Gaussian 09 GINC-KIMIK2075 CBGUSER 000186688 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.19426099999987 0 1 AuxInfo=1/0/N:14,15,11,12,13,10,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(11,12)/CRV:10.1,13.4/rA:33SSP4OOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1;s1s2s7;s2s8;s8;s4;s5;s12;s13;s8;s9;s10;s10;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29832.inp" -scrdir="/scratch/" chk=000186688.chk nprocshared=4 mem=3GB #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 000186688 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 3 4 5 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 10 4 5 6 7 12 13 9 20 10 11 16 17 18 19 21 22 23 14 24 25 15 26 27 28 29 30 31 32 33 1.8393 1.8498 1.8481 1.8172 1.6347 1.6564 1.4709 1.7465 1.4496 1.455 1.4262 1.0346 1.5154 1.5149 1.1202 1.1242 1.1079 1.1094 1.1002 1.098 1.0988 1.5166 1.1057 1.1116 1.516 1.1097 1.1073 1.0963 1.0992 1.1005 1.0971 1.1027 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 9 4 4 4 5 5 6 3 3 3 3 9 1 1 1 10 10 11 1 1 1 2 2 7 2 2 2 8 8 18 8 8 8 21 21 22 4 4 4 14 14 24 5 5 5 15 15 26 12 12 12 28 28 29 13 13 13 31 31 32 1 2 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 5 6 7 6 7 7 12 13 9 20 20 10 11 16 11 16 16 2 7 17 7 17 17 8 18 19 18 19 19 21 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 101.3595 99.9271 103.0053 111.5695 106.3351 118.5296 100.7862 115.1182 121.1117 116.4698 122.5616 119.9135 116.1164 107.3555 109.2265 105.2281 114.055 110.4192 110.1366 105.863 108.1222 109.4013 111.8612 107.5041 113.7834 109.2336 109.6299 107.2191 111.9278 111.9946 106.6951 112.4207 111.5001 111.9175 106.8499 106.709 107.1026 111.7004 110.439 100.1637 113.0946 111.7412 108.9498 112.0333 100.436 109.5301 112.1525 112.498 109.5351 111.1737 111.1295 112.8932 107.717 107.359 106.2826 111.0627 112.4683 112.0438 106.5078 107.1841 107.2472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 9 8 8 8 10 10 10 9 9 9 5 6 7 4 6 7 4 4 5 5 6 6 3 3 3 3 3 3 3 3 3 20 20 20 1 1 1 11 11 11 16 16 16 1 1 1 10 10 10 16 16 16 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 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-72.1393 47.1207 168.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 9591 NPrTT= 45516 LenC2= 8594 LenP2D= 26042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.12D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00181 0.00359 0.00470 0.00558 0.00575 0.00612 0.00870 0.00988 0.01203 0.01558 0.02630 0.04101 0.04330 0.04965 0.05189 0.05312 0.05620 0.05657 0.05680 0.05692 0.05718 0.05777 0.05817 0.05847 0.06378 0.06653 0.06786 0.07849 0.09305 0.09559 0.10717 0.11177 0.11658 0.11744 0.11926 0.13548 0.13877 0.13977 0.14745 0.15499 0.15742 0.15903 0.15923 0.15999 0.16002 0.16010 0.16018 0.16042 0.16069 0.16149 0.17090 0.17682 0.18988 0.20594 0.21254 0.22223 0.22633 0.22760 0.23159 0.23557 0.23946 0.25397 0.26565 0.29708 0.30720 0.30873 0.31027 0.31274 0.31692 0.32103 0.32537 0.32657 0.32686 0.32836 0.32943 0.33102 0.33419 0.33689 0.33755 0.33815 0.33848 0.33890 0.33999 0.34122 0.34296 0.37724 0.38859 0.39804 0.42160 0.42675 0.44450 0.76354 RFO step: Lambda=-1.09275756D-08. 1 2 0.00110566 0.00000087 0.00000036 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.61947 3.61509 3.62926 3.56613 3.26932 3.27973 2.99812 3.30143 2.82321 2.83251 2.72558 1.93531 2.90696 2.90263 2.09083 2.07423 2.08399 2.08557 2.08564 2.09359 2.08452 2.89299 2.09378 2.08488 2.89100 2.08350 2.08907 2.09141 2.08531 2.08443 2.09096 2.08552 2.08641 1.72071 1.64157 1.88689 1.91785 1.80112 2.01151 1.71188 2.11023 2.11481 2.05548 2.20414 2.02713 2.02628 1.86665 1.94636 1.80973 1.99116 1.90679 1.93327 1.88050 1.88792 1.91144 2.03505 1.83470 1.91163 1.89686 1.90507 1.85632 1.95027 1.94156 1.91103 1.92945 1.92274 1.93627 1.89446 1.89290 1.88685 1.94603 1.90939 1.79916 1.95131 1.94943 1.90221 1.93549 1.80306 1.90859 1.95969 1.93967 1.91241 1.91364 1.92969 1.93589 1.88984 1.89483 1.89899 1.91468 1.93193 1.93707 1.88744 1.88774 1.90375 0.45470 -1.73331 2.46889 0.09341 -2.12066 2.08010 -0.48637 1.63880 -2.52374 0.84653 -1.28450 2.93846 0.95010 -3.12431 -0.85138 1.97678 -0.17629 -2.44236 2.30672 -1.08699 0.37216 -3.02155 -1.82623 1.06325 -1.55334 0.61415 2.63610 1.52890 -2.65138 -0.61610 -2.53589 1.62603 -0.45358 0.85771 -1.26356 2.94002 -0.86250 1.24082 -2.90055 1.29819 -2.88168 -0.73986 -2.81070 -0.70739 1.43443 1.15687 -3.03250 -0.94380 -0.96023 1.13359 -3.06090 -3.12031 -1.02650 1.06220 -3.04410 -0.96166 1.14659 1.09540 -3.10535 -0.99709 -1.04144 1.04100 -3.13393 3.05323 -1.14843 0.96813 1.04601 3.12754 -1.03909 -1.10303 0.97849 3.09505 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 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 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00007 0.00023 -0.00001 0.00013 0.00000 -0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00026 -0.00007 -0.00017 -0.00013 0.00000 0.00014 0.00007 0.00000 -0.00008 0.00004 -0.00002 0.00002 0.00008 0.00000 -0.00003 -0.00003 -0.00003 0.00002 -0.00005 0.00016 -0.00010 -0.00007 0.00005 -0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00002 0.00001 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0.00002 0.00003 0.00006 0.00003 0.00003 0.00003 0.00005 0.00007 0.00007 0.00008 0.00006 0.00006 0.00007 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00007 0.00007 0.00007 0.00003 0.00005 0.00007 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00008 -0.00013 0.00024 -0.00004 0.00011 -0.00003 -0.00005 -0.00001 -0.00004 0.00004 0.00002 0.00000 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00010 0.00024 -0.00002 -0.00020 -0.00015 0.00001 0.00014 0.00010 -0.00001 -0.00017 0.00004 0.00001 0.00002 0.00005 0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00010 -0.00009 -0.00006 0.00005 -0.00001 0.00000 0.00006 -0.00003 -0.00004 0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00013 0.00003 -0.00007 -0.00007 -0.00007 0.00005 0.00006 -0.00002 -0.00006 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00008 0.00000 -0.00002 -0.00005 -0.00003 0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00006 -0.00005 -0.00007 0.00012 0.00023 0.00010 -0.00014 -0.00019 -0.00022 0.00008 0.00012 0.00007 -0.00022 -0.00025 -0.00023 -0.00011 -0.00017 -0.00026 0.00164 0.00104 0.00143 0.00083 0.00153 0.00093 0.00106 0.00108 0.00112 -0.00063 -0.00060 -0.00063 -0.00134 -0.00128 -0.00118 -0.00074 -0.00069 -0.00058 -0.00006 -0.00008 -0.00011 -0.00002 -0.00004 -0.00006 -0.00010 -0.00012 -0.00014 0.00015 0.00015 0.00015 0.00012 0.00012 0.00012 0.00021 0.00021 0.00021 0.00026 0.00025 0.00025 0.00018 0.00017 0.00017 0.00021 0.00020 0.00020 -0.00008 -0.00005 -0.00002 -0.00010 -0.00006 -0.00004 -0.00011 -0.00008 -0.00005 3.61939 3.61496 3.62951 3.56609 3.26944 3.27971 2.99807 3.30141 2.82317 2.83256 2.72560 1.93531 2.90700 2.90267 2.09083 2.07423 2.08399 2.08556 2.08564 2.09359 2.08452 2.89300 2.09378 2.08488 2.89100 2.08350 2.08906 2.09141 2.08532 2.08444 2.09096 2.08551 2.08641 1.72071 1.64147 1.88713 1.91783 1.80092 2.01136 1.71189 2.11037 2.11491 2.05547 2.20397 2.02717 2.02629 1.86666 1.94641 1.80976 1.99112 1.90676 1.93325 1.88050 1.88793 1.91154 2.03496 1.83464 1.91169 1.89685 1.90507 1.85638 1.95024 1.94152 1.91105 1.92943 1.92271 1.93629 1.89449 1.89290 1.88685 1.94616 1.90942 1.79909 1.95124 1.94936 1.90226 1.93555 1.80304 1.90853 1.95970 1.93967 1.91242 1.91363 1.92970 1.93597 1.88984 1.89480 1.89895 1.91466 1.93195 1.93706 1.88747 1.88771 1.90377 0.45464 -1.73336 2.46882 0.09353 -2.12043 2.08020 -0.48651 1.63861 -2.52396 0.84661 -1.28438 2.93853 0.94989 -3.12456 -0.85161 1.97667 -0.17645 -2.44263 2.30836 -1.08595 0.37359 -3.02072 -1.82470 1.06418 -1.55229 0.61523 2.63722 1.52827 -2.65198 -0.61674 -2.53723 1.62474 -0.45476 0.85697 -1.26425 2.93943 -0.86256 1.24073 -2.90066 1.29818 -2.88172 -0.73993 -2.81080 -0.70751 1.43428 1.15702 -3.03235 -0.94365 -0.96011 1.13371 -3.06078 -3.12011 -1.02629 1.06241 -3.04384 -0.96141 1.14685 1.09558 -3.10518 -0.99692 -1.04123 1.04121 -3.13373 3.05315 -1.14848 0.96811 1.04592 3.12747 -1.03912 -1.10314 0.97841 3.09500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.004225 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.172704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 3 4 5 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 10 4 5 6 7 12 13 9 20 10 11 16 17 18 19 21 22 23 14 24 25 15 26 27 28 29 30 31 32 33 1.9153 1.913 1.9205 1.8871 1.7301 1.7356 1.5865 1.747 1.494 1.4989 1.4423 1.0241 1.5383 1.536 1.1064 1.0976 1.1028 1.1036 1.1037 1.1079 1.1031 1.5309 1.108 1.1033 1.5299 1.1025 1.1055 1.1067 1.1035 1.103 1.1065 1.1036 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 9 4 4 4 5 5 6 3 3 3 3 9 1 1 1 10 10 11 1 1 1 2 2 7 2 2 2 8 8 18 8 8 8 21 21 22 4 4 4 14 14 24 5 5 5 15 15 26 12 12 12 28 28 29 13 13 13 31 31 32 1 2 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 5 6 7 6 7 7 12 13 9 20 20 10 11 16 11 16 16 2 7 17 7 17 17 8 18 19 18 19 19 21 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 98.5891 94.055 108.1109 109.8848 103.1967 115.2509 98.0833 120.9073 121.1696 117.7705 126.2878 116.1459 116.0975 106.951 111.5184 103.6897 114.085 109.2511 110.7684 107.7445 108.1701 109.5175 116.5997 105.1205 109.5285 108.682 109.1526 106.3591 111.7422 111.243 109.494 110.5493 110.165 110.9403 108.5446 108.4549 108.1084 111.4994 109.3998 103.0845 111.802 111.6939 108.9885 110.8954 103.3075 109.354 112.282 111.1351 109.5733 109.6437 110.5631 110.9182 108.28 108.5656 108.8043 109.7032 110.6915 110.9861 108.1424 108.1594 109.0768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 8 8 8 10 10 10 9 9 9 5 6 7 4 6 7 4 4 5 5 6 6 3 3 3 3 3 3 3 3 3 20 20 20 1 1 1 11 11 11 16 16 16 1 1 1 10 10 10 16 16 16 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 9 9 9 9 9 9 10 10 10 4 4 4 5 5 5 7 7 7 7 7 7 12 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 11 16 2 7 17 1 7 17 8 18 19 12 12 12 13 13 13 9 20 9 20 9 20 14 24 25 15 26 27 1 2 17 1 2 17 2 18 19 2 18 19 2 18 19 21 22 23 21 22 23 21 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 26.0526 -99.3111 141.4571 5.352 -121.5048 119.1807 -27.8671 93.8962 -144.5997 48.5023 -73.5967 168.3615 54.4369 -179.0097 -48.7805 113.2614 -10.1005 -139.9371 132.1654 -62.2797 21.3231 -173.122 -104.6352 60.9197 -89.0001 35.1882 151.0375 87.5993 -151.9128 -35.3002 -145.296 93.1644 -25.9884 49.143 -72.3967 168.4505 -49.4175 71.0936 -166.1895 74.3809 -165.108 -42.3911 -161.0415 -40.5303 82.1865 66.2837 -173.7495 -54.076 -55.017 64.9498 -175.3767 -178.7807 -58.8139 60.8596 -174.4141 -55.099 65.6949 62.7617 -177.9232 -57.1293 -59.6699 59.6452 -179.5609 174.9374 -65.8002 55.4698 59.9322 179.1946 -59.5353 -63.1991 56.0633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.19426099999987 AuxInfo=1/0/N:14,15,11,12,13,10,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(11,12)/CRV:10.1,13.4/rA:33SSP4OOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1;s1s2s7;s2s8;s8;s4;s5;s12;s13;s8;s9;s10;s10;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.950631 0.000000 4.162100 4.046579 0.000000 4.465247 5.276245 1.634735 0.000000 4.424996 3.993315 1.656380 2.575783 0.000000 5.358059 4.764073 1.470863 2.569768 2.689657 0.000000 2.664065 2.722566 1.746461 2.707111 2.622302 2.719267 0.000000 1.839296 2.722710 5.529238 6.142018 5.682412 6.540127 3.870196 0.000000 1.849844 1.848079 2.786639 3.655152 2.862206 3.923527 1.426211 2.853985 0.000000 2.709695 1.817215 5.288243 6.249066 5.517513 6.029223 3.633187 1.515428 2.806350 0.000000 2.741003 3.368793 6.383386 6.973557 6.163233 7.511638 4.893265 1.514914 3.611545 2.542251 0.000000 3.940605 5.444003 2.687528 1.449646 3.099127 3.916817 3.133791 5.751728 3.624541 6.204646 6.413235 0.000000 5.696180 4.617951 2.647427 3.720780 1.454959 3.008070 3.748286 6.730893 3.975263 6.337063 7.127058 4.444612 0.000000 4.476392 5.738716 3.315813 2.455033 2.910476 4.615648 3.920191 6.186269 4.003852 6.700732 6.516125 1.516552 4.105155 0.000000 5.859985 4.031009 3.218386 4.670219 2.463754 3.229842 3.860615 6.530091 4.014459 5.820342 6.971452 5.486126 1.515997 5.354378 0.000000 2.391687 3.693255 6.238306 6.704905 6.583435 7.197861 4.533809 1.120183 3.741178 2.176199 2.172137 6.264155 7.696365 6.853489 7.513468 0.000000 2.463207 2.434962 2.861438 3.628508 2.306196 4.142515 2.142693 3.518079 1.124209 3.630888 3.864067 3.448946 3.413209 3.391811 3.702977 4.492164 0.000000 3.093194 2.425341 5.326215 6.266009 5.866310 5.881024 3.641085 2.185816 3.228801 1.107859 3.482870 6.359579 6.697693 7.077785 6.139442 2.405180 4.233891 0.000000 3.703400 2.393061 6.236889 7.285970 6.330655 6.909541 4.648086 2.187853 3.755139 1.109434 2.701763 7.250202 7.004189 7.647397 6.329878 2.708039 4.439779 1.778871 0.000000 2.910962 2.920473 2.433682 3.302882 3.574492 2.971359 1.034631 3.863993 2.098487 3.456812 5.113193 3.818191 4.573840 4.811461 4.479025 4.338956 3.046347 3.154765 4.479792 0.000000 3.006821 3.009352 6.055510 6.759151 5.581358 7.195289 4.741736 2.185599 3.344463 2.798433 1.100218 6.257115 6.415584 6.157261 6.249872 3.108513 3.335462 3.870082 2.913922 5.135005 0.000000 3.735958 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8.234190 5.768264 8.395336 9.077632 2.179019 4.611533 1.103501 6.090011 8.699504 5.432392 8.244148 9.452842 5.409976 8.852607 10.129941 9.106650 3.111114 2.541585 4.505735 4.485618 1.791280 0.000000 5.151362 6.212609 3.357363 2.815465 2.674491 4.687733 4.016498 6.952324 4.469896 7.210056 7.606530 2.183152 3.605783 1.103031 4.961318 7.547885 3.925633 7.261406 8.232547 4.721884 7.283910 8.681899 7.614950 2.535210 3.108962 3.392964 3.908135 1.794120 1.794181 0.000000 7.082699 5.263087 4.482897 5.867044 3.448707 4.295677 5.378436 7.768618 5.275891 7.135178 8.033513 6.713108 2.169378 6.584256 1.106490 8.781256 4.621752 7.474433 7.610807 6.261340 7.172460 8.746013 8.626334 6.786355 7.707632 2.539263 2.544931 7.500185 6.750816 5.716078 0.000000 5.896095 3.843037 3.260377 4.882362 2.804573 2.936905 3.963879 6.459946 3.994150 5.648124 6.959552 5.874721 2.179798 6.148851 1.103608 7.407863 3.650845 5.853152 6.157013 4.732083 6.238088 7.632249 7.664940 5.836070 6.805728 3.111046 2.513059 7.109196 6.437951 5.442350 1.789621 0.000000 5.508586 3.828032 3.930627 5.426493 2.727276 4.259781 4.291440 6.146777 3.816501 5.682780 6.304516 6.022113 2.183872 6.008859 1.104078 7.193849 3.064889 6.171314 6.188750 5.232684 5.427402 7.056258 6.857939 5.822475 7.078889 2.555029 3.106410 6.801005 6.460567 5.087588 1.790194 1.798170 0.000000 0.6005418 0.2656952 0.2213839 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 45516 LenC2= 8440 LenP2D= 25267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.62D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1731.87779228374 -1731.80720117948 0.070591104251 -1732.19143962549 -0.384238446005 -1732.30214325374 -0.110703628251 -1732.39512592585 -0.092982672109 -1732.39830907022 -0.003183144369 -1732.39887497213 -0.000565901912 -1732.39898029193 -0.000105319800 -1732.39898382351 -0.000003531582 -1732.39893632566 0.000047497856 -1732.39893609058 0.000000235078 -1732.39893659832 -0.000000507741 -1732.39893678702 -0.000000188697 -1732.39893682504 -0.000000038023 -1732.39893682571 -0.000000000672 -1732.39893682571 -0.000000000003 -1732.39893682574 -0.000000000028 -1732.39893683 17 1.727629049767e+03 -7.229647427761e+03 2.201829737277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26464285e+00 3.57315520e-01 -1.25304427e+00 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 16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005655625 -0.040221211 -0.012320613 -0.009972645 0.046872653 0.003129038 0.066161321 -0.024785093 -0.059030890 -0.016914511 -0.026357898 0.001565542 0.001049595 0.008569140 -0.020633565 -0.044670871 0.031435864 0.115992443 -0.011620274 0.001561719 0.003339436 0.016622078 -0.007396926 -0.005211733 -0.001034850 0.001413942 -0.007325290 0.022206367 -0.003464280 0.017862007 0.006452327 0.007520371 -0.012878870 -0.006362685 -0.023400521 -0.005974757 -0.011982969 0.016130256 -0.015070642 -0.001622389 0.005084571 -0.011307780 0.003956160 0.007108294 0.010697570 -0.005770259 0.006631178 -0.000581325 0.005470417 -0.006045699 0.017248932 -0.000458384 -0.001682448 -0.003120451 -0.002831674 -0.001972310 -0.002362798 -0.008572393 0.000733212 -0.007768711 -0.003599383 0.001823289 0.002240231 0.006914254 0.002217378 0.000957375 -0.000124051 -0.003810837 -0.000683817 0.001371377 0.000150714 -0.000464690 0.005457626 0.002257065 -0.007143219 -0.003095787 0.003856162 0.006197466 0.000720153 0.001987625 0.000099023 0.001766877 -0.005881125 -0.004038728 -0.003347276 -0.001629093 0.001696230 0.001770963 -0.000198527 0.001067079 -0.003997116 0.004825675 -0.001722845 -0.001049117 -0.003109428 -0.000099629 0.002762744 -0.000223711 -0.004352020 0.115992443 0.018736680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1732.44050972358 -1732.44052692210 -0.000017198518 -1732.44052411540 0.000002806706 -1732.44052735595 -0.000003240556 -1732.44052742234 -0.000000066386 -1732.44052743387 -0.000000011536 -1732.44052743490 -0.000000001027 -1732.44052743496 -0.000000000056 -1732.44052743496 -0.000000000008 -1732.44052743 9 1.726256680895e+03 -7.101907549858e+03 2.139003296422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.089747 -88.084146 -76.510024 -18.794605 -18.787885 -18.741652 -14.030255 -9.997986 -9.960228 -9.956502 -9.954977 -9.942853 -9.897184 -9.890891 -9.889827 -7.690442 -7.685060 -6.479017 -5.713959 -5.709199 -5.708293 -5.704232 -5.699401 -5.693795 -4.695914 -4.694825 -4.694712 -0.967054 -0.928092 -0.877737 -0.852111 -0.773401 -0.698842 -0.687097 -0.685671 -0.672008 -0.621324 -0.597454 -0.570562 -0.559755 -0.531073 -0.520108 -0.468015 -0.464453 -0.437884 -0.431001 -0.426164 -0.418902 -0.414810 -0.390873 -0.384349 -0.377218 -0.368781 -0.360792 -0.351328 -0.344391 -0.344101 -0.333758 -0.332308 -0.327295 -0.321291 -0.305805 -0.298047 -0.290086 -0.275673 -0.263479 -0.251512 -0.248498 -0.235728 -0.226922 -0.209233 -0.196227 -0.049873 -0.040497 -0.007819 0.012373 0.020245 0.022938 0.038174 0.053566 0.078169 0.089770 0.093207 0.097663 0.104834 0.107510 0.112183 0.117538 0.120669 0.123717 0.135301 0.142712 0.158860 0.162787 0.167794 0.171292 0.173508 0.174116 0.182752 0.187242 0.189994 0.193063 0.200740 0.203488 0.207913 0.238507 0.257305 0.259576 0.263707 0.269698 0.273501 0.279716 0.288149 0.292354 0.303243 0.305123 0.309914 0.324301 0.330821 0.341936 0.347876 0.366248 0.386099 0.402067 0.413185 0.420809 0.433267 0.436407 0.438490 0.455866 0.470724 0.502879 0.533780 0.535028 0.554285 0.574307 0.575163 0.592528 0.621663 0.635063 0.655313 0.678314 0.695425 0.726444 0.771467 0.789586 0.797055 0.810873 0.817537 0.850662 0.860554 0.872999 0.884085 0.895528 0.905647 0.921555 0.943406 0.960587 0.964981 0.979133 1.004607 1.021248 1.035786 1.060939 1.067187 1.076044 1.081454 1.087183 1.091680 1.102912 1.114429 1.126695 1.145059 1.148470 1.175538 1.206344 1.249091 1.252708 1.289245 1.383162 1.530273 1.572467 1.719863 4.635481 4.678765 4.748220 5.129972 5.143153 5.147109 5.170125 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74108 1.22730 0.97838 1.00809 1.07533 0.86014 1.78840 1.80214 1.80374 0.21272 0.21098 0.21070 0.56811 0.73930 0.75933 0.32065 0.71214 0.75720 0.74108 1.22730 0.97822 1.00831 1.07741 0.85475 1.79043 1.79676 1.80726 0.21244 0.21181 0.20989 0.59315 0.67015 0.80808 0.38576 0.56919 0.82712 0.74225 1.22732 0.95397 1.02730 1.03737 0.21929 1.82920 1.82848 1.83114 0.16604 0.16573 0.16450 0.54907 0.54129 0.58091 0.29873 0.28284 0.13964 1.13247 0.85932 0.94286 0.94892 1.24021 1.05823 1.09126 0.49527 0.35479 0.36235 1.13243 0.85940 0.93586 0.95644 1.21377 1.05610 1.12810 0.46635 0.34084 0.45906 1.13273 0.85902 0.96882 1.00550 1.18616 1.16183 0.96211 0.48507 0.47138 0.35530 1.15922 0.83123 0.80750 0.78074 0.94553 1.04953 1.10171 0.23518 0.33851 0.40034 1.17448 0.81410 0.72052 0.69453 0.80405 0.90003 0.85746 0.17056 0.20110 0.07391 1.17453 0.81415 0.70742 0.89171 0.86343 0.82974 0.82888 0.15461 0.17761 0.21315 1.17437 0.81418 0.71818 0.77114 0.85443 0.88732 0.89035 0.18993 0.19781 0.14117 1.17426 0.81436 0.72650 0.66370 0.91077 0.89883 0.89590 0.18046 0.16776 0.17529 1.17447 0.81419 0.75127 0.60336 0.94974 0.88611 0.72862 0.13238 0.14939 0.05907 1.17448 0.81426 0.75197 0.60060 0.84736 0.74621 0.96671 0.11310 0.04245 0.19083 1.17424 0.81441 0.72849 0.67276 0.89653 0.92965 0.89182 0.16798 0.21662 0.15785 1.17423 0.81440 0.72847 0.67398 0.90399 0.88200 0.93241 0.17860 0.14102 0.21538 0.51049 0.21326 0.50570 0.14494 0.51027 0.21391 0.50661 0.22819 0.48322 0.15880 0.50529 0.25078 0.50865 0.28295 0.50911 0.25708 0.51125 0.26443 0.51445 0.25892 0.51530 0.25985 0.51183 0.24982 0.50680 0.28354 0.50834 0.26012 0.50769 0.24517 0.50645 0.27793 0.50639 0.23814 0.50860 0.27035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S P O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.224276 0.230916 1.414930 -0.485689 -0.548343 -0.587924 -0.649499 -0.410740 -0.655250 -0.638862 -0.607826 -0.248584 -0.247963 -0.650334 -0.644483 0.276253 0.349360 0.275828 0.265200 0.357981 0.243930 0.208399 0.233812 0.224316 0.226624 0.224844 0.238355 0.209663 0.231542 0.247133 0.215625 0.255464 0.221045 0.00000 9.99997731e-01 -8.63536946e-02 -1.29741438e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5417 -0.2195 -3.2977 4.1693 -98.9835 -107.3960 -127.1153 -5.9305 11.6755 0.5458 12.1814 3.7689 -15.9503 -5.9305 11.6755 0.5458 54.4904 -14.5778 -35.2552 -27.5604 12.7017 -24.7616 24.6769 -6.9355 -4.9088 -15.8822 -4016.4861 -1539.4946 -1117.2906 -248.6246 335.6067 -221.6130 -147.5517 365.1368 -175.9809 -938.5740 -938.9582 -432.3806 -15.8766 120.3836 -70.7030 0 -1732.4405274 5.215E-9 1.073E-5 9.0565649,2.8021119,-11.8586767,-4.4091493,8.6804726,0.405759 C01[X(C8H18N1O3P1S2)] 0.9999977 -0.0863537 -1.2974144 @ 0.000005783 0.000004048 0.000005770 0.000018742 0.000012601 0.000019755 0.000000324 0.000041875 0.000016536 0.000000363 -0.000025008 -0.000010171 -0.000008733 -0.000014610 0.000000250 0.000007250 0.000009378 -0.000024108 0.000009373 0.000003180 0.000017744 -0.000012144 -0.000020746 -0.000008376 -0.000021333 -0.000034301 -0.000026953 -0.000007773 0.000006581 0.000010290 0.000009006 -0.000001674 -0.000003945 -0.000008112 0.000008966 0.000023565 0.000005999 0.000020835 -0.000000708 0.000004367 -0.000002987 0.000001335 0.000005545 0.000004000 0.000002080 0.000000378 -0.000006357 0.000006241 0.000001859 -0.000000085 -0.000000601 -0.000002128 -0.000004310 0.000000353 0.000002525 -0.000007994 -0.000002874 -0.000008037 -0.000002513 0.000001393 0.000001778 -0.000011227 -0.000001074 0.000001570 -0.000014536 0.000000261 0.000000436 -0.000011868 0.000000160 -0.000003964 -0.000001107 0.000000415 -0.000010486 0.000005165 0.000004390 0.000004673 0.000006023 -0.000006669 0.000003133 0.000004949 -0.000005892 -0.000004494 0.000001790 0.000003586 -0.000005936 0.000008441 0.000004309 -0.000004144 0.000005370 -0.000001954 0.000005301 0.000006509 -0.000010270 0.000004449 0.000006032 -0.000006813 0.000004432 0.000003579 -0.000008026 253.19426099999987 AuxInfo=1/0/N:14,15,11,12,13,10,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(11,12)/CRV:10.1,13.4/rA:33SSP4OOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1;s1s2s7;s2s8;s8;s4;s5;s12;s13;s8;s9;s10;s10;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000186688 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H18NO3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.19426099999987 0 1 AuxInfo=1/0/N:14,15,11,12,13,10,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(11,12)/CRV:10.1,13.4/rA:33SSP4OOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1;s1s2s7;s2s8;s8;s4;s5;s12;s13;s8;s9;s10;s10;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30884.inp" -scrdir="/scratch/" chk=000186688-Freq.chk nprocshared=4 mem=3GB #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 000186688 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000058 0.090514 0.030065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.118077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.2069917883 210 468 210 72 72 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.19426099999987 AuxInfo=1/0/N:14,15,11,12,13,10,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(11,12)/CRV:10.1,13.4/rA:33SSP4OOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1;s1s2s7;s2s8;s8;s4;s5;s12;s13;s8;s9;s10;s10;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.096375 0.000000 4.351747 4.040949 0.000000 4.934369 5.494538 1.730052 0.000000 4.500686 4.156667 1.735559 2.805710 0.000000 5.610716 4.556359 1.586536 2.716127 2.806863 0.000000 2.731441 2.872150 1.747040 2.724932 2.630021 2.901148 0.000000 1.915339 2.790566 5.594939 6.466427 5.829391 6.531752 3.897889 0.000000 1.913023 1.920523 2.848692 3.973846 2.945281 3.958605 1.442316 2.902176 0.000000 2.784406 1.887112 5.153281 6.276426 5.599308 5.750219 3.581241 1.538296 2.786068 0.000000 2.861132 3.388657 6.602914 7.575452 6.478557 7.573062 5.023207 1.536008 3.759889 2.579570 0.000000 4.582442 5.943960 2.810789 1.493975 3.340812 4.114982 3.175541 6.351471 4.143618 6.518614 7.380439 0.000000 5.838401 4.896780 2.771830 3.875126 1.498902 3.122092 3.929682 6.973706 4.144053 6.577768 7.479614 4.604389 0.000000 5.400498 6.728993 3.584946 2.500414 3.410972 4.870208 4.217731 7.252520 4.909883 7.528442 8.059106 1.530907 4.423754 0.000000 6.000919 4.303856 3.515369 4.988544 2.494573 3.540202 4.288203 6.743366 4.180966 6.149249 7.096940 5.797326 1.529855 5.802953 0.000000 2.428116 3.755907 6.234301 6.907228 6.651720 7.166493 4.489987 1.106420 3.739025 2.170910 2.188315 6.702534 7.878013 7.711626 7.735672 0.000000 2.503502 2.448055 2.918571 4.068827 2.354293 4.120915 2.084102 3.626413 1.097634 3.659907 4.132088 4.155238 3.466464 4.579057 3.557372 4.548798 0.000000 3.076678 2.478493 4.950450 5.931604 5.729766 5.429733 3.395196 2.199851 3.052051 1.102800 3.523587 6.259791 6.769255 7.436072 6.466334 2.420203 4.084193 0.000000 3.782594 2.439755 6.092466 7.306796 6.481396 6.535828 4.607680 2.194222 3.769842 1.103634 2.733692 7.606806 7.325315 8.595637 6.705761 2.675949 4.538298 1.801799 0.000000 2.856485 3.227562 2.382815 2.994466 3.591600 3.249826 1.024121 3.823324 2.104437 3.438435 5.158405 3.435325 4.859039 4.719176 5.188679 4.191787 2.981073 2.956189 4.470135 0.000000 3.107626 2.960031 6.302043 7.430914 5.952638 7.230714 4.892050 2.183466 3.499981 2.807948 1.103672 7.325833 6.799385 7.868638 6.298200 3.104621 3.638249 3.867565 2.943964 5.224858 0.000000 3.848045 3.945162 7.474467 8.506154 7.429454 8.316987 5.880053 2.181735 4.668599 2.880545 1.107882 8.382879 8.365691 9.123086 7.851991 2.524840 5.107902 3.795782 2.609598 5.921208 1.795345 0.000000 3.002307 4.288233 7.076169 7.871313 6.849085 8.201006 5.505530 2.187968 4.266220 3.530052 1.103081 7.467493 7.920989 8.042588 7.683906 2.547148 4.516422 4.364260 3.789936 5.661151 1.790437 1.789938 0.000000 3.528363 5.244401 2.891059 2.135232 3.346571 4.362899 2.621629 5.338435 3.374397 5.650634 6.354276 1.107979 4.782280 2.198009 5.783228 5.665473 3.483727 5.454486 6.749619 2.861384 6.367708 7.361009 6.400395 0.000000 5.209453 6.746719 3.618700 2.048284 4.391276 4.721675 3.911985 6.932418 4.984029 7.115928 8.062560 1.103273 5.606914 2.193072 6.805090 7.131022 5.137578 6.723193 8.209554 3.913619 8.123773 9.029790 8.118342 1.800088 0.000000 6.251876 5.617623 3.602375 4.419423 2.055014 4.147431 4.664507 7.498489 4.736129 7.281710 7.862499 4.874753 1.102540 4.346384 2.198897 8.418318 3.883482 7.560726 8.039054 5.635595 7.137268 8.796983 8.183907 5.077873 5.902215 0.000000 6.555908 5.582412 2.825156 3.715328 2.137074 2.743049 4.324927 7.711936 4.839127 7.206701 8.353773 4.677929 1.105486 4.539412 2.186816 8.555904 4.325357 7.254675 7.966013 5.132758 7.730627 9.220491 8.830576 5.071237 5.558992 1.803981 0.000000 5.600854 7.348853 4.558721 3.450709 4.318982 5.917034 4.915982 7.508805 5.461305 7.987404 8.245014 2.169713 5.370826 1.106724 6.712514 7.884244 5.129745 7.928463 9.064727 5.351192 8.128786 9.326239 8.081417 2.553407 2.529397 5.177994 5.577336 0.000000 6.418404 7.505439 3.973055 2.727182 3.876287 4.989371 4.939033 8.234191 5.768265 8.395337 9.077632 2.179019 4.611532 1.103501 6.090012 8.699505 5.432392 8.244149 9.452843 5.409977 8.852607 10.129942 9.106650 3.111115 2.541585 4.505736 4.485618 1.791281 0.000000 5.151362 6.212609 3.357363 2.815464 2.674490 4.687733 4.016498 6.952324 4.469895 7.210056 7.606529 2.183153 3.605782 1.103032 4.961318 7.547886 3.925633 7.261406 8.232547 4.721884 7.283909 8.681900 7.614950 2.535211 3.108963 3.392964 3.908134 1.794121 1.794182 0.000000 7.082700 5.263087 4.482897 5.867044 3.448707 4.295678 5.378436 7.768618 5.275891 7.135178 8.033513 6.713107 2.169378 6.584256 1.106490 8.781257 4.621752 7.474433 7.610807 6.261340 7.172460 8.746013 8.626334 6.786355 7.707632 2.539263 2.544931 7.500185 6.750816 5.716077 0.000000 5.896095 3.843036 3.260377 4.882362 2.804573 2.936905 3.963879 6.459945 3.994149 5.648124 6.959551 5.874720 2.179799 6.148852 1.103608 7.407862 3.650845 5.853152 6.157013 4.732083 6.238087 7.632249 7.664940 5.836069 6.805728 3.111047 2.513059 7.109196 6.437951 5.442349 1.789621 0.000000 5.508586 3.828032 3.930627 5.426492 2.727276 4.259781 4.291440 6.146777 3.816500 5.682780 6.304516 6.022112 2.183872 6.008859 1.104078 7.193849 3.064889 6.171315 6.188750 5.232685 5.427401 7.056258 6.857939 5.822475 7.078890 2.555029 3.106409 6.801005 6.460567 5.087587 1.790194 1.798171 0.000000 C8H18NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.19426099999987 AuxInfo=1/0/N:14,15,11,12,13,10,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(11,12)/CRV:10.1,13.4/rA:33SSP4OOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1;s1s2s7;s2s8;s8;s4;s5;s12;s13;s8;s9;s10;s10;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005418 0.2656952 0.2213839 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= 9591 NPrTT= 45516 LenC2= 8440 LenP2D= 25267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.62D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1731.90688836284 -1731.59386952227 0.313018840568 -1732.00399058250 -0.410121060228 -1731.27298594475 0.731004637749 -1732.41994620223 -1.146960257484 -1732.43396683595 -0.014020633723 -1732.44004481096 -0.006077975008 -1732.44045957754 -0.000414766576 -1732.44051275900 -0.000053181463 -1732.44052214493 -0.000009385928 -1732.44044055492 0.000081590009 -1732.44044071978 -0.000000164857 -1732.44044084821 -0.000000128436 -1732.44044123680 -0.000000388590 -1732.44044132804 -0.000000091239 -1732.44044132965 -0.000000001613 -1732.44044132985 -0.000000000197 -1732.44044132988 -0.000000000029 -1732.44044132987 0.000000000011 -1732.44044133 19 1.726257059008e+03 -7.101908382725e+03 2.139003890599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139744. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.94D-15 1.00D-09 XBig12= 2.27D+02 3.45D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.94D-15 1.00D-09 XBig12= 7.85D+01 1.39D+00. 99 vectors produced by pass 2 Test12= 9.94D-15 1.00D-09 XBig12= 2.99D-01 8.51D-02. 99 vectors produced by pass 3 Test12= 9.94D-15 1.00D-09 XBig12= 9.13D-05 8.47D-04. 61 vectors produced by pass 4 Test12= 9.94D-15 1.00D-09 XBig12= 4.03D-09 7.36D-06. 6 vectors produced by pass 5 Test12= 9.94D-15 1.00D-09 XBig12= 3.94D-13 6.89D-08. 1 vectors produced by pass 6 Test12= 9.94D-15 1.00D-09 XBig12= 1.45D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 464 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.876 -0.154 165.421 2.739 4.074 127.570 302.922 -5.060 304.576 0.987 21.581 234.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1832.200S 2017-10-13T11:06:38.000+02:00 -88.08971 -88.08415 -76.51002 -18.79458 -18.78790 -18.74164 -14.03026 -9.99798 -9.96023 -9.95650 -9.95496 -9.94285 -9.89718 -9.89090 -9.88982 -7.69041 -7.68506 -6.47901 -5.71393 -5.70917 -5.70830 -5.70423 -5.69937 -5.69380 -4.69591 -4.69482 -4.69471 -0.96705 -0.92809 -0.87773 -0.85211 -0.77339 -0.69884 -0.68710 -0.68567 -0.67200 -0.62132 -0.59745 -0.57056 -0.55976 -0.53108 -0.52010 -0.46801 -0.46445 -0.43788 -0.43100 -0.42617 -0.41890 -0.41481 -0.39087 -0.38435 -0.37721 -0.36878 -0.36079 -0.35133 -0.34439 -0.34410 -0.33375 -0.33231 -0.32730 -0.32129 -0.30580 -0.29805 -0.29008 -0.27567 -0.26347 -0.25150 -0.24849 -0.23572 -0.22692 -0.20922 -0.19623 -0.04987 -0.04047 -0.00780 0.01236 0.02026 0.02295 0.03818 0.05361 0.07817 0.08983 0.09323 0.09767 0.10484 0.10751 0.11217 0.11754 0.12068 0.12371 0.13531 0.14272 0.15888 0.16278 0.16780 0.17129 0.17351 0.17412 0.18275 0.18724 0.19000 0.19306 0.20074 0.20349 0.20791 0.23855 0.25735 0.25957 0.26371 0.26968 0.27350 0.27970 0.28813 0.29237 0.30325 0.30510 0.30991 0.32430 0.33083 0.34194 0.34788 0.36628 0.38612 0.40207 0.41321 0.42082 0.43331 0.43645 0.43849 0.45591 0.47075 0.50292 0.53379 0.53503 0.55429 0.57430 0.57516 0.59252 0.62167 0.63509 0.65530 0.67834 0.69546 0.72643 0.77149 0.78962 0.79708 0.81091 0.81755 0.85068 0.86055 0.87302 0.88410 0.89551 0.90565 0.92157 0.94341 0.96059 0.96499 0.97913 1.00462 1.02125 1.03581 1.06095 1.06718 1.07604 1.08146 1.08718 1.09168 1.10291 1.11443 1.12670 1.14506 1.14847 1.17554 1.20636 1.24911 1.25271 1.28924 1.38318 1.53028 1.57246 1.71985 4.63549 4.67879 4.74822 5.13000 5.14323 5.14709 5.17013 5.23386 5.24744 6.22782 7.35684 7.42726 22.45707 22.46710 22.48421 22.50546 22.59941 22.61405 22.62059 22.62568 31.43953 41.44528 41.48822 41.53415 166.58415 191.58801 191.66814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S P O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.224433 0.230769 1.415401 -0.485575 -0.548542 -0.588055 -0.649825 -0.410743 -0.654958 -0.638867 -0.607873 -0.248900 -0.247948 -0.650195 -0.644384 0.276262 0.349230 0.275827 0.265207 0.357989 0.243921 0.208407 0.233812 0.224405 0.226672 0.224822 0.238375 0.209646 0.231530 0.247101 0.215633 0.255386 0.221034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S P O O O N C C C C C C C C 0.224433 0.230769 1.415401 -0.485575 -0.548542 -0.588055 -0.291836 -0.134481 -0.305728 -0.097833 0.078268 0.202177 0.215249 0.038083 0.047669 0.00000 1.16831924e+00 -6.79441417e-01 -9.29578874e-01 1.97875701e+02 -1.54302969e-01 1.65420527e+02 2.73865151e+00 4.07416579e+00 1.27570088e+02 -19.8834 -17.8077 -14.8037 -0.0022 -0.0019 -0.0016 4.8359 7.8009 13.2630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.1278 -9.2246 8.5950 27.8363 38.5782 55.1276 86.9511 117.4285 131.5190 162.7782 173.5418 187.0178 192.6202 231.4785 232.4319 247.5656 286.5005 298.9855 315.5895 333.0564 344.4300 376.8995 384.9726 401.8142 419.3229 471.1436 516.6247 544.4812 574.7817 584.9974 653.8627 668.2765 677.9390 710.1998 795.9654 807.2205 811.6084 854.3941 861.5183 867.3770 905.3154 1001.7325 1008.1376 1012.8258 1047.1525 1054.3862 1087.4809 1092.0065 1093.9761 1099.3140 1127.4368 1143.2595 1144.9906 1170.1905 1209.1482 1252.8507 1268.2660 1269.1777 1276.8889 1309.2394 1348.9930 1352.1633 1386.9349 1389.8480 1390.4692 1408.5908 1431.5677 1458.9596 1461.4349 1463.5900 1463.6627 1471.3532 1472.6853 1480.3751 1488.1005 2977.9169 2986.4155 2988.1766 2993.3557 3016.3911 3016.8095 3030.8063 3072.2982 3075.0215 3082.1411 3082.4823 3084.7885 3097.7096 3103.7226 3109.6820 3110.7399 3122.5535 3530.4183 4.4136 3.4101 3.7717 3.4672 3.6866 3.2367 3.3355 4.4967 3.3523 3.2605 4.9344 2.6571 3.8833 1.0768 1.3136 1.4848 3.9097 4.1312 3.4908 3.1030 2.8756 4.3377 6.4972 6.4558 3.8316 4.6413 4.6858 1.8515 5.8881 4.9817 6.2499 5.1247 3.7564 5.9435 1.1442 2.0157 1.6490 2.1323 3.5146 3.8153 1.8118 1.4085 2.8275 3.0035 1.4476 13.4118 1.3049 2.2685 2.2377 4.2187 1.1906 1.5378 1.5479 1.7019 1.3849 1.2436 1.1238 1.1277 1.1218 1.3806 1.2171 1.2154 1.2112 1.2330 1.2276 1.1846 1.0869 1.0416 1.0496 1.0570 1.0519 1.0763 1.0477 1.0560 1.0545 1.0383 1.0360 1.0397 1.0595 1.0604 1.0669 1.0748 1.1021 1.0960 1.1039 1.0974 1.0969 1.1075 1.1011 1.1053 1.1026 1.0866 1.0755 0.0009 0.0002 0.0002 0.0016 0.0032 0.0058 0.0149 0.0365 0.0342 0.0509 0.0876 0.0548 0.0849 0.0340 0.0418 0.0536 0.1891 0.2176 0.2048 0.2028 0.2010 0.3630 0.5673 0.6141 0.3969 0.6070 0.7369 0.3234 1.1461 1.0045 1.5743 1.3484 1.0172 1.7663 0.4271 0.7739 0.6400 0.9171 1.5369 1.6912 0.8749 0.8327 1.6931 1.8153 0.9352 8.7849 0.9093 1.5938 1.5779 3.0038 0.8916 1.1842 1.1956 1.3731 1.1930 1.1501 1.0650 1.0702 1.0776 1.3943 1.3050 1.3092 1.3727 1.4033 1.3984 1.3849 1.3124 1.3063 1.3208 1.3340 1.3278 1.3728 1.3388 1.3636 1.3758 5.4252 5.4437 5.4699 5.5933 5.6845 5.7207 5.8170 6.1290 6.1061 6.1783 6.1433 6.1501 6.2617 6.2493 6.2973 6.2863 6.2423 7.8976 0.8453 0.1559 2.4382 0.3350 1.7135 0.6815 0.3374 0.1155 1.3143 1.3426 1.0095 13.1653 4.9383 0.0815 1.0065 6.7331 17.5061 14.7155 2.3363 2.2749 4.6098 2.8277 20.3693 47.2264 15.6999 33.2837 6.8442 33.5691 45.5543 11.6159 84.4005 75.1711 19.6865 70.2863 11.1095 85.0402 40.4067 1.1338 98.9272 182.4780 12.7681 17.4378 180.7768 95.1882 0.9946 105.7445 7.9757 63.0016 14.3445 304.2681 17.4011 5.0023 10.4423 3.9898 15.7313 12.5773 1.3799 9.7103 22.9135 12.5434 9.7475 8.2121 25.1932 28.6959 25.6045 88.1291 10.5863 8.8164 8.3999 12.3986 9.9097 1.5987 7.9092 18.5674 10.2652 37.3858 15.2752 21.2081 28.6513 34.1122 6.1930 29.6458 7.8125 24.1678 0.8356 43.4433 29.9756 7.8454 14.4977 29.4233 31.1946 4.9288 30.8901 16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.01 -0.01 0.10 -0.02 0.17 0.00 0.04 -0.02 0.01 0.03 -0.01 0.06 0.00 -0.03 -0.06 0.05 -0.06 0.00 0.06 0.05 0.01 -0.06 -0.09 0.03 0.06 0.08 0.12 -0.12 0.01 -0.06 -0.01 -0.12 0.04 0.02 0.02 -0.07 -0.10 -0.11 0.06 -0.02 0.01 -0.24 0.02 -0.03 0.03 -0.11 -0.18 0.04 0.13 0.09 0.17 -0.17 0.00 0.15 -0.16 -0.01 -0.02 0.06 0.06 -0.09 0.03 -0.04 -0.03 -0.05 -0.18 -0.13 0.03 -0.18 0.05 0.03 0.04 0.05 0.02 0.03 0.05 -0.15 -0.14 -0.15 -0.20 -0.20 0.08 -0.03 0.03 0.06 -0.03 -0.01 0.06 -0.03 -0.01 -0.32 -0.06 -0.12 -0.38 0.09 0.01 -0.15 0.12 0.08 -0.01 0.05 -0.08 0.00 0.00 0.13 -0.01 -0.02 0.01 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