Gaussian 09 GINC-KIMIK2067 CBGUSER 000259042 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,10,6,7,9,5,8,4,11,3,2,1/CRV:10.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s1s2s3;s10;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3539.inp" -scrdir="/scratch/" chk=000259042.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 000259042 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 16 16 14 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 13 11 4 8 11 5 9 14 6 15 16 7 17 18 8 19 20 21 22 10 23 24 12 25 26 27 28 29 30 31 32 1.3922 1.453 1.2158 1.5004 1.4937 1.401 1.5459 1.542 1.1263 1.5337 1.1085 1.1055 1.534 1.1068 1.1072 1.5361 1.1059 1.1082 1.1129 1.1151 1.5343 1.1068 1.1073 1.5265 1.1076 1.1095 1.0956 1.0958 1.0962 1.0945 1.0959 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 8 3 3 3 5 5 9 4 4 4 6 6 15 5 5 5 7 7 17 6 6 6 8 8 19 3 3 3 7 7 21 4 4 4 10 10 23 9 9 9 12 12 25 1 1 2 10 10 10 27 27 28 1 1 1 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 8 11 11 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 2 3 3 27 28 29 28 29 29 30 31 32 31 32 32 115.0137 115.311 119.7027 115.4999 110.279 109.7663 107.7367 111.8444 108.6278 108.473 112.5818 108.8735 109.7514 109.575 110.1003 105.7208 111.333 109.7212 109.9324 109.8335 109.9214 105.9579 111.0956 110.344 109.9786 109.698 109.7642 105.8259 111.7479 106.9916 109.1642 110.8789 110.734 107.1446 112.0111 110.5969 108.8015 109.8131 109.831 105.58 111.6729 110.0364 109.5743 109.8671 109.9263 105.5848 122.0754 110.7392 126.9848 111.773 111.6686 111.0235 107.4779 107.3734 107.2892 102.433 110.2886 108.8703 112.1214 112.1117 110.6857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 11 11 11 8 8 8 11 11 11 4 4 4 11 11 11 4 4 8 8 3 3 3 9 9 9 14 14 14 3 3 3 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 4 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 3 30 31 32 5 9 14 5 9 14 7 21 22 7 21 22 1 2 1 2 6 15 16 6 15 16 6 15 16 10 23 24 10 23 24 10 23 24 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 -6.063 169.1247 168.4868 48.9737 -72.6512 -52.0991 71.5628 -170.5042 92.7908 -143.5473 -25.6143 53.5568 -67.9846 176.3877 -92.8359 145.6227 29.995 16.8266 -168.279 161.6534 -23.4522 51.6815 -70.0308 174.6922 -70.767 167.5208 52.2438 169.5392 47.8269 -67.4501 66.2099 -56.6434 -172.1773 -171.0494 66.0973 -49.4367 -51.2646 -174.118 70.3481 -53.9519 -175.7508 68.1028 67.3613 -54.4376 -170.5839 -176.7673 61.4338 -54.7125 53.8627 175.7567 -67.8661 175.5963 -62.5097 53.8676 -68.1984 53.6956 170.0729 -53.0235 66.2447 -174.9559 -175.2931 -56.0248 62.7746 68.8302 -171.9015 -53.1021 177.5022 55.2141 -60.4561 -59.2015 178.5104 62.8403 56.4826 -65.8055 178.5244 -60.4881 59.956 179.6455 61.8971 -177.6588 -57.9693 177.6728 -61.8831 57.8065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6441 LenP2D= 21725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.00D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00185 0.00253 0.00323 0.00413 0.00492 0.00553 0.01031 0.01631 0.01744 0.02281 0.02601 0.03336 0.03519 0.03988 0.04264 0.04415 0.04618 0.04775 0.04802 0.04876 0.05311 0.05500 0.05522 0.05562 0.05797 0.06113 0.06902 0.07010 0.07954 0.08007 0.08300 0.08329 0.08400 0.08539 0.09070 0.10096 0.10389 0.10548 0.12042 0.12196 0.12326 0.13779 0.15571 0.15932 0.16001 0.16003 0.16024 0.16138 0.16586 0.17919 0.21220 0.21736 0.22445 0.24733 0.25183 0.26255 0.27124 0.27956 0.28139 0.28589 0.29072 0.29392 0.30233 0.31468 0.31620 0.32156 0.32244 0.32518 0.32686 0.32794 0.32798 0.32858 0.32901 0.32926 0.32945 0.33050 0.33117 0.33305 0.33923 0.34122 0.34160 0.34166 0.34274 0.34341 0.38307 0.39397 0.44044 0.53134 0.79577 RFO step: Lambda=-1.39486410D-08. 1 2 3 0.00109916 0.00000107 0.00000000 0.00000091 0.00000009 0.00000009 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 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.67525 2.78938 2.38774 2.81953 2.79863 2.60442 2.93765 2.93720 2.08280 2.92576 2.09416 2.09221 2.92257 2.09075 2.09477 2.91897 2.09166 2.09312 2.09689 2.08175 2.91918 2.09500 2.09669 2.91691 2.09401 2.09322 2.09137 2.09147 2.08897 2.07881 2.08497 2.08467 1.99121 2.04633 2.16785 2.06885 1.90125 1.95142 1.85777 1.96910 1.89907 1.88118 1.96989 1.89139 1.90156 1.89805 1.92850 1.87154 1.92708 1.91670 1.92253 1.92492 1.91134 1.86019 1.93399 1.93217 1.91402 1.90536 1.90194 1.87518 1.93173 1.90884 1.87518 1.91430 1.94868 1.88391 1.98604 1.93196 1.87406 1.90761 1.90637 1.85266 1.96373 1.90589 1.90789 1.91797 1.91345 1.85151 2.13511 1.94989 2.19818 1.94003 1.93931 1.94344 1.87754 1.88086 1.87976 1.82602 1.93116 1.93158 1.93732 1.93767 1.89976 0.00780 -3.12893 -3.13994 1.05564 -1.05170 -0.92333 1.26485 -2.96832 2.19960 -1.89540 0.15461 0.95997 -1.15098 3.09165 -2.16406 2.00817 -0.03238 0.00605 -3.13047 3.12876 -0.00776 0.89876 -1.20445 3.04783 -1.27909 2.90088 0.86998 2.91733 0.81412 -1.21678 1.04513 -1.11117 -3.12618 -3.08784 1.03904 -0.97597 -0.99078 3.13611 1.12110 -0.95234 -3.07870 1.16088 1.14707 -0.97930 -3.02291 -3.08637 1.07046 -0.97315 0.95441 3.07109 -1.14597 3.07591 -1.09059 0.97553 -1.16546 0.95123 3.01735 -0.93844 1.16926 -3.02649 -3.07086 -0.96315 1.12428 1.16911 -3.00637 -0.91894 3.09790 0.96338 -1.05511 -1.01582 3.13285 1.11436 1.00417 -1.13034 3.13435 -1.04872 1.04165 3.13712 1.07896 -3.11385 -1.01839 3.10744 -1.08537 1.01009 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00008 -0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00005 0.00001 0.00003 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0.00008 -0.00006 -0.00003 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00004 0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00006 -0.00003 0.00005 0.00006 -0.00001 -0.00006 -0.00001 0.00008 0.00004 0.00007 -0.00010 -0.00008 0.00001 -0.00010 0.00002 0.00010 0.00000 0.00001 -0.00002 0.00011 -0.00006 -0.00002 -0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 0.00004 -0.00007 0.00005 0.00002 0.00044 0.00032 0.00154 0.00165 0.00159 -0.00004 0.00004 0.00004 -0.00056 -0.00048 -0.00048 -0.00008 -0.00002 -0.00009 0.00041 0.00046 0.00040 0.00047 0.00034 -0.00005 -0.00018 0.00018 0.00011 0.00017 0.00014 0.00007 0.00013 0.00016 0.00010 0.00016 0.00122 0.00128 0.00123 0.00122 0.00128 0.00123 0.00118 0.00123 0.00119 -0.00016 -0.00017 -0.00010 -0.00014 -0.00015 -0.00007 -0.00015 -0.00016 -0.00009 -0.00005 -0.00005 0.00000 -0.00007 -0.00008 -0.00002 -0.00012 -0.00012 -0.00007 0.00013 0.00015 0.00004 0.00009 0.00012 0.00001 0.00014 0.00017 0.00006 0.00105 0.00104 0.00114 0.00100 0.00099 0.00109 0.00098 0.00097 0.00107 0.00041 0.00046 0.00044 0.00040 0.00044 0.00043 0.00035 0.00040 0.00038 2.67522 2.78937 2.38768 2.81960 2.79862 2.60443 2.93758 2.93722 2.08280 2.92570 2.09418 2.09221 2.92253 2.09076 2.09478 2.91901 2.09167 2.09311 2.09687 2.08176 2.91918 2.09500 2.09670 2.91685 2.09402 2.09322 2.09136 2.09146 2.08898 2.07880 2.08498 2.08466 1.99118 2.04629 2.16790 2.06884 1.90119 1.95144 1.85782 1.96918 1.89901 1.88115 1.96989 1.89137 1.90156 1.89811 1.92850 1.87150 1.92709 1.91667 1.92257 1.92494 1.91137 1.86013 1.93396 1.93222 1.91408 1.90535 1.90188 1.87517 1.93181 1.90887 1.87524 1.91419 1.94859 1.88392 1.98594 1.93198 1.87416 1.90761 1.90637 1.85264 1.96384 1.90583 1.90786 1.91795 1.91347 1.85146 2.13509 1.94988 2.19820 1.94007 1.93936 1.94342 1.87753 1.88082 1.87973 1.82597 1.93116 1.93162 1.93725 1.93772 1.89978 0.00824 -3.12861 -3.13840 1.05729 -1.05011 -0.92337 1.26488 -2.96829 2.19905 -1.89588 0.15413 0.95989 -1.15101 3.09157 -2.16365 2.00864 -0.03198 0.00652 -3.13013 3.12871 -0.00794 0.89894 -1.20434 3.04800 -1.27895 2.90096 0.87012 2.91750 0.81422 -1.21662 1.04634 -1.10990 -3.12495 -3.08662 1.04032 -0.97473 -0.98960 3.13735 1.12229 -0.95250 -3.07887 1.16078 1.14693 -0.97944 -3.02298 -3.08652 1.07030 -0.97324 0.95435 3.07103 -1.14597 3.07584 -1.09067 0.97551 -1.16558 0.95110 3.01728 -0.93832 1.16942 -3.02645 -3.07077 -0.96303 1.12428 1.16925 -3.00620 -0.91888 3.09895 0.96442 -1.05397 -1.01481 3.13385 1.11545 1.00516 -1.12937 3.13542 -1.04831 1.04211 3.13756 1.07936 -3.11341 -1.01796 3.10779 -1.08497 1.01047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.005156 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.839229e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 13 11 4 8 11 5 9 14 6 15 16 7 17 18 8 19 20 21 22 10 23 24 12 25 26 27 28 29 30 31 32 1.4157 1.4761 1.2635 1.492 1.481 1.3782 1.5545 1.5543 1.1022 1.5482 1.1082 1.1072 1.5466 1.1064 1.1085 1.5447 1.1069 1.1076 1.1096 1.1016 1.5448 1.1086 1.1095 1.5436 1.1081 1.1077 1.1067 1.1068 1.1054 1.1001 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 8 3 3 3 5 5 9 4 4 4 6 6 15 5 5 5 7 7 17 6 6 6 8 8 19 3 3 3 7 7 21 4 4 4 10 10 23 9 9 9 12 12 25 1 1 2 10 10 10 27 27 28 1 1 1 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 8 11 11 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 2 3 3 27 28 29 28 29 29 30 31 32 31 32 32 114.088 117.2462 124.2089 118.5365 108.9337 111.808 106.4426 112.8209 108.8087 107.7838 112.8664 108.3686 108.9516 108.75 110.4951 107.2312 110.4135 109.819 110.1531 110.2897 109.5117 106.5813 110.8095 110.7052 109.6652 109.1691 108.973 107.4399 110.6798 109.3683 107.4396 109.6812 111.651 107.9403 113.7919 110.6929 107.3759 109.2981 109.2268 106.1499 112.5133 109.1994 109.3139 109.8913 109.6327 106.0835 122.3326 111.7205 125.9462 111.1555 111.1145 111.3512 107.5751 107.7652 107.7021 104.6233 110.6473 110.6714 111.0002 111.0204 108.8483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 11 11 11 8 8 8 11 11 11 4 4 4 11 11 11 4 4 8 8 3 3 3 9 9 9 14 14 14 3 3 3 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 4 23 23 23 24 24 24 9 9 9 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 3 30 31 32 5 9 14 5 9 14 7 21 22 7 21 22 1 2 1 2 6 15 16 6 15 16 6 15 16 10 23 24 10 23 24 10 23 24 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 0.4468 -179.2745 -179.9054 60.4837 -60.258 -52.903 72.4704 -170.0725 126.0279 -108.5986 8.8585 55.0021 -65.9464 177.1387 -123.9916 115.0599 -1.855 0.3465 -179.3626 179.2647 -0.4444 51.4951 -69.0102 174.6278 -73.2863 166.2084 49.8464 167.1509 46.6456 -69.7164 59.8813 -63.6655 -179.117 -176.9205 59.5328 -55.9188 -56.7673 179.686 64.2344 -54.5649 -176.3965 66.5133 65.7221 -56.1096 -173.1998 -176.8357 61.3326 -55.7575 54.6834 175.9604 -65.6595 176.2368 -62.4863 55.8939 -66.7758 54.5012 172.8814 -53.7689 66.9939 -173.4054 -175.9471 -55.1843 64.4164 66.9851 -172.2521 -52.6513 177.4965 55.1978 -60.4533 -58.2021 179.4992 63.8481 57.5349 -64.7638 179.5851 -60.0873 59.6824 179.7437 61.8198 -178.4105 -58.3492 178.0432 -62.1872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,13,10,6,7,9,5,8,4,11,3,2,1/CRV:10.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s1s2s3;s10;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283445 0.000000 2.298373 2.343160 0.000000 2.664887 3.659397 1.500448 0.000000 3.515113 4.362285 2.499767 1.545856 0.000000 4.545729 4.677104 2.926252 2.561802 1.533719 0.000000 4.305569 3.698489 2.508210 2.981583 2.533199 1.533967 0.000000 3.644419 2.839319 1.493695 2.529594 2.945347 2.531590 1.536121 0.000000 3.940334 4.781374 2.488776 1.541998 2.557601 3.170956 3.750879 3.125398 0.000000 4.095654 4.973331 3.047086 2.550569 3.919562 4.609406 4.908207 3.888999 1.534338 0.000000 1.392224 1.215784 1.401006 2.509457 3.348221 3.932820 3.304676 2.448628 3.715495 3.996615 0.000000 5.617096 6.389323 4.445939 3.907641 5.082337 5.585272 5.989802 5.017189 2.532693 1.526543 5.476735 0.000000 1.453013 2.670508 3.619745 4.115781 4.886621 5.889694 5.507594 4.842145 5.341963 5.296771 2.400054 6.780803 0.000000 2.138659 3.806888 2.132973 1.126304 2.184151 3.512844 3.946423 3.463052 2.178744 2.717222 2.591840 4.140598 3.490782 0.000000 3.185507 4.132321 2.819701 2.174144 1.108451 2.172586 2.837358 3.382795 3.495924 4.696161 3.205720 5.983513 4.386188 2.421284 0.000000 4.259534 5.396966 3.454069 2.183285 1.105467 2.177085 3.491489 3.946207 2.742892 4.135393 4.319055 5.105832 5.601924 2.562164 1.764863 0.000000 5.293618 5.435787 3.926026 3.513207 2.173194 1.106751 2.174853 3.489477 4.166514 5.647172 4.766273 6.580956 6.557177 4.332408 2.470298 2.521823 0.000000 5.236254 5.365634 3.365883 2.878643 2.176255 1.107223 2.176333 2.846284 2.907607 4.363629 4.591099 5.070726 6.643462 3.915232 3.086937 2.482303 1.767669 0.000000 5.355800 4.465681 3.457054 3.979810 3.493321 2.180735 1.105899 2.174368 4.506577 5.647056 4.256908 6.562935 6.511093 4.999652 3.849486 4.332255 2.534690 2.480101 0.000000 4.099152 3.379452 2.835537 3.421245 2.847484 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13231 0.85939 0.94452 0.87781 1.08455 1.22072 1.14251 0.28138 0.42200 0.33998 1.13242 0.85928 0.96814 0.83270 1.18454 1.08114 1.15696 0.40613 0.27640 0.35935 1.15927 0.83097 0.82298 0.74617 1.01105 1.01664 1.02536 0.19262 0.17466 0.18327 1.17437 0.81406 0.72826 0.60442 0.92029 0.82772 0.83403 0.06580 0.01720 0.05008 1.17427 0.81419 0.72214 0.63889 0.86405 0.91813 0.88617 0.05874 0.21725 0.15121 1.17427 0.81427 0.72248 0.62230 0.88908 0.89653 0.88195 0.15225 0.15119 0.11059 1.17427 0.81426 0.72482 0.60789 0.88202 0.89458 0.89195 0.10693 0.15745 0.12329 1.17432 0.81424 0.72920 0.65250 0.82484 0.94448 0.86125 0.08646 0.21646 0.13420 1.17428 0.81417 0.72369 0.63037 0.88602 0.87050 0.90941 0.13669 0.09948 0.18554 1.17427 0.81426 0.72384 0.60313 0.87612 0.87550 0.91271 0.13165 0.06294 0.17329 1.17443 0.81431 0.79683 0.13700 0.83982 0.85508 0.81025 0.08789 0.10879 0.10739 1.17422 0.81433 0.72588 0.67675 0.92100 0.88285 0.91591 0.23000 0.15150 0.21940 1.17434 0.81431 0.75350 0.65862 0.78303 0.89661 0.96537 0.10023 0.15214 0.19845 0.50402 0.24125 0.51370 0.26852 0.51461 0.28157 0.51521 0.27019 0.51556 0.27818 0.51367 0.28143 0.51243 0.26953 0.51404 0.27096 0.50510 0.24073 0.51649 0.28204 0.51383 0.28503 0.51455 0.29031 0.51167 0.26486 0.51545 0.27394 0.51527 0.27277 0.51522 0.26404 0.51638 0.25915 0.51186 0.24371 0.51590 0.25188 -1.1439 1.4593 -1.5236 2.3998 -74.2375 -85.0158 -79.5433 0.7556 -4.9165 4.4101 5.3614 -5.4169 0.0556 0.7556 -4.9165 4.4101 19.9040 -4.7860 -4.2826 -3.6740 -14.9251 -10.2644 -1.0397 -3.5139 -18.5129 12.3775 -1300.6782 -1911.8439 -526.9607 45.2904 20.8688 87.4055 -80.4003 33.3452 -103.6624 -519.1129 -301.4988 -396.8368 -7.7845 -10.2665 22.5729 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,10,6,7,9,5,8,4,11,3,2,1/CRV:10.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s1s2s3;s10;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348205 0.000000 2.312510 2.353819 0.000000 2.742168 3.721208 1.492032 0.000000 3.929594 4.672860 2.479501 1.554538 0.000000 4.931166 4.986481 2.913944 2.585370 1.548245 0.000000 4.642448 4.001978 2.488962 2.998437 2.541504 1.546559 0.000000 3.695180 2.841078 1.480972 2.538241 2.951763 2.544635 1.544653 0.000000 3.707312 4.631967 2.522908 1.554300 2.589731 3.244086 3.835609 3.196873 0.000000 3.559912 4.549028 3.068284 2.596029 3.978249 4.656761 4.934627 3.884903 1.544762 0.000000 1.415681 1.263538 1.378199 2.537276 3.621147 4.202845 3.566399 2.458217 3.538450 3.588722 0.000000 5.059679 5.940200 4.507984 3.967516 5.155683 5.666157 6.069396 5.075067 2.568047 1.543561 5.078742 0.000000 1.476074 2.708427 3.646524 4.218079 5.350620 6.326703 5.880241 4.883509 5.110370 4.710296 2.426662 6.105127 0.000000 2.196780 3.847057 2.090908 1.102172 2.176277 3.511909 3.919966 3.428328 2.162657 2.791805 2.585737 4.214707 3.599923 0.000000 3.822641 4.600908 2.781460 2.174949 1.108181 2.174429 2.814938 3.363858 3.516837 4.752091 3.622327 6.052536 5.105496 2.406577 0.000000 4.626754 5.670561 3.432560 2.181811 1.107152 2.196175 3.507896 3.953990 2.747584 4.197665 4.543065 5.171553 6.042756 2.564757 1.783467 0.000000 5.804070 5.862885 3.915495 3.535366 2.186934 1.106378 2.191485 3.506746 4.230350 5.697257 5.126689 6.659248 7.160617 4.334009 2.482525 2.542433 0.000000 5.449851 5.503398 3.340060 2.892890 2.192813 1.108502 2.183074 2.840013 2.980781 4.393281 4.710743 5.141513 6.887756 3.916465 3.095197 2.513186 1.775622 0.000000 5.641338 4.700909 3.436994 3.999912 3.509231 2.197144 1.106858 2.175748 4.605163 5.667670 4.461061 6.647158 6.829391 4.977530 3.834067 4.361447 2.558475 2.496962 0.000000 4.575983 3.880827 2.788572 3.403618 2.827374 2.184406 1.107630 2.173777 4.550539 5.606364 3.560849 6.876187 5.674525 4.106461 2.648650 3.843354 2.500912 3.095869 1.785175 0.000000 4.295514 3.542147 2.124742 2.852138 3.392296 2.844458 2.184427 1.109626 2.929759 3.514272 3.149978 4.443114 5.510040 3.840632 4.070436 4.215519 3.857061 2.691264 2.478707 3.090148 0.000000 3.875144 2.323765 2.093975 3.445272 3.929725 3.511668 2.203436 1.101613 4.148065 4.575427 2.474952 5.769027 4.800993 4.177155 4.150594 4.979080 4.360816 3.865715 2.563978 2.487156 1.788259 0.000000 4.496700 4.939238 2.823389 2.205147 2.849379 2.937625 3.490899 2.947307 1.108626 2.178827 4.010919 2.795819 5.898935 3.092655 3.892360 3.064307 3.927183 2.357677 4.036200 4.404021 2.373811 3.934236 0.000000 4.383155 5.612018 3.453514 2.162617 2.768920 3.596940 4.531601 4.160357 1.109521 2.178569 4.446275 2.789780 5.768313 2.488992 3.700049 2.466061 4.405374 3.276866 5.300367 5.206544 3.921980 5.165353 1.773235 0.000000 3.119589 4.610555 3.368094 2.802002 4.238859 5.208106 5.513367 4.489137 2.177161 1.108103 3.582709 2.185034 4.126451 2.543157 4.831080 4.398939 6.202575 5.117308 6.368233 6.020687 4.340403 5.115881 3.091582 2.536012 0.000000 3.293598 3.780951 2.733647 2.844532 4.299099 4.783012 4.705435 3.408023 2.178333 1.107685 3.043884 2.181395 4.322992 3.146413 4.989336 4.764186 5.878468 4.586523 5.370478 5.353687 3.024082 3.883093 2.531879 3.092401 1.770578 0.000000 5.587672 6.748403 5.115912 4.277315 5.288252 5.918285 6.569391 5.762828 2.838343 2.200090 5.767387 1.106703 6.671573 4.418808 6.197687 5.070068 6.815915 5.363934 7.184762 7.362893 5.184004 6.565871 3.163635 2.605827 2.552959 3.109009 0.000000 5.685138 6.203846 4.714416 4.300370 5.330528 5.537468 5.895247 4.954649 2.834564 2.199614 5.443147 1.106758 6.794643 4.790314 6.316474 5.386104 6.512312 4.848455 6.302904 6.817120 4.130033 5.645614 2.608490 3.149506 3.111512 2.550648 1.785891 0.000000 5.371281 6.221940 5.154009 4.789890 6.100523 6.648793 6.913551 5.771069 3.531836 2.201600 5.482997 1.105435 6.199077 4.907983 6.928852 6.172495 7.673238 6.168287 7.487510 7.679412 5.151779 6.322329 3.810771 3.808261 2.533067 2.525889 1.786990 1.786315 0.000000 2.051539 3.780296 4.363849 4.612737 5.723154 6.882931 6.639370 5.720339 5.425061 4.970352 3.315263 6.285392 1.100060 3.782773 5.453220 6.252694 7.680656 7.430969 7.645216 6.439899 6.305264 5.767798 6.341306 5.907256 4.178136 4.785712 6.708600 7.105287 6.332518 0.000000 2.131816 2.690079 3.987217 4.717320 5.626728 6.507922 5.913512 5.070936 5.816855 5.606091 2.718331 7.055752 1.103321 4.170210 5.197844 6.405642 7.242990 7.199943 6.830449 5.514311 5.854189 4.842756 6.532381 6.497225 5.108312 5.169445 7.635245 7.674626 7.209935 1.815866 0.000000 2.131995 2.681689 3.993742 4.732579 6.009324 6.849178 6.279003 5.081965 5.395563 4.733436 2.716944 6.001911 1.103162 4.257642 5.902134 6.734350 7.763361 7.299167 7.136163 6.181130 5.568404 4.865295 6.098132 6.153742 4.225215 4.159487 6.692863 6.651043 5.932306 1.815956 1.794634 0.000000 0.7638367 0.6721753 0.4476222 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6440 LenP2D= 21696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.00D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.544263329703 -596.548401247758 -0.004137918055 -596.784493130775 -0.236091883017 -596.725064208100 0.059428922675 -596.867201273868 -0.142137065768 -596.887787777916 -0.020586504047 -596.888023718588 -0.000235940673 -596.888072259697 -0.000048541108 -596.888082507988 -0.000010248292 -596.888336650419 -0.000254142431 -596.888337341620 -0.000000691201 -596.888337333531 0.000000008089 -596.888337453293 -0.000000119762 -596.888337478185 -0.000000024892 -596.888337479171 -0.000000000986 -596.888337479345 -0.000000000174 -596.888337479374 -0.000000000029 -596.888337479 17 5.942606927995e+02 -3.156911313670e+03 1.083170126741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50032447e-01 5.74134575e-01 -5.99416090e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 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 1 -0.004197266 0.010754575 -0.010247806 0.008503825 -0.051853426 0.039002902 -0.004135248 -0.015775640 -0.008618050 0.005728436 0.006103027 -0.006880196 0.001978365 -0.003674868 -0.007506778 -0.008667165 0.000948489 -0.002396991 -0.003624339 -0.004818430 0.001356160 0.007523804 0.003469242 0.011959373 0.001847531 -0.001124126 -0.001112921 0.001883699 -0.002453791 0.002693677 -0.014198256 0.053735343 -0.019736798 0.004287931 0.003305337 0.002490020 -0.000541309 0.000918272 -0.005561140 -0.010542770 -0.001380628 0.011782671 0.000295623 -0.001534035 0.001172562 0.000619334 0.002185068 -0.000047221 -0.000274958 0.000083627 -0.000229287 0.000028027 0.000643616 0.001258599 -0.000157931 0.000799741 0.001834145 0.002157990 0.000517094 -0.000594248 -0.001346612 -0.004163374 -0.001491591 0.000439717 0.005905704 -0.006755087 0.000265121 0.000906601 0.000875470 0.000812514 0.000093927 -0.001740235 -0.000582808 -0.000011867 -0.001727781 -0.001424806 -0.000043014 -0.001096275 -0.002599902 0.003848960 -0.005485320 -0.004970431 -0.000652293 0.004981746 0.005239339 0.003154614 0.002556783 0.006316049 -0.003037128 -0.003111074 0.002076562 -0.004938766 0.000142209 0.007259933 -0.001911850 0.002232485 0.053735343 0.010017326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.898132830181 -596.898155853549 -0.000023023368 -596.898155769780 0.000000083769 -596.898155909264 -0.000000139484 -596.898155930639 -0.000000021375 -596.898155933821 -0.000000003183 -596.898155934193 -0.000000000371 -596.898155934208 -0.000000000015 -596.898155934 8 5.938737119651e+02 -3.145994372969e+03 1.077960047210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788758 -18.728297 -14.022943 -10.026832 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13237 0.85935 0.94627 0.89495 1.03025 1.22714 1.16472 0.24312 0.44239 0.37996 1.13251 0.85921 0.97006 0.85722 1.22652 1.05266 1.10716 0.42293 0.32146 0.35632 1.15915 0.83114 0.81394 0.71336 0.98367 1.06844 1.03666 0.13564 0.24461 0.18807 1.17437 0.81407 0.72958 0.60264 0.91865 0.81308 0.85318 0.04009 0.03451 0.07256 1.17429 0.81420 0.72161 0.65174 0.85533 0.92033 0.88283 0.05103 0.19988 0.15103 1.17429 0.81428 0.72240 0.62906 0.88959 0.88977 0.87743 0.16933 0.14506 0.10954 1.17429 0.81426 0.72469 0.61652 0.87079 0.89075 0.89747 0.08277 0.15138 0.14422 1.17430 0.81424 0.73048 0.64374 0.84348 0.95290 0.84305 0.07087 0.21516 0.11932 1.17431 0.81420 0.72509 0.62030 0.88265 0.86487 0.90789 0.13455 0.10288 0.16984 1.17429 0.81427 0.72331 0.61132 0.87238 0.87248 0.91170 0.12412 0.07028 0.17105 1.17450 0.81438 0.79656 0.14377 0.83913 0.83048 0.80439 0.07935 0.11597 0.11093 1.17426 0.81435 0.72392 0.69025 0.91704 0.87319 0.90939 0.23085 0.15028 0.21847 1.17438 0.81434 0.75149 0.66394 0.73521 0.91714 0.97359 0.09071 0.16989 0.20002 0.51416 0.22647 0.51326 0.27730 0.51359 0.28646 0.51493 0.26763 0.51451 0.28451 0.51334 0.28381 0.51238 0.27921 0.51505 0.27459 0.50875 0.23012 0.51508 0.28690 0.51277 0.29130 0.51337 0.28327 0.51371 0.27256 0.51100 0.28120 0.51101 0.28085 0.51118 0.27015 0.51395 0.26308 0.51078 0.25061 0.51075 0.25081 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 O O N C C 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 H -0.320507 -0.306046 -0.174675 -0.052724 -0.422291 -0.420739 -0.367149 -0.407525 -0.396599 -0.345209 0.290533 -0.701997 -0.490689 0.259375 0.209442 0.199949 0.217440 0.200978 0.202851 0.208418 0.210358 0.261123 0.198017 0.195926 0.203364 0.213739 0.207798 0.208142 0.218673 0.222975 0.238613 0.238435 0.00000 -5.28809591e-01 6.98884929e-01 -5.91878068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3441 1.7764 -1.5044 2.6880 -73.2825 -85.0701 -80.3350 1.7647 -4.9347 4.1265 6.2800 -5.5075 -0.7725 1.7647 -4.9347 4.1265 27.8509 -7.6918 -2.4288 -5.7433 -14.4867 -11.7719 -2.6548 -1.7618 -15.5857 12.1483 -1559.3179 -1648.2950 -488.8259 -5.6701 -12.1456 39.0262 -31.9774 11.8203 -48.8182 -536.1557 -345.5478 -349.8843 11.0086 -16.3970 12.4408 0 -596.8981559 8.39E-9 1.119E-5 4.6690411,-4.0947269,-0.5743142,1.3120475,-3.6688097,3.0679657 C01 [X(C10H19N1O2)] -0.5288096 0.6988849 -0.5918781 @ -0.000006043 0.000017075 -0.000007876 -0.000003195 0.000027898 -0.000023162 -0.000012823 0.000001790 0.000002928 -0.000016653 0.000005364 -0.000013035 0.000006983 -0.000009321 0.000018389 0.000017084 -0.000005917 0.000003339 -0.000017424 0.000001644 -0.000008973 0.000030761 0.000002708 -0.000012236 -0.000002781 -0.000000437 -0.000012408 -0.000008521 0.000022478 0.000011159 0.000036908 -0.000046875 0.000023247 -0.000007909 -0.000023985 -0.000002958 -0.000010272 0.000006500 0.000004391 -0.000007907 0.000003722 0.000003686 0.000004586 -0.000005358 -0.000006132 0.000000853 -0.000002455 -0.000000234 -0.000000075 -0.000000971 0.000002058 -0.000006187 -0.000000921 0.000006476 0.000005941 -0.000009370 0.000008324 0.000009601 -0.000003463 0.000004385 -0.000006997 -0.000011800 0.000002109 -0.000003049 -0.000003443 0.000000628 0.000000327 0.000000513 0.000005699 -0.000007132 0.000004216 0.000003177 -0.000002626 0.000003999 -0.000002112 -0.000000830 -0.000003149 -0.000003802 -0.000008932 0.000007653 0.000002324 -0.000002403 0.000002693 0.000007567 0.000003231 0.000005946 0.000001835 0.000000239 0.000005789 -0.000005186 0.000007721 0.000001530 -0.000011782 0.000007521 0.000005946 -0.000001826 166.11249999999995 AuxInfo=1/0/N:12,13,10,6,7,9,5,8,4,11,3,2,1/CRV:10.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s1s2s3;s10;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259042 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,10,6,7,9,5,8,4,11,3,2,1/CRV:10.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s1s2s3;s10;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4234.inp" -scrdir="/scratch/" chk=000259042-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 000259042 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 16 16 14 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 (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| 0.000425 0.000122 0.045242 0.016377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.2624844019 168 388 168 51 51 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 32 32 32 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,10,6,7,9,5,8,4,11,3,2,1/CRV:10.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s1s2s3;s10;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348205 0.000000 2.312510 2.353819 0.000000 2.742168 3.721208 1.492032 0.000000 3.929594 4.672859 2.479500 1.554537 0.000000 4.931166 4.986481 2.913944 2.585370 1.548244 0.000000 4.642448 4.001978 2.488962 2.998436 2.541504 1.546559 0.000000 3.695179 2.841078 1.480972 2.538240 2.951762 2.544635 1.544653 0.000000 3.707311 4.631967 2.522908 1.554301 2.589731 3.244086 3.835609 3.196872 0.000000 3.559912 4.549029 3.068285 2.596029 3.978249 4.656761 4.934627 3.884902 1.544762 0.000000 1.415681 1.263539 1.378200 2.537276 3.621147 4.202845 3.566399 2.458217 3.538450 3.588723 0.000000 5.059678 5.940200 4.507984 3.967517 5.155683 5.666157 6.069396 5.075067 2.568046 1.543560 5.078742 0.000000 1.476074 2.708427 3.646524 4.218079 5.350619 6.326702 5.880240 4.883509 5.110369 4.710297 2.426661 6.105127 0.000000 2.196781 3.847057 2.090908 1.102172 2.176277 3.511909 3.919966 3.428328 2.162657 2.791805 2.585737 4.214706 3.599923 0.000000 3.822641 4.600908 2.781459 2.174948 1.108181 2.174428 2.814937 3.363857 3.516837 4.752091 3.622327 6.052536 5.105496 2.406577 0.000000 4.626755 5.670561 3.432560 2.181811 1.107153 2.196175 3.507896 3.953990 2.747584 4.197665 4.543066 5.171553 6.042756 2.564757 1.783467 0.000000 5.804069 5.862884 3.915494 3.535365 2.186933 1.106378 2.191486 3.506746 4.230350 5.697256 5.126689 6.659248 7.160616 4.334008 2.482525 2.542433 0.000000 5.449850 5.503398 3.340060 2.892889 2.192812 1.108502 2.183075 2.840012 2.980781 4.393280 4.710743 5.141513 6.887755 3.916464 3.095197 2.513185 1.775621 0.000000 5.641338 4.700909 3.436994 3.999912 3.509231 2.197144 1.106858 2.175749 4.605164 5.667670 4.461061 6.647158 6.829391 4.977530 3.834067 4.361447 2.558474 2.496962 0.000000 4.575983 3.880827 2.788572 3.403618 2.827373 2.184406 1.107630 2.173777 4.550539 5.606365 3.560849 6.876187 5.674524 4.106462 2.648650 3.843354 2.500912 3.095869 1.785175 0.000000 4.295513 3.542147 2.124742 2.852138 3.392296 2.844458 2.184427 1.109626 2.929759 3.514272 3.149978 4.443114 5.510040 3.840632 4.070436 4.215519 3.857061 2.691264 2.478707 3.090148 0.000000 3.875144 2.323765 2.093975 3.445272 3.929725 3.511668 2.203436 1.101614 4.148065 4.575427 2.474953 5.769027 4.800993 4.177156 4.150594 4.979080 4.360816 3.865716 2.563979 2.487157 1.788259 0.000000 4.496700 4.939238 2.823389 2.205147 2.849379 2.937625 3.490900 2.947307 1.108626 2.178826 4.010919 2.795819 5.898936 3.092655 3.892360 3.064307 3.927183 2.357677 4.036200 4.404021 2.373811 3.934236 0.000000 4.383155 5.612019 3.453515 2.162618 2.768920 3.596940 4.531602 4.160357 1.109522 2.178569 4.446276 2.789780 5.768313 2.488992 3.700049 2.466061 4.405374 3.276866 5.300367 5.206545 3.921981 5.165353 1.773236 0.000000 3.119589 4.610555 3.368094 2.802002 4.238859 5.208106 5.513367 4.489136 2.177161 1.108103 3.582709 2.185034 4.126451 2.543157 4.831079 4.398939 6.202575 5.117307 6.368233 6.020688 4.340403 5.115882 3.091582 2.536012 0.000000 3.293598 3.780951 2.733647 2.844532 4.299099 4.783012 4.705435 3.408023 2.178333 1.107685 3.043885 2.181395 4.322992 3.146413 4.989335 4.764186 5.878468 4.586523 5.370478 5.353688 3.024082 3.883093 2.531879 3.092402 1.770578 0.000000 5.587672 6.748403 5.115912 4.277315 5.288252 5.918284 6.569390 5.762827 2.838343 2.200090 5.767387 1.106703 6.671573 4.418808 6.197686 5.070067 6.815914 5.363933 7.184762 7.362892 5.184004 6.565870 3.163634 2.605827 2.552959 3.109009 0.000000 5.685138 6.203846 4.714416 4.300370 5.330527 5.537468 5.895247 4.954649 2.834564 2.199613 5.443147 1.106758 6.794643 4.790313 6.316474 5.386103 6.512312 4.848455 6.302905 6.817120 4.130033 5.645614 2.608490 3.149506 3.111512 2.550648 1.785890 0.000000 5.371280 6.221940 5.154009 4.789890 6.100523 6.648793 6.913551 5.771069 3.531835 2.201600 5.482997 1.105435 6.199077 4.907983 6.928852 6.172495 7.673238 6.168287 7.487511 7.679412 5.151779 6.322329 3.810771 3.808261 2.533067 2.525889 1.786990 1.786315 0.000000 2.051539 3.780296 4.363850 4.612737 5.723154 6.882931 6.639370 5.720339 5.425061 4.970352 3.315263 6.285392 1.100060 3.782773 5.453220 6.252694 7.680656 7.430969 7.645216 6.439900 6.305264 5.767798 6.341307 5.907256 4.178136 4.785712 6.708600 7.105287 6.332518 0.000000 2.131816 2.690079 3.987217 4.717320 5.626727 6.507921 5.913511 5.070935 5.816855 5.606092 2.718330 7.055751 1.103320 4.170210 5.197843 6.405642 7.242989 7.199942 6.830449 5.514310 5.854188 4.842756 6.532381 6.497225 5.108312 5.169445 7.635245 7.674625 7.209935 1.815867 0.000000 2.131995 2.681689 3.993742 4.732579 6.009323 6.849178 6.279003 5.081964 5.395562 4.733436 2.716944 6.001911 1.103163 4.257642 5.902133 6.734350 7.763361 7.299166 7.136164 6.181130 5.568404 4.865294 6.098131 6.153742 4.225214 4.159486 6.692862 6.651042 5.932305 1.815957 1.794635 0.000000 C10H19NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,10,6,7,9,5,8,4,11,3,2,1/CRV:10.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s4;s9;s1s2s3;s10;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7638368 0.6721754 0.4476222 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= 6786 NPrTT= 33741 LenC2= 6440 LenP2D= 21696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.00D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.559733019120 -596.513879282591 0.045853736528 -596.765516947116 -0.251637664524 -596.684488984701 0.081027962415 -596.861759215847 -0.177270231146 -596.897589333574 -0.035830117727 -596.897758174525 -0.000168840950 -596.897903019454 -0.000144844929 -596.897915523653 -0.000012504200 -596.898190943081 -0.000275419427 -596.898191577112 -0.000000634032 -596.898191365691 0.000000211422 -596.898191831817 -0.000000466126 -596.898191862098 -0.000000030281 -596.898191862579 -0.000000000481 -596.898191862729 -0.000000000150 -596.898191862761 -0.000000000032 -596.898191863 17 5.938736666990e+02 -3.145994389792e+03 1.077960046828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192926. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.03D-15 1.01D-09 XBig12= 1.42D+02 7.26D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 3.49D+01 2.07D+00. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 1.24D-01 4.28D-02. 96 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 2.49D-05 5.64D-04. 44 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 1.27D-09 3.49D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 5.89D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 431 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.412 -2.841 117.235 1.139 4.705 104.819 212.236 5.062 169.777 7.897 18.583 183.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1523.200S 2018-02-21T13:32:52.000+01:00 -18.78875 -18.72832 -14.02294 -10.02684 -9.93962 -9.93310 -9.92458 -9.89592 -9.89560 -9.89547 -9.89166 -9.88676 -9.87977 -0.99156 -0.90855 -0.85611 -0.72909 -0.71575 -0.68182 -0.65133 -0.61884 -0.58518 -0.56211 -0.52835 -0.52198 -0.48100 -0.46700 -0.42213 -0.41373 -0.41256 -0.39964 -0.39171 -0.38283 -0.37966 -0.36904 -0.36056 -0.35721 -0.34740 -0.33419 -0.32724 -0.32142 -0.29998 -0.29732 -0.29583 -0.28171 -0.27980 -0.27620 -0.26870 -0.23665 -0.21169 -0.19425 0.00697 0.04641 0.07908 0.08391 0.09203 0.09734 0.10867 0.10945 0.12112 0.12372 0.13190 0.13499 0.14333 0.15130 0.15953 0.16308 0.17537 0.17661 0.17887 0.18348 0.18645 0.18785 0.19716 0.20091 0.21035 0.21393 0.21753 0.22125 0.23080 0.23298 0.24619 0.25209 0.25873 0.27092 0.27462 0.27673 0.28870 0.29888 0.30660 0.30779 0.31807 0.32739 0.34652 0.34975 0.35251 0.37488 0.39741 0.40820 0.41848 0.42193 0.43123 0.44810 0.46074 0.47208 0.47840 0.49914 0.50582 0.51755 0.52878 0.54393 0.59469 0.63037 0.65610 0.68951 0.72569 0.74698 0.76544 0.76961 0.78693 0.83047 0.85304 0.86490 0.88059 0.88504 0.92425 0.93307 0.95835 0.98400 1.00891 1.01590 1.02431 1.04983 1.05613 1.07585 1.08723 1.09204 1.10068 1.10486 1.12819 1.13997 1.14725 1.15867 1.17762 1.19697 1.21863 1.24274 1.27663 1.33440 1.36574 1.43182 1.48737 1.51936 1.68284 1.74886 22.37718 22.47829 22.51741 22.53496 22.59724 22.61391 22.65312 22.66860 22.67774 22.68026 31.52670 41.52935 41.57077 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 O O N C C 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 H -0.320478 -0.305990 -0.174675 -0.053619 -0.421960 -0.420686 -0.367500 -0.407103 -0.396324 -0.345185 0.290626 -0.701972 -0.490541 0.259466 0.209425 0.199951 0.217439 0.200977 0.202891 0.208471 0.210275 0.261055 0.197982 0.195911 0.203358 0.213735 0.207781 0.208126 0.218651 0.222940 0.238568 0.238406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.320478 -0.305990 -0.174675 0.205847 -0.012584 -0.002270 0.043862 0.064226 -0.002431 0.071908 0.290626 -0.067415 0.209373 0.00000 7.46226511e-01 3.37428644e-01 6.69021509e-01 1.35412327e+02 -2.84060013e+00 1.17235374e+02 1.13877311e+00 4.70519310e+00 1.04818565e+02 -22.3075 -10.4487 0.0010 0.0011 0.0012 15.8595 38.6071 46.9254 63.1527 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 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 37.9988 46.7698 62.9652 86.4297 93.6672 117.1907 146.2198 153.2487 181.7568 215.4288 250.0374 281.9972 301.6058 342.0908 364.2646 375.9628 458.5853 502.9598 521.2393 540.3204 639.1652 689.7011 717.7789 747.2519 811.5525 829.5972 859.1484 869.5642 890.0112 906.0909 929.8567 962.4333 1007.3551 1025.2764 1054.1980 1056.7077 1078.2767 1094.4393 1101.6329 1117.6912 1139.1983 1141.2911 1149.3253 1181.6863 1218.1667 1235.0326 1251.5398 1264.6804 1271.0339 1291.7919 1311.0608 1331.2244 1336.5593 1340.3127 1348.2273 1353.6607 1358.3263 1387.1115 1399.7202 1436.6607 1449.1173 1454.3151 1459.1856 1462.9761 1471.4619 1471.6356 1474.0153 1475.3266 1482.0327 1486.2623 1637.1511 2964.6809 2968.2350 2970.9168 2978.4928 2980.5066 2982.1213 2985.5655 2999.2749 3011.2382 3033.8057 3036.3656 3041.7701 3053.9018 3065.3584 3070.6435 3071.4013 3087.9556 3099.1008 3136.5147 3.3516 1.6466 3.3951 1.2407 4.0749 3.1449 2.6939 2.7392 2.6171 1.1807 2.2674 2.7179 3.4747 4.1707 1.9366 3.5322 2.6327 3.9240 2.7205 3.2963 2.1711 11.2163 2.9323 1.3315 1.5055 3.1643 1.6237 1.5117 2.8614 1.8301 2.2038 2.3660 1.9715 2.4152 2.7185 1.9335 2.1612 1.3907 2.1332 1.2532 2.5665 2.0061 1.6099 1.4981 1.6713 1.5721 1.6842 1.2797 1.3798 1.1542 1.3368 1.4183 1.4309 1.4704 1.5136 1.3869 1.4374 1.2151 1.6484 1.3396 1.0508 1.0898 1.0848 1.0872 1.0579 1.0628 1.0749 1.0433 1.0823 1.0857 9.4266 1.0655 1.0525 1.0465 1.0590 1.0611 1.0622 1.0629 1.0294 1.0973 1.0991 1.0995 1.1022 1.1029 1.0954 1.0926 1.0990 1.0940 1.1045 1.1044 0.0029 0.0021 0.0079 0.0055 0.0211 0.0254 0.0339 0.0379 0.0509 0.0323 0.0835 0.1273 0.1862 0.2876 0.1514 0.2942 0.3262 0.5848 0.4355 0.5670 0.5226 3.1436 0.8901 0.4381 0.5842 1.2831 0.7061 0.6735 1.3354 0.8853 1.1227 1.2912 1.1787 1.4959 1.7800 1.2721 1.4805 0.9814 1.5253 0.9224 1.9624 1.5395 1.2530 1.2325 1.4612 1.4128 1.5543 1.2059 1.3133 1.1348 1.3538 1.4809 1.5060 1.5563 1.6210 1.4973 1.5626 1.3775 1.9029 1.6290 1.3001 1.3581 1.3609 1.3710 1.3495 1.3561 1.3760 1.3380 1.4005 1.4130 14.8862 5.5180 5.4632 5.4423 5.5352 5.5538 5.5653 5.5823 5.4561 5.8624 5.9600 5.9727 6.0082 6.0602 6.0643 6.0700 6.1084 6.1463 6.2499 6.4016 0.0856 0.0500 0.2771 0.4800 3.8574 0.2289 7.4707 0.3939 0.8842 0.1844 1.3343 2.3987 9.4855 9.9327 1.7409 2.6776 1.4370 8.2127 3.4806 2.6999 1.8919 17.6972 15.4753 4.5922 1.5974 8.6325 3.7125 12.2053 11.1009 4.4465 10.3908 3.4079 7.9626 46.1426 68.3960 20.1958 3.9511 2.9865 7.5911 0.1551 5.9051 120.5242 1.7530 30.3861 4.3250 89.8672 64.0761 6.4111 31.4062 2.0292 9.3728 15.0211 32.2220 1.3911 13.5996 11.0425 1.8958 10.1608 32.6853 94.0414 11.2425 7.5050 5.2407 13.7349 11.0668 12.5070 9.4916 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