Gaussian 09 GINC-KIMIK2080 CBGUSER 000081773 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.4105999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,2,3,4,5/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:31SSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2153.inp" -scrdir="/scratch/" chk=000081773.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081773 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 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 0 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 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 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 4 7 5 5 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.0484 1.8349 2.0537 1.8086 2.0515 2.0514 1.5313 1.5314 1.5314 1.5313 1.5314 1.5314 1.0965 1.0974 1.0943 1.0964 1.0964 1.0964 1.0933 1.0979 1.096 1.0962 1.0981 1.0934 1.0964 1.0966 1.0965 1.0944 1.0974 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 3 1 1 1 8 8 9 2 2 2 11 11 12 6 6 6 14 14 15 6 6 6 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 1 2 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 5 5 4 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 100.9959 101.7249 105.599 105.5106 105.4814 108.701 108.3753 108.7048 110.306 110.4007 110.2958 108.7023 108.3718 108.7011 110.3118 110.4018 110.2945 111.882 109.945 113.7463 106.6882 108.3554 105.8175 111.6717 111.7218 110.8446 108.0799 107.1633 107.1312 113.514 109.6047 112.4431 104.919 109.5786 106.2639 112.5357 109.5581 113.5691 106.1897 109.5807 104.8701 111.8072 111.7541 110.7939 108.0938 107.0617 107.0906 113.7764 109.9095 111.9603 105.7835 108.3563 106.6368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 7 4 4 4 1 2 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 1 1 1 1 2 2 2 2 3 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 6 6 6 4 7 7 7 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 8 9 10 5 11 12 13 4 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 90.0046 59.9967 179.8978 -60.2113 -89.9942 59.995 179.9017 -60.213 89.9983 -90.0011 54.9343 173.2903 -68.2573 -63.759 54.597 173.0495 174.0854 -67.5586 50.8939 60.8678 -60.316 -179.7204 179.7598 58.576 -60.8284 -58.0228 -179.2066 61.389 75.0871 -167.9754 -50.0203 -44.0617 72.8758 -169.1692 -166.2233 -49.2858 68.6692 50.2312 168.1205 -75.0004 -68.4621 49.4272 166.3063 169.3793 -72.7314 44.1477 60.3787 -60.9418 179.7177 179.2736 57.953 -61.3874 -58.5046 -179.8251 60.8345 68.1393 -173.4565 -55.1385 -51.0096 67.3947 -174.2874 -173.1784 -54.7742 63.5438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 9045 NPrTT= 40792 LenC2= 7776 LenP2D= 22196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.80D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00323 0.00347 0.00351 0.00351 0.00356 0.00371 0.00824 0.01491 0.01814 0.03223 0.03494 0.03978 0.04025 0.05379 0.05380 0.05403 0.05457 0.05480 0.05487 0.05660 0.05683 0.05686 0.05690 0.05748 0.05753 0.05874 0.05920 0.07136 0.07190 0.08824 0.15096 0.15459 0.15884 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16015 0.16032 0.16065 0.16126 0.16260 0.16391 0.16431 0.16532 0.16787 0.16959 0.18580 0.23967 0.24346 0.25181 0.25685 0.26713 0.27391 0.29292 0.29296 0.29308 0.29311 0.29317 0.29387 0.29583 0.30228 0.33810 0.33907 0.33964 0.33976 0.34061 0.34070 0.34079 0.34081 0.34088 0.34094 0.34105 0.34120 0.34144 0.34196 0.34313 0.34335 0.34433 0.34488 RFO step: Lambda=-3.92814271D-08. 1 2 3 0.00219234 0.00000198 0.00000000 0.00000106 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 4.24533 3.69550 4.24540 3.69551 4.34776 4.34740 2.90753 2.92294 2.90747 2.90746 2.92296 2.90754 2.08587 2.09325 2.08708 2.08743 2.08771 2.09174 2.08691 2.09333 2.08566 2.08567 2.09333 2.08691 2.08770 2.08742 2.09174 2.08708 2.09326 2.08587 1.81108 1.81099 1.90114 1.90098 1.87173 1.90694 1.78097 1.90759 1.95266 1.95596 1.95106 1.90761 1.78095 1.90690 1.95109 1.95599 1.95265 1.94242 1.91179 1.93706 1.89223 1.89309 1.88580 1.94909 1.94858 1.89834 1.89708 1.88466 1.88393 1.94198 1.90890 1.94469 1.88379 1.88921 1.89363 1.94467 1.90890 1.94199 1.89363 1.88923 1.88378 1.94857 1.94906 1.89834 1.89713 1.88391 1.88466 1.93708 1.91180 1.94240 1.88580 1.89308 1.89223 1.50670 1.01994 3.08930 -1.12608 -1.50750 1.12542 -3.08993 -1.02061 1.64709 -1.64681 1.01781 3.10999 -1.09235 -0.94112 1.15106 -3.05128 3.13474 -1.05626 1.02459 1.06250 -1.06548 3.14070 3.09907 0.97109 -1.10591 -0.97413 -3.10211 1.10408 1.12284 -3.08078 -0.98731 -0.99371 1.08585 -3.10387 3.08128 -1.12234 0.97113 0.98729 3.08075 -1.12288 -0.97116 1.12230 -3.08133 3.10381 -1.08591 0.99364 1.06533 -1.06269 -3.14089 3.10198 0.97396 -1.10423 -0.97118 -3.09920 1.10579 1.09227 -3.11006 -1.01788 -1.02467 1.05618 -3.13482 3.05115 -1.15119 0.94100 -0.00001 -0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00007 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 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 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 -0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00001 0.00003 0.00001 -0.00001 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 0.00001 -0.00001 0.00001 0.00005 0.00002 0.00007 0.00007 0.00015 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00039 0.00037 0.00035 0.00015 0.00024 0.00024 0.00023 0.00034 -0.00035 0.00016 0.00014 0.00013 0.00017 0.00016 0.00014 0.00021 0.00020 0.00019 0.00033 0.00033 0.00033 0.00035 0.00035 0.00034 0.00032 0.00031 0.00031 -0.00001 0.00001 -0.00001 -0.00007 -0.00005 -0.00007 -0.00002 -0.00001 -0.00002 0.00006 0.00004 0.00006 0.00006 0.00005 0.00006 0.00009 0.00007 0.00009 -0.00032 -0.00033 -0.00033 -0.00030 -0.00031 -0.00031 -0.00032 -0.00033 -0.00033 -0.00011 -0.00013 -0.00014 -0.00015 -0.00017 -0.00018 -0.00013 -0.00014 -0.00015 -0.00019 -0.00016 -0.00019 -0.00011 0.00010 0.00018 -0.00005 0.00003 -0.00004 -0.00005 0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00014 -0.00010 0.00007 0.00012 0.00032 -0.00003 0.00001 -0.00005 0.00004 -0.00003 0.00006 -0.00007 0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00005 0.00003 0.00000 0.00002 0.00005 -0.00005 -0.00001 -0.00002 -0.00006 0.00005 -0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00005 0.00003 -0.00005 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00031 -0.00066 -0.00062 -0.00057 0.00086 -0.00111 -0.00110 -0.00105 -0.00047 -0.00166 0.00039 0.00043 0.00044 0.00037 0.00041 0.00042 0.00028 0.00032 0.00034 0.00050 0.00049 0.00053 0.00049 0.00048 0.00052 0.00054 0.00052 0.00056 0.00006 0.00011 0.00012 0.00016 0.00020 0.00021 0.00008 0.00012 0.00013 -0.00008 -0.00006 -0.00001 -0.00009 -0.00007 -0.00002 -0.00011 -0.00009 -0.00004 -0.00042 -0.00041 -0.00044 -0.00047 -0.00046 -0.00049 -0.00047 -0.00046 -0.00049 -0.00045 -0.00044 -0.00041 -0.00037 -0.00036 -0.00033 -0.00040 -0.00039 -0.00036 -0.00018 -0.00019 -0.00018 -0.00015 0.00008 0.00017 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00009 -0.00007 0.00014 0.00019 0.00048 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00008 0.00004 -0.00002 0.00004 0.00006 -0.00004 0.00000 -0.00003 -0.00007 0.00006 -0.00001 0.00005 -0.00005 -0.00002 -0.00001 0.00004 -0.00002 0.00007 0.00004 -0.00007 -0.00001 0.00002 -0.00004 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00026 -0.00027 -0.00025 -0.00022 0.00101 -0.00087 -0.00086 -0.00082 -0.00013 -0.00201 0.00055 0.00058 0.00057 0.00054 0.00057 0.00056 0.00050 0.00053 0.00052 0.00084 0.00082 0.00086 0.00085 0.00083 0.00086 0.00085 0.00083 0.00087 0.00005 0.00011 0.00011 0.00009 0.00015 0.00014 0.00005 0.00011 0.00011 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00074 -0.00074 -0.00077 -0.00077 -0.00077 -0.00080 -0.00079 -0.00079 -0.00082 -0.00057 -0.00057 -0.00055 -0.00052 -0.00053 -0.00051 -0.00052 -0.00053 -0.00051 4.24515 3.69531 4.24522 3.69536 4.34784 4.34757 2.90751 2.92297 2.90746 2.90745 2.92297 2.90751 2.08587 2.09324 2.08708 2.08740 2.08771 2.09174 2.08690 2.09330 2.08566 2.08566 2.09331 2.08690 2.08770 2.08740 2.09174 2.08708 2.09324 2.08587 1.81099 1.81091 1.90128 1.90117 1.87220 1.90694 1.78096 1.90757 1.95268 1.95593 1.95110 1.90758 1.78096 1.90693 1.95110 1.95595 1.95267 1.94240 1.91177 1.93707 1.89227 1.89307 1.88580 1.94901 1.94863 1.89832 1.89711 1.88472 1.88388 1.94198 1.90887 1.94462 1.88386 1.88921 1.89367 1.94462 1.90888 1.94198 1.89367 1.88921 1.88385 1.94861 1.94899 1.89833 1.89715 1.88388 1.88472 1.93709 1.91178 1.94239 1.88580 1.89307 1.89226 1.50644 1.01967 3.08905 -1.12630 -1.50649 1.12455 -3.09078 -1.02143 1.64696 -1.64882 1.01836 3.11057 -1.09177 -0.94058 1.15163 -3.05071 3.13524 -1.05573 1.02511 1.06333 -1.06467 3.14156 3.09992 0.97192 -1.10504 -0.97328 -3.10128 1.10494 1.12290 -3.08067 -0.98720 -0.99363 1.08599 -3.10372 3.08134 -1.12223 0.97124 0.98726 3.08073 -1.12284 -0.97118 1.12228 -3.08129 3.10379 -1.08593 0.99368 1.06459 -1.06343 3.14153 3.10121 0.97319 -1.10503 -0.97197 -3.09999 1.10497 1.09170 -3.11064 -1.01843 -1.02519 1.05566 -3.13532 3.05062 -1.15171 0.94049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.006843 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.841488e-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 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 4 7 5 5 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.2465 1.9556 2.2466 1.9556 2.3007 2.3005 1.5386 1.5468 1.5386 1.5386 1.5468 1.5386 1.1038 1.1077 1.1044 1.1046 1.1048 1.1069 1.1043 1.1077 1.1037 1.1037 1.1077 1.1043 1.1048 1.1046 1.1069 1.1044 1.1077 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 2 3 1 1 1 8 8 9 2 2 2 11 11 12 6 6 6 14 14 15 6 6 6 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 1 2 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 5 5 4 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.7672 103.7618 108.9273 108.9183 107.242 109.2598 102.0418 109.2971 111.8792 112.0685 111.7877 109.2982 102.0409 109.2571 111.7892 112.0697 111.8788 111.2927 109.5374 110.9856 108.4166 108.4658 108.0485 111.6746 111.6456 108.7668 108.6945 107.9828 107.9411 111.2675 109.3721 111.4223 107.9334 108.2438 108.4968 111.4213 109.3719 111.268 108.4969 108.2449 107.9329 111.6449 111.6728 108.7667 108.6976 107.9403 107.9831 110.9866 109.5381 111.2914 108.0481 108.4656 108.4169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 3 7 4 4 4 1 2 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 1 1 1 1 2 2 2 2 3 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 6 6 6 4 7 7 7 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 8 9 10 5 11 12 13 4 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 86.3276 58.4384 177.0038 -64.5195 -86.3735 64.4818 -177.0397 -58.4764 94.3714 -94.3554 58.3163 178.1896 -62.5868 -53.9222 65.9511 -174.8253 179.6076 -60.5191 58.7045 60.8765 -61.0477 179.949 177.5636 55.6394 -63.3639 -55.8137 -177.7379 63.2588 64.3343 -176.5156 -56.5686 -56.9356 62.2145 -177.8384 176.5446 -64.3053 55.6418 56.5673 176.5138 -64.3365 -55.6433 64.3032 -176.5472 177.8353 -62.2182 56.9314 61.0387 -60.8877 180.0405 177.7303 55.8038 -63.2679 -55.6445 -177.571 63.3573 62.5823 -178.1936 -58.3203 -58.7093 60.5149 -179.6119 174.8178 -65.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.4105999999999 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,2,3,4,5/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:31SSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141039 0.000000 2.048437 4.211434 0.000000 4.209863 2.053680 3.265540 0.000000 3.265738 3.267872 2.051546 2.051388 0.000000 1.834942 5.491907 2.999498 5.489605 3.981541 0.000000 5.472946 1.808648 5.479927 2.999739 3.982757 6.456900 0.000000 2.741124 6.656445 3.257374 6.294961 4.663494 1.531307 7.723188 0.000000 2.735685 6.160809 4.397275 6.586981 5.279932 1.531425 7.051651 2.513525 0.000000 2.741244 5.323114 3.260383 5.201788 3.440056 1.531380 5.899367 2.514933 2.513429 0.000000 5.307437 2.718860 5.194880 3.257642 3.441012 5.894881 1.531294 7.133212 6.567427 5.022705 0.000000 6.133160 2.713364 6.570486 4.397418 5.278272 7.046366 1.531398 8.446959 7.332208 6.569573 2.513581 0.000000 6.643533 2.718916 6.293353 3.260609 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4.889038 2.920631 2.208225 5.976048 2.693294 3.479773 1.093260 5.017397 6.864164 7.047559 3.716383 3.048242 2.465557 3.824765 4.350446 3.720455 0.000000 3.714578 6.292607 4.296266 6.230311 4.423890 2.163072 6.703104 2.859674 2.665406 1.097937 5.700408 7.267098 7.969626 3.868603 2.727585 3.195189 2.957626 3.701173 2.476547 1.737453 0.000000 2.868314 4.584226 3.530782 4.750253 3.220780 2.197268 4.974802 3.480025 2.861148 1.096042 4.083070 5.549022 6.285166 4.340451 3.855542 3.729822 2.674609 3.854627 3.258633 1.788742 1.755226 0.000000 4.568185 2.854602 4.741061 3.530094 3.220240 4.968492 2.198484 6.278598 5.544827 4.082954 1.096240 2.861040 3.481216 7.001975 6.848653 6.309346 4.946794 6.364302 6.126594 4.231625 4.719513 3.079910 0.000000 6.276255 3.690436 6.224260 4.293340 4.425467 6.696015 2.162488 7.963111 7.260505 5.698108 1.098055 2.665963 2.857832 8.719795 8.498153 7.911245 6.614701 8.097304 7.780621 5.722218 6.226914 4.716180 1.754626 0.000000 5.415251 3.089508 4.889127 2.881944 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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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74112 1.22722 0.97898 1.00717 1.07923 0.93333 1.80391 1.79226 1.79928 0.21026 0.21111 0.21114 0.76735 0.62735 0.70513 0.71757 0.46220 0.63807 0.74112 1.22723 0.97887 1.00720 1.07815 0.93319 1.80412 1.79226 1.79942 0.21018 0.21111 0.21108 0.77067 0.62745 0.70737 0.71274 0.46036 0.63178 0.74120 1.22710 0.98017 1.00597 1.10335 0.92062 1.79772 1.79395 1.80237 0.21035 0.21117 0.20945 0.69515 0.64217 0.75864 0.62609 0.60483 0.71377 0.74120 1.22710 0.98019 1.00598 1.10344 0.92031 1.79753 1.79385 1.80259 0.21038 0.21123 0.20944 0.69269 0.64029 0.76110 0.62144 0.60543 0.71908 0.74121 1.22709 0.98014 1.00595 1.10585 0.90642 1.78834 1.81049 1.79539 0.21104 0.20894 0.21110 0.58414 0.85332 0.65785 0.38159 0.95287 0.63658 1.17442 0.81403 0.71633 0.62223 0.84649 0.86878 0.84555 0.06966 0.10180 0.07007 1.17439 0.81403 0.71646 0.61985 0.85236 0.87021 0.85191 0.06808 0.10384 0.07113 1.17423 0.81427 0.72513 0.66649 0.87372 0.91171 0.93300 0.12919 0.18633 0.23459 1.17423 0.81428 0.72599 0.68312 0.92533 0.86431 0.92945 0.20916 0.12370 0.21980 1.17423 0.81427 0.72461 0.67072 0.92059 0.93112 0.86733 0.21140 0.22130 0.12348 1.17423 0.81427 0.72445 0.67048 0.92012 0.93088 0.86755 0.21141 0.22128 0.12434 1.17423 0.81428 0.72592 0.68256 0.92576 0.86342 0.92943 0.20959 0.12285 0.21949 1.17424 0.81427 0.72504 0.66609 0.87338 0.91161 0.93283 0.12922 0.18709 0.23411 0.51191 0.24935 0.51314 0.27188 0.51178 0.24222 0.51215 0.25390 0.51212 0.25308 0.51115 0.26464 0.51304 0.24952 0.51313 0.26603 0.51131 0.24680 0.51123 0.24705 0.51330 0.26608 0.51295 0.24945 0.51204 0.25291 0.51200 0.25371 0.51108 0.26425 0.51175 0.24252 0.51337 0.27187 0.51184 0.24964 -0.0220 -3.2398 1.9639 3.7886 -103.1050 -120.7684 -123.1762 -0.0420 -0.0580 0.5515 12.5782 -5.0852 -7.4930 -0.0420 -0.0580 0.5515 -0.9657 -124.8028 36.3477 -0.0408 -63.7267 20.1333 -0.2267 -40.7488 12.4114 0.1096 -5124.2179 -1437.6991 -700.9011 -0.6006 -2.3188 -0.8857 9.5333 -0.8644 2.7635 -1113.6823 -1001.3588 -354.8273 -1.1331 -0.4227 -0.1119 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 0 256.4105999999999 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,2,3,4,5/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:31SSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.069457 0.000000 2.246531 4.881064 0.000000 4.881518 2.246569 3.704542 0.000000 3.700458 3.700126 2.300734 2.300545 0.000000 1.955573 6.434467 3.310915 6.198735 4.446766 0.000000 6.435239 1.955580 6.199002 3.310830 4.447079 7.413626 0.000000 2.859457 7.575336 3.541089 6.964245 5.061332 1.538597 8.621958 0.000000 2.734741 7.084392 4.642649 7.264083 5.746882 1.546754 8.053518 2.556056 0.000000 2.860078 6.114289 3.624276 5.871782 3.917738 1.538564 6.714546 2.552110 2.554648 0.000000 6.115978 2.860102 5.872497 3.623659 3.917972 6.715438 1.538563 7.903314 7.422524 5.762894 0.000000 7.084364 2.734736 7.263743 4.642624 5.746680 8.052561 1.546763 9.397598 8.424891 7.420394 2.554677 0.000000 7.576354 2.859421 6.965030 3.541417 5.062525 8.622496 1.538603 9.708543 9.398874 7.903346 2.552133 2.556063 0.000000 3.025049 8.014656 3.884949 7.439593 5.733875 2.195234 9.240111 1.103794 2.776450 3.515847 8.659584 9.962550 10.330554 0.000000 3.856660 8.427662 4.531059 7.846323 5.816822 2.175822 9.319819 1.107702 2.847130 2.800609 8.466719 10.071026 10.429856 1.793853 0.000000 3.061170 7.392632 2.963010 6.470653 4.484167 2.191848 8.427871 1.104436 3.517732 2.807128 7.704527 9.360923 9.378302 1.791757 1.790209 0.000000 2.895332 6.531784 4.942116 7.034077 5.737616 2.207873 7.417256 3.523086 1.104619 2.797567 6.842122 7.628321 8.836019 3.795263 3.858611 4.371588 0.000000 2.896735 7.534190 4.901162 7.705384 6.337258 2.207621 8.696025 2.797660 1.104768 3.522015 8.210359 9.033839 10.023650 2.562012 3.197558 3.798057 1.795270 0.000000 3.755680 7.984783 5.470012 8.136723 6.458174 2.172397 8.794264 2.815478 1.106902 2.812890 8.023240 9.151007 10.150371 3.131141 2.656804 3.839353 1.788964 1.788610 0.000000 3.082949 5.879617 3.083991 5.275260 3.124281 2.195308 6.440804 2.797747 3.519831 1.104347 5.451817 7.351663 7.473396 3.816297 3.138932 2.599597 3.807155 4.375158 3.832169 0.000000 3.855283 7.116771 4.609481 6.884647 4.848986 2.173691 7.554331 2.811867 2.829194 1.107742 6.474551 8.214452 8.744292 3.820098 2.605042 3.177072 3.175558 3.843511 2.635290 1.788863 0.000000 3.011656 5.452783 3.988611 5.568641 3.881250 2.196752 5.920512 3.516498 2.789622 1.103686 4.972022 6.490167 7.208080 4.367180 3.820470 3.814409 2.577668 3.805852 3.150061 1.789094 1.794703 0.000000 5.454265 3.011657 5.568851 3.987744 3.880587 5.920933 2.196739 7.207557 6.492097 4.971113 1.103686 2.789652 3.516509 7.961310 7.730608 7.139222 5.850915 7.308003 7.061967 4.833348 5.657492 4.077528 0.000000 7.118594 3.855299 6.885561 4.608960 4.849467 7.555464 2.173687 8.744439 8.216860 6.474881 1.107742 2.829207 2.811921 9.556886 9.220454 8.554325 7.606458 9.064923 8.725167 6.174821 7.061532 5.658789 1.794704 0.000000 5.882025 3.083004 5.276633 3.083253 3.125167 6.442615 2.195312 7.474099 7.354582 5.453121 1.104347 3.519860 2.797748 8.266273 8.041385 7.138273 6.926215 8.146701 7.947460 4.947139 6.175790 4.835773 1.789106 1.788856 0.000000 7.533521 2.896621 7.704706 4.901345 6.337034 8.694523 2.207619 10.022022 9.033070 8.207804 3.522027 1.104765 2.797691 10.499178 10.765940 9.982336 8.230069 9.541108 9.830596 8.143568 9.062134 7.305495 3.805835 3.843548 4.375163 0.000000 6.531457 2.895411 7.033340 4.941913 5.736815 7.415743 2.207856 8.834270 7.627891 6.839106 2.797500 1.104615 3.523078 9.374099 9.475213 8.916373 6.761847 8.230619 8.332035 6.922406 7.603111 5.847942 2.577599 3.175427 3.807118 1.795299 0.000000 7.985138 3.755678 8.136704 5.469958 6.458247 8.793747 2.172403 10.149413 9.151520 8.021600 2.812998 1.106902 2.815426 10.781312 10.749752 10.111053 8.333083 9.831821 9.794832 7.944954 8.723218 7.060651 3.150221 2.635392 3.832246 1.788600 1.788964 0.000000 7.394114 3.061091 6.471903 2.963334 4.485912 8.429046 2.191866 9.378848 9.362749 7.705461 2.807209 3.517743 1.104436 10.015064 10.108773 8.934182 8.918686 9.984355 10.112638 7.138522 8.555116 7.140733 3.814459 3.177216 2.599666 3.798045 4.371587 3.839347 0.000000 8.428898 3.856643 7.847267 4.531238 5.818077 9.320603 2.175839 10.430002 10.072636 8.467014 2.800614 2.847204 1.107704 11.117953 11.078533 10.108296 9.477389 10.767879 10.751041 8.040872 9.220561 7.731486 3.820491 2.605084 3.138871 3.197706 3.858629 2.656824 1.790206 0.000000 8.015147 3.025015 7.440117 3.885666 5.735022 9.240152 2.195224 10.330264 9.963162 8.659116 3.515853 2.776381 1.103795 10.866614 11.117519 10.014383 9.375009 10.500186 10.781630 8.265252 9.556266 7.961140 4.367164 3.820116 3.816316 2.561966 3.795228 3.130959 1.791755 1.793859 0.000000 0.7071760 0.1874843 0.1701769 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= 194 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 40792 LenC2= 7423 LenP2D= 21006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.62D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 190 190 190 190 190 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2304.65935777965 -2304.66971545745 -0.010357677804 -2304.97414063477 -0.304425177315 -2305.00140560206 -0.027264967296 -2305.05599087968 -0.054585277618 -2305.06038340640 -0.004392526724 -2305.06069009054 -0.000306684139 -2305.06072370803 -0.000033617486 -2305.06072608044 -0.000002372411 -2305.06095441089 -0.000228330453 -2305.06095475234 -0.000000341443 -2305.06095464656 0.000000105774 -2305.06095479275 -0.000000146187 -2305.06095479595 -0.000000003204 -2305.06095479620 -0.000000000251 -2305.06095479627 -0.000000000063 -2305.06095479625 0.000000000016 -2305.06095480 17 2.299613092007e+03 -8.483947591369e+03 2.367477383948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.66288645e-03 -1.27463969e+00 7.72647517e-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 16 16 16 16 16 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 0.001166997 -0.048557475 -0.057988160 -0.008252558 -0.042895253 -0.065244473 -0.043962225 0.071779311 -0.015693028 0.044680370 0.070072482 -0.015764857 -0.000272958 -0.015776226 0.089822992 -0.018580226 -0.004159200 0.025994043 0.022615515 -0.005922631 0.031149081 -0.011567243 -0.001535831 0.002200443 0.003488682 -0.002957166 -0.008148744 -0.003909286 -0.009811305 0.009770039 0.004870151 -0.010924824 0.011244854 -0.002805775 -0.003748293 -0.007594596 0.012944740 -0.002224912 0.003364209 -0.000829610 0.000721421 -0.005574117 -0.003869108 -0.004568992 0.004462357 0.005611570 0.005531800 0.000532682 0.005200449 -0.003167582 -0.001080508 -0.001974865 0.000924876 -0.005789679 -0.003381928 0.000498121 0.005618022 0.003455202 0.007606343 -0.000631810 -0.005544859 -0.004198168 0.002888976 0.005478507 -0.000370555 -0.001799398 -0.005408918 -0.000174255 -0.002050349 0.005389912 -0.004178109 0.003021539 -0.003381925 0.007607253 -0.000769951 0.001878233 0.001098121 -0.005801983 -0.005231007 -0.002907609 -0.001134555 0.003316938 0.000527999 0.005593015 -0.005710173 0.005478176 0.000490885 0.004002813 -0.004451229 0.004479416 0.000582586 0.000683711 -0.005566344 0.089822992 0.020496930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2305.13705658918 -2305.13707013475 -0.000013545572 -2305.13706834325 0.000001791500 -2305.13707043056 -0.000002087304 -2305.13707046426 -0.000000033701 -2305.13707049117 -0.000000026911 -2305.13707049256 -0.000000001395 -2305.13707049265 -0.000000000085 -2305.13707049267 -0.000000000024 -2305.13707049 9 2.297656512226e+03 -8.239510195864e+03 2.246739015572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 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 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 -88.127593 -88.127586 -88.122719 -88.105186 -88.105172 -9.957990 -9.957988 -9.902081 -9.902079 -9.893833 -9.893831 -9.893438 -9.893436 -7.724700 -7.724682 -7.719949 -7.704161 -7.704147 -5.748845 -5.748835 -5.744767 -5.744758 -5.744016 -5.739942 -5.733096 -5.733081 -5.728800 -5.728787 -5.728739 -5.722202 -5.722189 -5.713473 -5.713458 -0.764350 -0.763176 -0.720875 -0.691216 -0.645687 -0.633125 -0.632934 -0.627749 -0.627695 -0.597406 -0.556302 -0.486054 -0.483528 -0.418662 -0.413816 -0.402274 -0.402112 -0.401870 -0.401469 -0.366858 -0.361165 -0.356995 -0.352938 -0.346408 -0.330837 -0.329424 -0.328658 -0.316896 -0.311727 -0.307616 -0.307324 -0.303138 -0.299338 -0.285545 -0.283479 -0.235334 -0.228907 -0.224972 -0.210690 -0.207722 -0.130997 -0.114751 -0.085229 -0.082130 -0.007463 -0.004965 0.083243 0.084942 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57.368166 57.368905 494.913338 495.027093 495.032845 495.122916 495.127022 2.297656512226D+03 PT3170.500S 2017-06-13T05:46:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S S S S 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 0.087326 0.095700 -0.044098 -0.043274 -0.058328 -0.129353 -0.142263 -0.648671 -0.669376 -0.659058 -0.659022 -0.667526 -0.647885 0.238739 0.214985 0.246000 0.233951 0.234798 0.224213 0.237442 0.220842 0.241895 0.241718 0.220621 0.237600 0.235052 0.234285 0.224671 0.245732 0.214758 0.238526 0.00000 -9.95799 -9.95799 -9.90208 -9.90208 -9.89383 -9.89383 -9.89344 -9.89344 -7.72470 -7.72468 -7.71995 -7.70416 -7.70415 -5.74885 -5.74884 -5.74477 -5.74476 -5.74402 -5.73994 -5.73310 -5.73308 -5.72880 -5.72879 -5.72874 -5.72220 -5.72219 -5.71347 -5.71346 -0.76435 -0.76318 -0.72088 -0.69122 -0.64569 -0.63313 -0.63293 -0.62775 -0.62769 -0.59741 -0.55630 -0.48605 -0.48353 -0.41866 -0.41382 -0.40227 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201 202 203 204 205 206 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|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 -88.12759 -88.12759 -88.12272 -88.10519 -88.10517 -9.95799 -9.95799 -9.90208 -9.90208 -9.89383 -9.89383 -9.89344 -9.89344 -7.72470 -7.72468 -7.71995 -7.70416 -7.70415 -5.74885 -5.74884 -5.74477 -5.74476 -5.74402 -5.73994 -5.73310 -5.73308 -5.72880 -5.72879 -5.72874 -5.72220 -5.72219 -5.71347 -5.71346 -0.76435 -0.76318 -0.72088 -0.69122 -0.64569 -0.63313 -0.63293 -0.62775 -0.62769 -0.59741 -0.55630 -0.48605 -0.48353 -0.41866 -0.41382 -0.40227 -0.40211 -0.40187 -0.40147 -0.36686 -0.36117 -0.35699 -0.35294 -0.34641 -0.33084 -0.32942 -0.32866 -0.31690 -0.31173 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 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-0.000005158 0.000008302 -0.000004099 0.000001311 -0.000004309 -0.000002042 -0.000001248 0.000004185 -0.000008305 -0.000000157 0.000003170 -0.000008372 0.000000391 0.000001883 -0.000007601 0.000000704 0.000004392 -0.000007842 -0.000001553 -0.000002874 -0.000003331 0.000000814 -0.000002119 0.000000901 0.000002409 0.000012779 0.000004285 0.000006673 0.000007435 -0.000003860 0.000001849 0.000000463 -0.000000703 -0.000006783 0.000002052 0.000000652 -0.000002163 0.000001040 -0.000000631 256.4105999999999 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,2,3,4,5/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:31SSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000081773 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H18S5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.4105999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,2,3,4,5/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:31SSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2938.inp" -scrdir="/scratch/" chk=000081773-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 000081773 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 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 0 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 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| 0.000131 0.000039 0.052265 0.018420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.389158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.9776144677 206 444 206 73 73 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 31 31 31 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 0 256.4105999999999 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,2,3,4,5/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:31SSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.069457 0.000000 2.246531 4.881065 0.000000 4.881518 2.246569 3.704542 0.000000 3.700459 3.700126 2.300735 2.300545 0.000000 1.955572 6.434467 3.310915 6.198734 4.446766 0.000000 6.435239 1.955579 6.199001 3.310830 4.447078 7.413625 0.000000 2.859456 7.575337 3.541089 6.964245 5.061333 1.538597 8.621958 0.000000 2.734740 7.084392 4.642648 7.264083 5.746882 1.546753 8.053518 2.556055 0.000000 2.860078 6.114288 3.624275 5.871781 3.917738 1.538565 6.714545 2.552111 2.554648 0.000000 6.115978 2.860101 5.872497 3.623659 3.917971 6.715438 1.538563 7.903315 7.422523 5.762894 0.000000 7.084365 2.734736 7.263743 4.642625 5.746680 8.052560 1.546763 9.397599 8.424890 7.420393 2.554677 0.000000 7.576354 2.859421 6.965030 3.541417 5.062525 8.622495 1.538604 9.708543 9.398874 7.903345 2.552132 2.556063 0.000000 3.025048 8.014655 3.884948 7.439592 5.733875 2.195235 9.240111 1.103794 2.776450 3.515847 8.659583 9.962550 10.330553 0.000000 3.856659 8.427662 4.531059 7.846323 5.816823 2.175823 9.319819 1.107703 2.847131 2.800609 8.466719 10.071026 10.429856 1.793854 0.000000 3.061169 7.392632 2.963009 6.470652 4.484167 2.191848 8.427870 1.104436 3.517731 2.807128 7.704527 9.360923 9.378302 1.791757 1.790209 0.000000 2.895331 6.531785 4.942116 7.034077 5.737617 2.207872 7.417256 3.523085 1.104619 2.797568 6.842122 7.628321 8.836020 3.795262 3.858611 4.371587 0.000000 2.896735 7.534191 4.901161 7.705384 6.337259 2.207621 8.696025 2.797659 1.104768 3.522015 8.210359 9.033840 10.023650 2.562011 3.197558 3.798056 1.795269 0.000000 3.755680 7.984784 5.470012 8.136723 6.458174 2.172396 8.794264 2.815477 1.106902 2.812890 8.023241 9.151007 10.150372 3.131141 2.656804 3.839353 1.788964 1.788610 0.000000 3.082949 5.879617 3.083992 5.275260 3.124281 2.195308 6.440804 2.797747 3.519831 1.104347 5.451818 7.351664 7.473396 3.816296 3.138932 2.599596 3.807155 4.375157 3.832169 0.000000 3.855282 7.116771 4.609482 6.884647 4.848986 2.173691 7.554331 2.811867 2.829194 1.107742 6.474551 8.214453 8.744292 3.820098 2.605041 3.177071 3.175558 3.843510 2.635289 1.788863 0.000000 3.011656 5.452783 3.988611 5.568641 3.881251 2.196752 5.920511 3.516499 2.789621 1.103686 4.972022 6.490167 7.208079 4.367180 3.820471 3.814408 2.577668 3.805852 3.150062 1.789095 1.794703 0.000000 5.454265 3.011657 5.568850 3.987744 3.880586 5.920933 2.196740 7.207557 6.492096 4.971112 1.103687 2.789653 3.516509 7.961309 7.730608 7.139221 5.850915 7.308003 7.061967 4.833348 5.657492 4.077528 0.000000 7.118594 3.855299 6.885561 4.608960 4.849467 7.555464 2.173688 8.744440 8.216859 6.474881 1.107742 2.829207 2.811921 9.556886 9.220454 8.554325 7.606459 9.064923 8.725167 6.174822 7.061532 5.658789 1.794705 0.000000 5.882025 3.083004 5.276633 3.083253 3.125166 6.442614 2.195312 7.474099 7.354581 5.453120 1.104347 3.519860 2.797748 8.266273 8.041384 7.138272 6.926215 8.146701 7.947460 4.947139 6.175790 4.835773 1.789106 1.788857 0.000000 7.533521 2.896621 7.704706 4.901345 6.337034 8.694522 2.207619 10.022022 9.033069 8.207804 3.522026 1.104765 2.797691 10.499177 10.765939 9.982335 8.230069 9.541108 9.830596 8.143568 9.062134 7.305494 3.805836 3.843547 4.375163 0.000000 6.531458 2.895411 7.033341 4.941914 5.736815 7.415743 2.207856 8.834271 7.627891 6.839106 2.797501 1.104615 3.523079 9.374099 9.475214 8.916373 6.761848 8.230619 8.332036 6.922407 7.603111 5.847942 2.577600 3.175428 3.807119 1.795299 0.000000 7.985139 3.755677 8.136704 5.469958 6.458247 8.793747 2.172403 10.149413 9.151520 8.021600 2.812998 1.106902 2.815425 10.781312 10.749752 10.111052 8.333084 9.831821 9.794832 7.944954 8.723218 7.060651 3.150222 2.635391 3.832246 1.788600 1.788964 0.000000 7.394114 3.061091 6.471903 2.963335 4.485911 8.429046 2.191866 9.378848 9.362749 7.705460 2.807209 3.517743 1.104436 10.015063 10.108773 8.934181 8.918687 9.984355 10.112638 7.138522 8.555116 7.140733 3.814459 3.177216 2.599666 3.798045 4.371587 3.839347 0.000000 8.428898 3.856643 7.847267 4.531238 5.818077 9.320602 2.175838 10.430002 10.072636 8.467014 2.800614 2.847204 1.107704 11.117953 11.078532 10.108295 9.477389 10.767878 10.751041 8.040872 9.220561 7.731485 3.820491 2.605084 3.138871 3.197706 3.858629 2.656823 1.790206 0.000000 8.015148 3.025015 7.440117 3.885667 5.735022 9.240152 2.195224 10.330265 9.963162 8.659116 3.515853 2.776381 1.103796 10.866613 11.117519 10.014383 9.375010 10.500186 10.781631 8.265253 9.556267 7.961140 4.367165 3.820116 3.816316 2.561966 3.795228 3.130958 1.791755 1.793859 0.000000 C8H18S5 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 0 256.4105999999999 AuxInfo=1/0/N:8,9,10,11,12,13,6,7,1,2,3,4,5/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:31SSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7071760 0.1874843 0.1701770 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= 9045 NPrTT= 40792 LenC2= 7423 LenP2D= 21006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.62D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 190 190 190 190 190 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2304.75746097390 -2304.75660057113 0.000860402772 -2304.66210582640 0.094494744724 -2304.20395918154 0.458146644868 -2305.06082991310 -0.856870731564 -2305.08481271930 -0.023982806197 -2305.13370959759 -0.048896878295 -2305.13621264405 -0.002503046464 -2305.13684156013 -0.000628916078 -2305.13685484778 -0.000013287652 -2305.13705436909 -0.000199521308 -2305.13704872548 0.000005643611 -2305.13705520206 -0.000006476582 -2305.13705515979 0.000000042271 -2305.13705534039 -0.000000180597 -2305.13705535886 -0.000000018474 -2305.13705536065 -0.000000001791 -2305.13705536069 -0.000000000039 -2305.13705536067 0.000000000022 -2305.13705536072 -0.000000000053 -2305.13705536 20 2.297656459291e+03 -8.239510413676e+03 2.246739284557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747244. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 1.11D+03 2.17D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 5.24D+02 5.56D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 7.48D+00 8.62D-01. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 3.92D-03 7.09D-03. 48 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 4.37D-07 6.33D-05. 3 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 2.92D-11 6.62D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 4.91D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 426 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.830 0.005 177.814 -0.008 -5.969 148.266 617.298 0.042 401.497 -0.079 -73.638 368.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1376.100S 2017-06-13T05:52:38.000+02:00 -88.12759 -88.12759 -88.12271 -88.10517 -88.10516 -9.95799 -9.95799 -9.90209 -9.90208 -9.89384 -9.89384 -9.89344 -9.89344 -7.72470 -7.72468 -7.71994 -7.70415 -7.70414 -5.74885 -5.74883 -5.74476 -5.74476 -5.74401 -5.73994 -5.73310 -5.73308 -5.72879 -5.72878 -5.72873 -5.72219 -5.72218 -5.71346 -5.71345 -0.76435 -0.76318 -0.72087 -0.69121 -0.64568 -0.63313 -0.63294 -0.62775 -0.62769 -0.59740 -0.55630 -0.48606 -0.48353 -0.41866 -0.41382 -0.40228 -0.40211 -0.40188 -0.40148 -0.36686 -0.36117 -0.35700 -0.35294 -0.34641 -0.33084 -0.32942 -0.32866 -0.31689 -0.31173 -0.30762 -0.30732 -0.30314 -0.29934 -0.28554 -0.28348 -0.23533 -0.22890 -0.22497 -0.21069 -0.20772 -0.13099 -0.11474 -0.08522 -0.08213 -0.00746 -0.00496 0.08324 0.08493 0.10519 0.10695 0.10846 0.11259 0.11429 0.12080 0.15220 0.15567 0.15644 0.15713 0.15826 0.16364 0.16535 0.16793 0.16831 0.16999 0.19029 0.19259 0.19738 0.19771 0.22558 0.22977 0.23084 0.23813 0.27354 0.27388 0.27417 0.27586 0.29399 0.30863 0.30980 0.32701 0.33978 0.34123 0.35168 0.35481 0.37085 0.37156 0.38379 0.38493 0.40483 0.42888 0.43955 0.47001 0.47140 0.48153 0.48375 0.48502 0.49203 0.52602 0.53273 0.53989 0.55167 0.56677 0.57545 0.60100 0.60676 0.60745 0.61294 0.62942 0.65626 0.66867 0.69123 0.72684 0.75180 0.77971 0.86510 0.86703 0.92207 0.92380 0.94093 0.94719 0.95005 0.96224 1.04624 1.04702 1.05659 1.05696 1.08325 1.08367 1.12594 1.12607 1.13507 1.14083 1.14732 1.15910 1.20831 1.21088 1.24075 1.24348 1.24467 1.25303 5.01604 5.03942 5.05126 5.07523 5.08909 5.09993 5.12722 5.12878 5.14375 5.14839 5.15312 5.15808 5.19587 5.22660 5.25272 7.17016 7.24820 7.26299 7.34591 7.35221 22.46755 22.46818 22.61864 22.62028 22.62109 22.62259 22.63473 22.63572 191.36036 191.46406 191.46726 191.56898 191.57244 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 S S S S S 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 0.046981 0.046967 -0.047377 -0.047389 -0.077365 -0.093992 -0.093978 -0.631892 -0.656106 -0.628536 -0.628569 -0.656102 -0.631879 0.230755 0.208899 0.241097 0.235694 0.235173 0.221927 0.234465 0.208993 0.232624 0.232630 0.208999 0.234463 0.235167 0.235697 0.221925 0.241081 0.208897 0.230753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S S S C C C C C C C C 0.046981 0.046967 -0.047377 -0.047389 -0.077365 -0.093992 -0.093978 0.048859 0.036688 0.047546 0.047523 0.036687 0.048851 0.00000 -1.07790266e-04 1.43668495e+00 7.94424019e-01 3.21830055e+02 4.68301949e-03 1.77814225e+02 -8.00494348e-03 -5.96935467e+00 1.48266418e+02 -4.1612 -0.0014 0.0018 0.0021 4.4762 5.7290 19.8962 22.7556 32.0721 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 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 19.8544 21.8428 31.6647 44.4268 56.5291 59.6628 91.1345 129.4706 147.8233 171.0594 183.5212 203.5777 204.9320 259.3321 261.2086 264.9070 270.0459 274.5551 276.9479 283.6488 285.3153 306.5623 346.0898 346.8392 362.3469 387.0821 387.9006 389.4358 392.0542 431.0341 434.2650 505.1341 505.4834 786.2058 786.2754 929.7804 929.8989 930.9269 930.9781 954.2610 954.4888 1017.2839 1017.5820 1022.3007 1022.4573 1154.4447 1159.2880 1232.9827 1233.4176 1242.3675 1242.7008 1374.9273 1375.0412 1377.5761 1378.4357 1401.4302 1402.2477 1446.4680 1446.7593 1458.2744 1460.2929 1462.3841 1462.5224 1471.6677 1471.9804 1473.7542 1473.9656 1489.4799 1490.2555 2973.7167 2973.8045 2975.4622 2975.5427 2978.7072 2979.1156 3067.4234 3067.5631 3069.6864 3069.8284 3074.3452 3074.6509 3087.3986 3087.4474 3093.8909 3094.0866 3097.0840 3097.2977 4.9723 4.5283 3.3849 3.5925 4.8384 6.0640 7.1209 11.1764 6.3868 6.6947 9.7419 1.0163 1.0402 1.1455 1.0703 2.0669 1.9958 1.2482 1.3427 2.7245 2.9287 14.4843 3.2834 3.3214 27.8487 2.4422 2.4461 3.1913 3.2978 8.0314 8.0788 3.1722 3.1599 3.2884 3.2960 1.5271 1.5270 1.5547 1.5545 1.2041 1.2041 1.4672 1.4690 1.4307 1.4308 1.8790 1.8807 3.0901 3.0825 3.0457 3.0449 1.1931 1.1937 1.2062 1.2058 1.1964 1.1967 1.0471 1.0471 1.0476 1.0476 1.0481 1.0480 1.0529 1.0528 1.0519 1.0519 1.0513 1.0512 1.0366 1.0367 1.0358 1.0358 1.0365 1.0364 1.0971 1.0971 1.0977 1.0977 1.0971 1.0970 1.1010 1.1010 1.1004 1.1004 1.1001 1.1001 0.0012 0.0013 0.0020 0.0042 0.0091 0.0127 0.0348 0.1104 0.0822 0.1154 0.1933 0.0248 0.0257 0.0454 0.0430 0.0855 0.0858 0.0554 0.0607 0.1291 0.1405 0.8020 0.2317 0.2354 2.1543 0.2156 0.2168 0.2852 0.2987 0.8792 0.8976 0.4769 0.4757 1.1976 1.2006 0.7778 0.7779 0.7938 0.7938 0.6460 0.6463 0.8946 0.8962 0.8810 0.8813 1.4755 1.4892 2.7679 2.7629 2.7697 2.7705 1.3289 1.3298 1.3487 1.3499 1.3845 1.3864 1.2907 1.2913 1.3126 1.3162 1.3206 1.3208 1.3435 1.3439 1.3462 1.3465 1.3742 1.3755 5.4011 5.4014 5.4030 5.4032 5.4184 5.4196 6.0819 6.0823 6.0943 6.0949 6.1094 6.1098 6.1831 6.1833 6.2062 6.2069 6.2171 6.2178 0.3201 0.2296 0.3396 0.1088 0.3512 0.3722 0.9781 0.0249 2.3639 0.2353 0.4970 0.0001 0.0034 0.1337 0.0367 3.8042 0.7501 0.1463 0.1567 0.4872 0.8238 3.9775 1.2693 0.0068 4.6850 0.2048 0.0742 8.6049 0.9516 2.5715 17.9331 9.9239 4.5414 0.3106 0.5812 0.1054 1.6364 1.3025 0.8912 0.0203 0.0236 2.5274 4.9135 1.7750 0.3005 249.8459 87.8337 1.3517 11.3084 12.2500 6.9202 2.1293 65.4622 35.4918 18.4764 13.9026 8.4453 0.3818 0.2185 0.9912 0.3991 0.0076 2.0610 1.7568 30.3752 17.3422 12.5305 13.3078 33.3800 28.2802 11.9368 0.1534 34.4021 71.2207 40.2001 6.5012 3.5389 6.9428 10.4404 69.0287 61.2276 9.3451 7.1434 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