080 0.00000 1.26330017e+00 -1.80684851e+00 -2.05554730e-03 1.83790794e+02 2.41631887e+00 1.41691337e+02 5.70550942e-02 -9.95565276e-03 5.06748684e+01 -0.3422 -0.0034 -0.0020 0.0010 4.5877 5.7855 23.9677 33.9959 72.1569 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 23.9586 33.9947 72.1568 79.0050 122.4645 129.3147 181.0571 201.2128 202.2928 235.5466 238.8577 324.6837 329.1902 375.0243 452.3011 471.1545 500.9826 515.8751 557.3891 576.1877 582.1537 628.1397 678.3258 725.3800 740.1458 793.3433 854.9947 880.4294 919.7720 1006.2274 1008.4142 1041.9182 1066.2040 1157.7089 1166.5362 1209.0039 1248.4810 1266.1133 1351.0851 1372.9804 1384.7793 1432.8243 1456.3695 1558.4966 1584.5757 1710.3305 2970.3450 3029.7952 3164.4163 3183.3923 3528.3043 14.3682 8.6378 10.6096 19.7007 5.4327 3.1048 18.4965 17.1508 19.4782 6.5478 10.8054 7.5817 26.8255 10.1078 7.2260 9.6316 3.9808 1.8262 6.2844 4.9683 5.4445 1.5164 9.2486 5.1395 9.5366 1.5156 8.2457 4.0889 1.3524 1.8619 5.8046 4.4300 4.1214 1.6792 1.8399 1.0748 2.2516 2.3231 4.6802 4.4263 2.0598 2.1330 1.2564 7.6636 7.5486 9.4754 1.0554 1.1044 1.0879 1.0969 1.0644 0.0049 0.0059 0.0325 0.0725 0.0480 0.0306 0.3572 0.4091 0.4696 0.2140 0.3632 0.4709 1.7127 0.8376 0.8710 1.2597 0.5887 0.2863 1.1504 0.9718 1.0871 0.3525 2.5073 1.5933 3.0781 0.5620 3.5514 1.8674 0.6741 1.1107 3.4778 2.8335 2.7604 1.3260 1.4752 0.9256 2.0678 2.1941 5.0336 4.9161 2.3272 2.5801 1.5700 10.9671 11.1671 16.3308 5.4862 5.9730 6.4186 6.5495 7.8070 0.6948 0.0056 0.8011 0.2496 0.0024 11.0782 0.1400 0.2102 0.0878 1.4322 0.0855 0.9787 0.4143 0.8713 38.8600 4.2749 1.1242 43.8352 4.4175 2.7630 16.8232 132.8960 38.9796 0.4424 51.1755 60.1078 7.7733 2.0030 0.0001 0.3591 362.0334 192.1882 0.3593 4.4444 13.4565 0.8535 172.4385 24.5180 36.8051 13.5223 3.4760 298.4149 5.5823 1.8581 49.1290 204.8260 37.9261 13.6910 5.3563 2.7284 42.9565 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 0.51 0.00 0.00 -0.73 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.09 0.06 0.05 0.08 -0.06 -0.05 0.08 0.00 0.00 0.33 0.00 0.00 -0.12 0.00 0.00 0.17 0.00 0.00 0.14 0.00 0.00 -0.28 0.00 0.00 0.34 0.00 0.00 0.15 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 -0.26 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 -0.37 0.00 0.00 -0.19 -0.15 -0.02 -0.14 0.15 0.02 -0.14 0.00 0.00 0.51 0.17 -0.16 0.00 0.11 0.06 0.00 -0.10 0.12 0.00 -0.03 -0.19 0.00 0.14 0.36 0.00 -0.32 0.19 0.00 -0.02 -0.18 0.00 0.04 -0.12 0.00 -0.09 -0.16 0.00 0.02 -0.03 0.00 -0.12 -0.07 0.00 -0.06 -0.01 0.00 0.05 -0.09 0.00 -0.06 0.14 0.00 -0.12 -0.19 0.00 -0.18 -0.05 0.00 0.13 -0.10 0.00 0.13 -0.09 -0.01 0.05 0.55 0.00 0.00 0.00 0.41 0.00 0.00 -0.46 0.00 0.00 0.35 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.03 0.00 0.00 -0.34 0.00 0.00 -0.07 -0.04 -0.13 -0.30 0.04 0.13 -0.30 0.00 0.00 0.16 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 0.24 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