Gaussian 09 GINC-KIMIK2069 CBGUSER 000191626 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.15156099999984 0 1 AuxInfo=1/0/N:19,17,16,14,20,12,13,15,18,11,10,9,6,8,5,7,3,4,2,1/CRV:1.3,2.3,5.3,9.3,11.2,14.1,16.1,19.4/rA:32SP4OOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;s2;s2;;s2;;;;;s4;s1s12;s3s12;s3s9s13;s6s14;s9;s8s9s10;s17;s10s11s19;s12;s13;s14;s15;s16;s16;s17;s5;s6;s19;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19503.inp" -scrdir="/scratch/" chk=000191626.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 000191626 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 R33 R34 1 1 2 2 2 3 3 4 5 6 6 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 2 13 4 5 7 14 15 12 28 16 29 18 15 17 18 18 20 20 31 32 13 14 21 15 22 16 23 24 25 26 19 27 20 30 2.0991 1.8197 1.673 1.6411 1.4557 1.4507 1.4446 1.4214 0.997 1.4232 0.9923 1.2064 1.4808 1.3862 1.5104 1.3792 1.3565 1.3747 1.0124 1.0036 1.5469 1.5497 1.1166 1.543 1.1162 1.5343 1.1182 1.1326 1.1118 1.1092 1.3677 1.1051 1.447 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 14 2 2 16 15 15 17 18 20 20 31 4 4 4 13 13 14 1 1 1 12 12 15 3 3 3 12 12 16 3 3 3 9 9 13 6 6 6 14 14 25 9 9 19 8 8 9 17 17 20 10 10 11 1 2 2 2 2 2 2 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 4 5 7 5 7 7 15 12 28 29 17 18 18 20 31 32 32 13 14 21 14 21 21 12 15 22 15 22 22 12 16 23 16 23 23 9 13 24 13 24 24 14 25 26 25 26 26 19 27 27 9 10 10 20 30 30 11 19 19 93.5234 95.6326 104.537 119.4447 103.4007 116.4257 114.6439 112.3003 116.3213 119.8357 109.9263 122.4578 117.4449 120.028 121.5881 120.1195 121.6132 117.7641 114.3751 108.8417 102.4619 105.4494 112.7004 113.189 110.8121 108.6888 106.845 106.7261 111.4545 112.3277 106.6695 108.7469 103.6193 114.1166 112.807 110.2039 109.97 106.519 103.4558 113.8197 107.3442 115.1832 110.1067 108.8205 103.8008 112.2606 111.9186 109.564 121.1535 118.0399 120.8043 115.5318 127.8876 116.5777 118.3009 121.2223 120.4747 116.7898 122.3298 120.8757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 13 13 13 2 2 2 1 5 7 1 4 7 15 15 15 14 14 14 2 2 2 29 29 29 17 17 17 18 18 18 15 15 18 18 15 15 17 17 20 20 18 18 31 31 32 32 4 4 4 14 14 14 21 21 21 4 4 4 13 13 13 21 21 21 1 1 1 12 12 12 22 22 22 3 3 3 12 12 12 23 23 23 9 9 27 27 17 17 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 2 2 2 13 13 13 4 4 4 5 5 5 14 14 14 15 15 15 12 12 12 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 4 5 7 12 15 22 12 12 12 28 28 28 12 16 23 9 13 24 13 14 21 14 25 26 3 13 24 3 13 24 19 27 19 27 8 10 8 10 8 9 11 19 10 19 10 19 1 15 22 1 15 22 1 15 22 3 16 23 3 16 23 3 16 23 3 9 24 3 9 24 3 9 24 6 25 26 6 25 26 6 25 26 20 30 20 30 10 11 10 11 -24.9463 80.4896 -149.6409 17.0117 -99.9631 138.6075 30.6607 -75.7654 157.5748 -45.1551 54.4009 -177.8187 -16.1035 107.4036 -135.371 -109.0816 14.6956 136.52 -22.7757 94.8458 -145.0541 -46.8516 76.5814 -166.8025 60.8953 -58.5182 172.7876 -116.0736 124.5128 -4.1814 -178.681 0.7741 -1.788 177.667 -2.1773 178.3935 -179.2233 1.3475 -179.4813 -0.1339 178.5486 -0.6631 3.0387 -177.7373 174.718 -6.058 -0.7324 117.4425 -119.5793 -120.2752 -2.1003 120.8778 115.7767 -126.0484 -3.0703 -112.579 127.3139 0.5349 10.5642 -109.5429 123.6781 134.2032 14.0962 -112.6828 112.4307 -126.2151 -1.627 -7.1272 114.227 -121.1849 -129.5589 -8.2048 116.3834 50.7117 -70.6913 165.6172 169.6473 48.2443 -75.4472 -62.2344 176.3626 52.6711 0.9895 -179.5329 -178.4504 1.0271 0.2656 -178.9146 -179.2159 1.6039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 11628 NPrTT= 58424 LenC2= 10067 LenP2D= 31845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.73D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00365 0.00516 0.00872 0.00956 0.00998 0.01726 0.01762 0.01923 0.01986 0.02002 0.02026 0.02181 0.02410 0.02723 0.03157 0.03576 0.03684 0.04267 0.04560 0.04837 0.05281 0.05538 0.05773 0.05894 0.06105 0.06348 0.06868 0.07757 0.08090 0.08989 0.09429 0.10794 0.11786 0.13073 0.14113 0.14611 0.15409 0.15717 0.15991 0.16003 0.16034 0.16107 0.16606 0.17265 0.18052 0.19744 0.20922 0.21926 0.22454 0.22801 0.24203 0.24530 0.24980 0.25022 0.25523 0.25705 0.26841 0.28250 0.29460 0.29981 0.30671 0.31319 0.31759 0.31916 0.32167 0.32454 0.32808 0.33125 0.33424 0.35413 0.35541 0.37188 0.37408 0.37682 0.40596 0.41410 0.42954 0.44320 0.45593 0.46051 0.47171 0.47855 0.49115 0.49813 0.50436 0.50840 0.52688 0.79218 1.00616 RFO step: Lambda=-3.85580601D-07. 1 2 3 0.00174372 0.00000207 0.00000000 0.00000157 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 D85 D86 D87 D88 D89 D90 4.41685 3.58962 3.34964 3.23116 2.97380 2.83696 2.84025 2.77400 1.92576 2.75332 1.87771 2.37576 2.77373 2.61459 2.83087 2.60890 2.54811 2.59206 1.92707 1.92108 3.01138 2.92708 2.08208 2.93580 2.07772 2.90549 2.08327 2.08037 2.09664 2.08572 2.60225 2.06655 2.74434 2.06257 1.53598 1.58088 1.87241 2.11087 1.84616 2.00812 1.99178 1.89504 1.99531 2.02035 1.88734 2.18142 2.00489 2.09672 2.11946 2.05491 2.13323 2.09498 1.98739 1.91437 1.81806 1.83532 1.93628 1.97642 1.96315 1.93052 1.81099 1.85612 1.92530 1.98056 1.82580 1.93260 1.83453 2.03968 1.92568 1.89436 1.96525 1.82665 1.80670 2.03426 1.83889 1.98169 1.92745 1.93853 1.84617 1.95542 1.90297 1.88933 2.12252 2.06089 2.09965 2.05399 2.19187 2.03732 2.04214 2.10427 2.13677 2.03830 2.14722 2.09765 -0.63998 1.22285 -2.73423 0.48767 -1.58500 2.56841 0.75521 -1.13241 2.93539 -0.85574 0.81409 3.03932 -0.58926 1.62251 -2.61826 -1.69701 0.52911 2.60914 -0.53403 1.51697 -2.64559 -0.85249 1.32802 -2.90908 1.68930 -0.42190 -2.63665 -1.47145 2.70053 0.48578 -3.13348 0.02480 0.02821 -3.09670 -0.02506 3.11453 3.09839 -0.04521 -3.11910 0.02468 -3.13603 0.01242 0.00093 3.13588 3.13020 -0.01804 -0.10794 2.00783 -2.12067 -2.20405 -0.08829 2.06640 1.93625 -2.23116 -0.07648 -1.74457 2.39488 0.22024 0.39923 -1.74450 2.36404 2.51607 0.37234 -1.80230 1.88097 -2.21905 -0.07691 -0.25557 1.92760 -2.21344 -2.37533 -0.19216 1.94998 0.94703 -1.22383 2.96840 3.03458 0.86372 -1.22724 -1.05820 3.05412 0.96316 0.00857 -3.13114 3.13312 -0.00659 -0.03054 3.11812 3.10913 -0.02539 0.00007 -0.00005 0.00012 -0.00006 -0.00021 0.00007 0.00003 0.00003 -0.00008 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00010 -0.00006 0.00002 0.00000 0.00000 0.00006 0.00002 0.00002 0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00008 -0.00009 0.00003 0.00000 0.00011 0.00006 -0.00009 0.00000 0.00007 -0.00001 0.00003 0.00006 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00011 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00002 -0.00003 0.00007 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00012 0.00027 -0.00023 -0.00004 0.00021 0.00016 0.00004 0.00006 0.00008 -0.00005 0.00004 0.00002 0.00004 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-0.00374 -0.00247 -0.00238 -0.00225 -0.00155 -0.00146 -0.00133 0.00068 0.00107 -0.00028 0.00010 0.00003 -0.00043 0.00090 0.00044 -0.00085 -0.00036 0.00019 0.00013 0.00002 0.00008 0.00058 0.00064 0.00137 0.00139 0.00127 0.00129 0.00130 0.00119 0.00134 0.00135 0.00124 -0.00109 -0.00182 -0.00133 -0.00118 -0.00192 -0.00142 -0.00082 -0.00155 -0.00106 -0.00099 -0.00092 -0.00110 -0.00099 -0.00091 -0.00110 -0.00126 -0.00118 -0.00137 0.00098 0.00099 0.00080 0.00153 0.00154 0.00135 0.00134 0.00134 0.00115 0.00004 -0.00010 -0.00036 -0.00050 0.00005 -0.00001 0.00019 0.00012 4.41710 3.58949 3.35008 3.23106 2.97359 2.83729 2.84020 2.77407 1.92565 2.75340 1.87765 2.37576 2.77376 2.61466 2.83082 2.60916 2.54799 2.59209 1.92709 1.92111 3.01159 2.92720 2.08212 2.93594 2.07776 2.90532 2.08332 2.08039 2.09655 2.08576 2.60219 2.06651 2.74447 2.06259 1.53626 1.58051 1.87232 2.11093 1.84697 2.00835 1.99130 1.89511 1.99531 2.02038 1.88755 2.18141 2.00497 2.09666 2.11943 2.05493 2.13329 2.09491 1.98717 1.91440 1.81798 1.83558 1.93659 1.97610 1.96319 1.93060 1.81084 1.85595 1.92572 1.98035 1.82581 1.93303 1.83429 2.03994 1.92572 1.89382 1.96556 1.82673 1.80670 2.03367 1.83902 1.98182 1.92741 1.93841 1.84609 1.95567 1.90286 1.88941 2.12260 2.06067 2.09979 2.05414 2.19168 2.03736 2.04213 2.10432 2.13673 2.03840 2.14722 2.09754 -0.63989 1.22366 -2.73418 0.48698 -1.58556 2.56814 0.75592 -1.13158 2.93604 -0.85505 0.81463 3.04045 -0.58863 1.62373 -2.61760 -1.69625 0.52939 2.60960 -0.53546 1.51575 -2.64722 -0.85644 1.32428 -2.91282 1.68683 -0.42428 -2.63890 -1.47300 2.69907 0.48445 -3.13280 0.02586 0.02793 -3.09660 -0.02503 3.11410 3.09929 -0.04477 -3.11995 0.02433 -3.13584 0.01254 0.00095 3.13596 3.13078 -0.01740 -0.10656 2.00922 -2.11940 -2.20276 -0.08698 2.06759 1.93759 -2.22981 -0.07524 -1.74566 2.39306 0.21891 0.39805 -1.74642 2.36262 2.51525 0.37079 -1.80336 1.87997 -2.21997 -0.07801 -0.25655 1.92669 -2.21454 -2.37659 -0.19334 1.94861 0.94802 -1.22284 2.96919 3.03612 0.86526 -1.22589 -1.05687 3.05546 0.96431 0.00861 -3.13123 3.13275 -0.00709 -0.03049 3.11811 3.10931 -0.02527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000033 0.006880 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.955254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 5 6 6 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 2 13 4 5 7 14 15 12 28 16 29 18 15 17 18 18 20 20 31 32 13 14 21 15 22 16 23 24 25 26 19 27 20 30 2.3373 1.8995 1.7726 1.7099 1.5737 1.5013 1.503 1.4679 1.0191 1.457 0.9936 1.2572 1.4678 1.3836 1.498 1.3806 1.3484 1.3717 1.0198 1.0166 1.5936 1.5489 1.1018 1.5536 1.0995 1.5375 1.1024 1.1009 1.1095 1.1037 1.3771 1.0936 1.4522 1.0915 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2 1 1 1 4 4 5 14 2 2 16 15 15 17 18 20 20 31 4 4 4 13 13 14 1 1 1 12 12 15 3 3 3 12 12 16 3 3 3 9 9 13 6 6 6 14 14 25 9 9 19 8 8 9 17 17 20 10 10 11 1 2 2 2 2 2 2 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 4 5 7 5 7 7 15 12 28 29 17 18 18 20 31 32 32 13 14 21 14 21 21 12 15 22 15 22 22 12 16 23 16 23 23 9 13 24 13 24 24 14 25 26 25 26 26 19 27 27 9 10 10 20 30 30 11 19 19 88.0054 90.5779 107.2812 120.9439 105.7769 115.0569 114.1206 108.5781 114.3227 115.7575 108.1368 124.9863 114.8715 120.1332 121.436 117.7376 122.2248 120.0338 113.8692 109.6851 104.1674 105.1563 110.941 113.2406 112.4801 110.6105 103.7619 106.3478 110.3117 113.4775 104.6108 110.73 105.1106 116.8651 110.3331 108.5388 112.6004 104.6593 103.516 116.5543 105.3607 113.5423 110.435 111.0694 105.7779 112.037 109.0322 108.2505 121.6116 118.0803 120.3011 117.6849 125.5851 116.7299 117.0061 120.5657 122.428 116.7857 123.0265 120.1866 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 13 13 13 2 2 2 1 5 7 1 4 7 15 15 15 14 14 14 2 2 2 29 29 29 17 17 17 18 18 18 15 15 18 18 15 15 17 17 20 20 18 18 31 31 32 32 4 4 4 14 14 14 21 21 21 4 4 4 13 13 13 21 21 21 1 1 1 12 12 12 22 22 22 3 3 3 12 12 12 23 23 23 9 9 27 27 17 17 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 2 2 2 13 13 13 4 4 4 5 5 5 14 14 14 15 15 15 12 12 12 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 4 5 7 12 15 22 12 12 12 28 28 28 12 16 23 9 13 24 13 14 21 14 25 26 3 13 24 3 13 24 19 27 19 27 8 10 8 10 8 9 11 19 10 19 10 19 1 15 22 1 15 22 1 15 22 3 16 23 3 16 23 3 16 23 3 9 24 3 9 24 3 9 24 6 25 26 6 25 26 6 25 26 20 30 20 30 10 11 10 -36.6681 70.0641 -156.6596 27.9413 -90.8141 147.1588 43.2705 -64.8825 168.1857 -49.0304 46.644 174.14 -33.7621 92.9633 -150.0153 -97.2314 30.3157 149.4925 -30.5977 86.9158 -151.5813 -48.8443 76.0897 -166.6777 96.7897 -24.1733 -151.0692 -84.3078 154.7292 27.8333 -179.5351 1.4208 1.6163 -177.4279 -1.4356 178.4493 177.5247 -2.5904 -178.7111 1.4143 -179.6811 0.7114 0.0533 179.6726 179.3472 -1.0335 -6.1843 115.0402 -121.5053 -126.2829 -5.0584 118.3961 110.9392 -127.8363 -4.3818 -99.9565 137.2167 12.6188 22.8744 -99.9524 135.4497 144.1603 21.3335 -103.2644 107.7714 -127.1423 -4.4066 -14.6428 110.4435 -126.8209 -136.0964 -11.0101 111.7255 54.2609 -70.1203 170.0765 173.8688 49.4877 -70.3155 -60.6306 174.9882 55.185 0.4911 -179.4009 179.5143 -0.3777 -1.75 178.6553 178.1398 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.15156099999984 AuxInfo=1/0/N:19,17,16,14,20,12,13,15,18,11,10,9,6,8,5,7,3,4,2,1/CRV:1.3,2.3,5.3,9.3,11.2,14.1,16.1,19.4/rA:32SP4OOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;s2;s2;;s2;;;;;s4;s1s12;s3s12;s3s9s13;s6s14;s9;s8s9s10;s17;s10s11s19;s12;s13;s14;s15;s16;s16;s17;s5;s6;s19;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.099077 0.000000 3.625881 3.774784 0.000000 2.809727 1.673042 3.325193 0.000000 2.971338 1.641146 3.250360 2.600984 0.000000 6.084654 5.829083 2.747217 4.745385 5.349939 0.000000 3.086978 1.455712 5.216871 2.661937 2.608602 7.136591 0.000000 4.319185 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4.537030 5.034622 5.245310 4.622000 2.674326 4.957089 6.181399 2.228151 1.099480 3.229543 2.232347 3.835880 2.642293 4.061411 3.906499 4.903286 2.370308 0.000000 4.508675 3.358608 2.081340 2.465411 2.916758 2.702059 4.583278 5.313026 4.279910 6.343155 7.917375 2.191178 3.349141 1.102422 3.306152 2.158041 4.802682 5.251384 6.000998 6.651694 2.859259 4.186390 0.000000 2.772626 3.659236 2.060186 4.072823 3.174768 4.733645 5.120964 2.207383 2.054855 3.834179 5.921121 3.342015 2.234221 3.287350 1.100882 4.258129 3.321837 2.476262 4.429952 4.588564 4.248513 2.949625 3.958059 0.000000 5.193815 5.401820 2.867622 4.213101 5.294576 2.125110 6.860681 4.913953 2.953683 4.682325 5.506708 2.857125 3.309148 2.207953 3.131200 1.109496 2.565447 4.134984 3.431148 4.402876 2.773577 3.373560 3.098663 4.197126 0.000000 5.806705 5.315580 3.441714 3.861275 5.244455 2.053179 6.559301 6.207779 4.504989 6.333368 7.226799 2.961952 4.125231 2.165396 4.222013 1.103718 4.317465 5.653992 5.218837 6.155133 2.755229 4.411336 2.447275 5.224926 1.793370 0.000000 4.372597 5.534115 3.552642 4.648451 5.762934 4.169082 7.007354 4.485617 2.129462 3.907549 4.584649 3.216664 2.656662 3.441894 2.750361 3.174362 1.093572 3.483028 2.147502 3.421675 3.085702 2.071215 4.538040 3.701282 2.225271 3.826130 0.000000 3.353021 2.340198 1.807318 2.922977 1.019069 4.293382 3.653003 4.057191 3.927776 5.841187 7.886505 2.941595 3.027770 2.532958 2.588179 3.945419 5.000339 4.501527 6.240396 6.554283 4.032786 4.119012 2.430048 2.491363 4.507008 4.637088 5.052961 0.000000 5.988918 5.666256 2.390460 4.988994 4.797809 0.993642 7.101607 4.175817 3.444130 4.534111 5.864626 4.001888 4.396950 2.545808 3.448702 2.002867 3.881588 3.875726 4.568828 4.820621 4.485923 4.944262 2.859068 4.108583 2.486248 2.870845 4.153918 3.856522 0.000000 6.589873 7.927386 5.446282 7.110625 7.947197 5.347597 9.432175 5.205051 3.398155 3.448941 2.740135 5.658217 5.019991 5.567944 4.674955 4.857308 2.148534 3.951295 1.091463 2.236123 5.479772 4.386607 6.626424 5.401920 3.781019 5.487656 2.483857 7.116388 5.260865 0.000000 8.435114 9.744499 6.765480 9.447656 9.203458 6.846137 11.287872 4.718220 4.690528 2.472355 1.019761 8.088935 7.182282 7.569339 6.108115 7.045652 4.466075 3.852171 3.360766 2.055092 8.337059 6.922443 8.478350 6.284637 6.272565 7.957306 5.450381 8.265424 6.296558 3.752604 0.000000 8.424486 9.799061 6.932561 9.224392 9.503507 6.702891 11.346932 5.588677 4.762668 3.258269 1.016591 7.785900 7.001964 7.417098 6.227036 6.685361 4.031282 4.463535 2.673417 2.098103 7.799958 6.529698 8.403493 6.661900 5.744596 7.441178 4.783214 8.583369 6.386772 2.540106 1.763834 0.000000 0.5704477 0.1736228 0.1586730 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= 230 230 230 230 231 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 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= 11628 NPrTT= 58424 LenC2= 10083 LenP2D= 31802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.93D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1703.07301545520 -1702.21011183188 0.862903623325 -1703.38558075602 -1.175468924142 -1703.51374615920 -0.128165403175 -1703.64103059524 -0.127284436046 -1703.67354788887 -0.032517293626 -1703.67700548603 -0.003457597165 -1703.67757159023 -0.000566104199 -1703.67763708307 -0.000065492839 -1703.67764171607 -0.000004632997 -1703.67743248845 0.000209227620 -1703.67743129474 0.000001193713 -1703.67743372180 -0.000002427067 -1703.67743446296 -0.000000741154 -1703.67743451556 -0.000000052606 -1703.67743451777 -0.000000002205 -1703.67743451831 -0.000000000539 -1703.67743451843 -0.000000000120 -1703.67743451836 0.000000000066 -1703.67743452 19 1.698909447283e+03 -8.048999390993e+03 2.629171504975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17741053e+00 2.11212875e+00 1.75179454e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028012769 -0.058472940 0.025566155 0.068112009 0.030711568 -0.028708545 -0.001368332 0.000119829 -0.022498128 -0.015625245 0.025264371 0.018183801 0.003989573 0.007937454 -0.046132873 0.009394920 0.010068936 -0.021134690 -0.128700002 -0.044118758 0.033962587 -0.026414445 -0.058598370 -0.041832390 0.005462244 0.001840487 0.004901501 0.007107939 0.003690484 0.003057941 -0.007076783 0.000293105 -0.002810354 0.004824066 0.031352897 0.009504593 0.020218193 0.000390811 0.010117841 -0.007996238 0.014978468 0.005706540 0.021131014 -0.010252893 -0.012367708 -0.007842056 0.009338650 0.005707361 -0.012498785 -0.005444955 -0.001061019 0.018015104 0.052417790 0.036838861 0.012690357 0.001995911 0.001989574 -0.003946480 -0.011935271 -0.006397835 0.006529237 -0.003634056 -0.008460794 -0.004264426 0.001110737 -0.009694341 0.003105439 0.003343650 0.012479411 0.009384238 0.006625776 0.019651935 -0.008913734 0.002128753 0.005008884 -0.000030178 -0.006944132 0.003949495 0.007353815 -0.009595281 -0.001509289 -0.003609614 -0.001778975 -0.001086256 -0.000434527 -0.001040422 0.000623461 0.000157885 0.004978670 0.003012540 -0.000803596 -0.006856434 -0.003873076 0.004035641 0.010084140 0.007304816 0.128700002 0.023027426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1703.73501561503 -1703.73503619473 -0.000020579701 -1703.73503505482 0.000001139917 -1703.73503656009 -0.000001505278 -1703.73503659548 -0.000000035384 -1703.73503661776 -0.000000022285 -1703.73503662339 -0.000000005623 -1703.73503662359 -0.000000000204 -1703.73503662362 -0.000000000030 -1703.73503662 9 1.697359224362e+03 -7.994797181097e+03 2.603284591920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.129449 -76.526547 -18.834598 -18.826236 -18.809265 -18.782817 -18.780340 -18.752906 -14.091777 -14.056814 -14.012853 -10.043507 -10.037442 -10.029931 -10.024508 -10.005026 -10.003740 -10.000005 -9.982038 -9.953348 -7.729559 -6.496992 -5.752210 -5.749878 -5.738011 -4.713573 -4.713107 -4.712474 -1.016753 -0.993908 -0.980331 -0.957946 -0.952198 -0.923046 -0.912710 -0.902810 -0.837319 -0.784199 -0.761414 -0.740007 -0.689562 -0.666093 -0.638250 -0.620531 -0.595010 -0.580224 -0.576290 -0.546276 -0.537609 -0.515785 -0.508956 -0.494250 -0.490437 -0.479793 -0.460494 -0.450507 -0.443884 -0.435952 -0.423775 -0.423134 -0.418739 -0.404656 -0.381087 -0.378395 -0.372984 -0.366500 -0.358843 -0.352027 -0.341621 -0.338548 -0.332419 -0.305554 -0.302543 -0.294792 -0.282667 -0.271383 -0.266784 -0.250413 -0.245529 -0.243602 -0.239538 -0.234747 -0.230799 -0.124392 -0.106581 -0.071766 -0.056450 -0.035556 -0.008058 0.005397 0.006731 0.026510 0.030053 0.037298 0.041735 0.052827 0.058711 0.071645 0.076615 0.084833 0.095139 0.096190 0.097826 0.106597 0.114401 0.123999 0.132437 0.138344 0.151751 0.164615 0.174334 0.178933 0.189669 0.200174 0.210199 0.218328 0.227370 0.234637 0.241899 0.251634 0.278672 0.284497 0.286210 0.300384 0.308222 0.314036 0.320311 0.323718 0.329714 0.337045 0.344997 0.354749 0.361917 0.369064 0.375450 0.377326 0.380719 0.389719 0.396627 0.401281 0.410897 0.417567 0.427942 0.437946 0.454676 0.466549 0.483080 0.497634 0.499105 0.520916 0.524069 0.539379 0.553296 0.568180 0.578734 0.586513 0.598938 0.609226 0.629840 0.640562 0.644850 0.655437 0.673934 0.677875 0.694048 0.714656 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-0.00130 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74115 1.22717 0.97996 1.00649 1.09055 0.89676 1.79288 1.79412 1.80533 0.21219 0.21241 0.21028 0.61835 0.63234 0.77995 0.51389 0.53705 0.82385 0.74234 1.22718 0.95556 1.02677 1.02029 0.44618 1.83244 1.82767 1.82764 0.16395 0.16616 0.16616 0.59208 0.52901 0.52841 0.21011 0.31579 0.31620 1.13248 0.85928 0.94715 0.93262 1.21833 1.03818 1.12789 0.41557 0.26278 0.35713 1.13252 0.85922 0.94813 0.95107 1.00743 1.09642 1.27143 0.29828 0.38993 0.47999 1.13240 0.85943 0.94001 0.96223 1.11813 1.26948 1.03573 0.39946 0.54427 0.38680 1.13236 0.85947 0.94912 0.90326 1.29378 1.13140 1.01126 0.48255 0.37960 0.27455 1.13280 0.85893 0.97989 1.00371 0.92241 1.15615 1.21296 0.31773 0.47364 0.48774 1.13253 0.85916 0.97554 0.85951 1.24943 1.05328 1.07564 0.37862 0.33509 0.31577 1.15926 0.83093 0.82683 0.73341 0.95700 1.07844 1.03219 0.12112 0.30221 0.18554 1.15963 0.83045 0.87800 0.71837 0.98096 0.96645 1.02118 0.05565 0.22641 0.20285 1.15908 0.83130 0.82273 0.74489 0.96211 1.12124 1.06512 0.18134 0.41090 0.31659 1.17449 0.81401 0.74344 0.54334 0.71137 0.87741 0.94060 0.01929 0.10279 0.12388 1.17441 0.81403 0.70176 0.82876 0.86356 0.80256 0.91745 0.25422 0.15231 0.25849 1.17448 0.81390 0.74993 0.55855 0.90517 0.79192 0.84668 0.17224 0.00552 0.12499 1.17452 0.81395 0.74972 0.54702 0.77304 0.90863 0.83256 -0.03921 0.15430 0.07033 1.17437 0.81419 0.74132 0.62878 0.90777 0.91605 0.77589 0.15284 0.14204 0.07362 1.17440 0.81416 0.77065 0.42332 0.95929 0.79237 0.83757 0.00734 0.15557 0.10499 1.17451 0.81426 0.79295 0.21854 0.86685 0.80502 0.81759 0.15320 0.14372 0.13207 1.17423 0.81423 0.74083 0.53371 0.90361 0.86851 0.89301 0.05329 0.23785 0.16448 1.17447 0.81420 0.78342 0.26890 0.86147 0.80658 0.86432 -0.01204 0.13417 0.11530 0.51307 0.21527 0.51137 0.16468 0.50958 0.17857 0.50229 0.16011 0.51763 0.29177 0.51210 0.25275 0.51639 0.23247 0.44150 0.11451 0.47911 0.15651 0.51055 0.24810 0.48304 0.16693 0.49188 0.18115 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 S P O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H 0.125264 1.106057 -0.291414 -0.434422 -0.647943 -0.417348 -0.545956 -0.234565 -0.226924 -0.039938 -0.615305 -0.050610 -0.767555 -0.143393 0.015149 -0.326864 -0.039661 0.081278 -0.383736 0.189221 0.271652 0.323948 0.311850 0.337599 0.190599 0.235154 0.251138 0.443987 0.364382 0.241349 0.350032 0.326975 0.00000 3.58868580e+00 1.88349747e+00 2.67382007e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1215 4.7874 6.7962 12.3414 -138.2366 -144.4158 -137.3777 -0.2012 12.5429 2.3780 1.7735 -4.4058 2.6324 -0.2012 12.5429 2.3780 594.2505 12.3355 0.8528 38.7059 92.7591 20.1539 60.6617 31.7743 30.1564 0.8423 -6166.0403 -1721.7932 -934.4780 -364.8916 353.2058 -290.3854 163.5159 195.3001 69.2025 -1412.5955 -1278.6051 -469.4701 41.8744 85.2870 -60.6660 0 -1703.7350366 8.872E-9 5.465E-5 1.318521,-3.2756129,1.9570919,-0.1495777,9.3253601,1.7679573 C01 [X(C9H12N3O6P1S1)] 3.5886858 1.8834975 2.6738201 @ 0.000077374 0.000042080 0.000024651 -0.000264977 -0.000028791 -0.000121893 0.000015850 -0.000029705 -0.000070495 0.000058319 0.000043773 0.000090998 -0.000017476 -0.000021259 0.000023396 -0.000029398 -0.000041636 -0.000002197 0.000217673 -0.000005840 -0.000037646 0.000018011 0.000025279 -0.000007265 -0.000026112 -0.000000465 0.000032108 0.000125452 0.000036512 0.000034819 -0.000000390 0.000036717 0.000006423 -0.000000214 0.000017630 -0.000017993 -0.000003961 -0.000076910 0.000087213 0.000011411 0.000072545 0.000071027 0.000029373 -0.000047140 -0.000058346 -0.000034895 -0.000017679 0.000000923 0.000084228 0.000068362 0.000006811 -0.000128110 -0.000034230 0.000065704 -0.000055893 0.000015696 0.000027503 -0.000014286 -0.000037558 -0.000095827 -0.000006716 0.000026922 -0.000001434 0.000007348 -0.000026866 0.000012491 0.000002399 0.000004248 -0.000029907 -0.000018680 -0.000006238 -0.000011316 -0.000007915 0.000009522 -0.000031985 -0.000022574 0.000010789 0.000007189 -0.000002883 -0.000016167 -0.000013026 -0.000064565 -0.000067848 0.000019596 0.000027720 0.000013456 -0.000001116 0.000004912 0.000014229 -0.000009044 0.000011385 0.000017367 0.000000334 0.000007590 0.000003204 -0.000001695 309.15156099999984 AuxInfo=1/0/N:19,17,16,14,20,12,13,15,18,11,10,9,6,8,5,7,3,4,2,1/CRV:1.3,2.3,5.3,9.3,11.2,14.1,16.1,20.1/rA:32S1POOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;;s2;;;;;s4;s1s12;s3s12;s3s9s13;s6s14;s9;s8s9s10;s17;s10s11s19;s12;s13;s14;s15;s16;s16;s17;s5;s6;s19;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000191626 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H12N3O6PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.15156099999984 0 1 AuxInfo=1/0/N:19,17,16,14,20,12,13,15,18,11,10,9,6,8,5,7,3,4,2,1/CRV:1.3,2.3,5.3,9.3,11.2,14.1,16.1,20.1/rA:32S1POOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;;s2;;;;;s4;s1s12;s3s12;s3s9s13;s6s14;s9;s8s9s10;s17;s10s11s19;s12;s13;s14;s15;s16;s16;s17;s5;s6;s19;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20373.inp" -scrdir="/scratch/" chk=000191626-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 000191626 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000370 0.000103 0.083864 0.025398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.271076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.4182493268 240 552 240 83 83 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 0 309.15156099999984 AuxInfo=1/0/N:19,17,16,14,20,12,13,15,18,11,10,9,6,8,5,7,3,4,2,1/CRV:1.3,2.3,5.3,9.3,11.2,14.1,16.1,20.1/rA:32S1POOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;;s2;;;;;s4;s1s12;s3s12;s3s9s13;s6s14;s9;s8s9s10;s17;s10s11s19;s12;s13;s14;s15;s16;s16;s17;s5;s6;s19;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337296 0.000000 3.691486 3.499163 0.000000 2.947620 1.772554 3.252945 0.000000 3.280386 1.709856 2.763506 2.777348 0.000000 6.252583 5.815438 2.870568 4.857739 5.146124 0.000000 3.423735 1.573669 5.022518 2.825087 2.756672 7.197174 0.000000 4.910749 5.764628 3.250200 6.102357 4.896581 5.051214 7.196605 0.000000 3.998640 5.089549 2.471644 4.805823 4.782926 3.960237 6.645552 2.361071 0.000000 6.165154 7.351521 4.456602 7.221406 6.758884 5.228110 8.882950 2.346594 2.451633 0.000000 7.885798 9.223442 6.300941 8.792548 8.815608 6.311759 10.774666 4.663050 4.135597 2.316607 0.000000 2.909039 2.727670 2.413743 1.467937 3.271926 3.881539 4.101009 5.184595 3.539905 5.964429 7.392044 0.000000 1.899543 2.960094 2.419581 2.566591 3.446643 4.569306 4.429369 4.182480 2.570360 4.987581 6.532433 1.593552 0.000000 3.980768 3.446679 1.501257 2.466961 3.198373 2.459896 4.869907 4.654383 3.290227 5.457838 6.956658 1.548945 2.495864 0.000000 2.845946 3.641544 1.502996 3.550782 3.362611 3.923412 5.199227 2.708459 1.467793 3.750191 5.597250 2.519244 1.553557 2.439368 0.000000 5.230154 4.953969 2.500359 3.751271 4.695998 1.456995 6.348625 5.110961 3.484059 5.294190 6.365449 2.629752 3.471870 1.537521 3.268266 0.000000 4.639947 5.857143 3.411824 5.216178 5.814545 4.126689 7.390998 3.611532 1.383583 2.814339 3.671130 3.796276 3.012898 3.719272 2.529342 3.463129 0.000000 4.960495 6.024657 3.249065 6.029442 5.397219 4.630219 7.543436 1.257198 1.498030 1.380571 3.604062 4.881828 3.871879 4.408046 2.499614 4.569957 2.497876 0.000000 5.915623 7.222874 4.593982 6.577366 7.101193 4.824505 8.759392 4.113956 2.409957 2.462062 2.448197 5.140682 4.374038 4.946406 3.785039 4.416316 1.377052 2.860257 0.000000 6.557963 7.851820 4.982320 7.451240 7.469414 5.304296 9.403767 3.556320 2.764150 1.348404 1.371661 6.071748 5.184516 5.672922 4.227026 5.230762 2.412768 2.380325 1.452241 0.000000 3.576934 3.588139 3.331769 2.039729 4.330308 4.160018 4.780288 5.981627 4.043581 6.416512 7.544748 1.101790 2.237943 2.227107 3.322935 2.737453 3.918578 5.491672 5.169240 6.295355 0.000000 2.410556 3.887648 3.297042 3.303438 4.537030 5.034622 5.245309 4.622000 2.674326 4.957090 6.181400 2.228150 1.099480 3.229543 2.232347 3.835880 2.642293 4.061410 3.906498 4.903286 2.370308 0.000000 4.508675 3.358607 2.081340 2.465411 2.916758 2.702059 4.583278 5.313027 4.279910 6.343155 7.917376 2.191178 3.349141 1.102421 3.306152 2.158041 4.802682 5.251383 6.000998 6.651694 2.859258 4.186390 0.000000 2.772626 3.659237 2.060185 4.072823 3.174768 4.733645 5.120964 2.207383 2.054855 3.834179 5.921121 3.342015 2.234222 3.287350 1.100882 4.258129 3.321837 2.476261 4.429952 4.588564 4.248513 2.949624 3.958060 0.000000 5.193815 5.401820 2.867623 4.213101 5.294577 2.125110 6.860681 4.913954 2.953683 4.682326 5.506709 2.857125 3.309148 2.207954 3.131201 1.109496 2.565447 4.134984 3.431147 4.402876 2.773576 3.373560 3.098664 4.197127 0.000000 5.806706 5.315581 3.441715 3.861275 5.244455 2.053179 6.559302 6.207780 4.504990 6.333369 7.226799 2.961953 4.125231 2.165396 4.222014 1.103718 4.317465 5.653992 5.218836 6.155133 2.755229 4.411336 2.447276 5.224927 1.793369 0.000000 4.372596 5.534115 3.552642 4.648450 5.762934 4.169082 7.007353 4.485617 2.129463 3.907549 4.584650 3.216664 2.656662 3.441894 2.750361 3.174362 1.093571 3.483027 2.147501 3.421675 3.085702 2.071215 4.538040 3.701282 2.225271 3.826130 0.000000 3.353021 2.340198 1.807318 2.922978 1.019069 4.293382 3.653003 4.057191 3.927776 5.841187 7.886505 2.941595 3.027770 2.532957 2.588178 3.945420 5.000339 4.501526 6.240395 6.554283 4.032786 4.119011 2.430048 2.491363 4.507009 4.637089 5.052960 0.000000 5.988918 5.666256 2.390460 4.988994 4.797810 0.993642 7.101607 4.175817 3.444130 4.534112 5.864627 4.001888 4.396950 2.545808 3.448702 2.002867 3.881588 3.875725 4.568828 4.820621 4.485923 4.944262 2.859068 4.108583 2.486249 2.870845 4.153918 3.856523 0.000000 6.589873 7.927387 5.446282 7.110625 7.947197 5.347598 9.432175 5.205050 3.398155 3.448941 2.740135 5.658218 5.019991 5.567945 4.674955 4.857308 2.148534 3.951295 1.091463 2.236123 5.479773 4.386608 6.626424 5.401920 3.781019 5.487657 2.483858 7.116388 5.260865 0.000000 8.435114 9.744499 6.765480 9.447655 9.203458 6.846137 11.287872 4.718219 4.690527 2.472354 1.019761 8.088935 7.182281 7.569339 6.108114 7.045652 4.466076 3.852171 3.360767 2.055092 8.337059 6.922443 8.478350 6.284637 6.272565 7.957306 5.450381 8.265424 6.296558 3.752603 0.000000 8.424486 9.799062 6.932561 9.224392 9.503508 6.702891 11.346932 5.588677 4.762668 3.258270 1.016592 7.785901 7.001964 7.417098 6.227037 6.685361 4.031283 4.463535 2.673418 2.098104 7.799959 6.529698 8.403494 6.661901 5.744597 7.441178 4.783215 8.583369 6.386772 2.540106 1.763834 0.000000 C9H12N3O6PS 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 0 309.15156099999984 AuxInfo=1/0/N:19,17,16,14,20,12,13,15,18,11,10,9,6,8,5,7,3,4,2,1/CRV:1.3,2.3,5.3,9.3,11.2,14.1,16.1,20.1/rA:32S1POOOOO1O1NN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;;s2;;;;;s4;s1s12;s3s12;s3s9s13;s6s14;s9;s8s9s10;s17;s10s11s19;s12;s13;s14;s15;s16;s16;s17;s5;s6;s19;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5704477 0.1736228 0.1586729 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= 11628 NPrTT= 58424 LenC2= 10083 LenP2D= 31802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.93D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1703.10977488143 -1701.56499779724 1.544777084187 -1702.74973074891 -1.184732951666 -1703.56462792307 -0.814897174158 -1703.59035256931 -0.025724646246 -1703.72081570930 -0.130463139986 -1703.73178855578 -0.010972846484 -1703.73451337695 -0.002724821170 -1703.73498982226 -0.000476445310 -1703.73506530335 -0.000075481084 -1703.73508083928 -0.000015535930 -1703.73499879633 0.000082042944 -1703.73499898979 -0.000000193454 -1703.73499919267 -0.000000202886 -1703.73500011214 -0.000000919472 -1703.73500030172 -0.000000189576 -1703.73500030999 -0.000000008271 -1703.73500031038 -0.000000000392 -1703.73500031040 -0.000000000018 -1703.73500031043 -0.000000000033 -1703.73500031 20 1.697359226030e+03 -7.994797155947e+03 2.603284680280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.32D-14 1.01D-09 XBig12= 5.36D+02 1.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.32D-14 1.01D-09 XBig12= 2.06D+02 2.65D+00. 96 vectors produced by pass 2 Test12= 1.32D-14 1.01D-09 XBig12= 8.20D-01 1.20D-01. 96 vectors produced by pass 3 Test12= 1.32D-14 1.01D-09 XBig12= 6.35D-04 2.17D-03. 89 vectors produced by pass 4 Test12= 1.32D-14 1.01D-09 XBig12= 1.72D-07 3.13D-05. 17 vectors produced by pass 5 Test12= 1.32D-14 1.01D-09 XBig12= 2.59D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.01D-09 XBig12= 5.51D-15 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 493 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.856 -4.396 140.819 19.175 -8.459 145.431 489.723 -3.303 272.492 74.567 -24.197 330.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3635.300S 2017-10-20T01:17:25.000+02:00 -88.12944 -76.52655 -18.83460 -18.82623 -18.80927 -18.78282 -18.78034 -18.75290 -14.09177 -14.05681 -14.01286 -10.04350 -10.03745 -10.02993 -10.02451 -10.00503 -10.00374 -10.00001 -9.98204 -9.95335 -7.72955 -6.49699 -5.75220 -5.74987 -5.73800 -4.71357 -4.71311 -4.71247 -1.01675 -0.99390 -0.98033 -0.95794 -0.95220 -0.92305 -0.91271 -0.90281 -0.83732 -0.78420 -0.76141 -0.74001 -0.68956 -0.66609 -0.63825 -0.62053 -0.59501 -0.58022 -0.57629 -0.54628 -0.53761 -0.51578 -0.50895 -0.49425 -0.49044 -0.47979 -0.46049 -0.45051 -0.44388 -0.43595 -0.42377 -0.42314 -0.41874 -0.40466 -0.38109 -0.37839 -0.37298 -0.36650 -0.35884 -0.35203 -0.34162 -0.33855 -0.33242 -0.30555 -0.30254 -0.29479 -0.28266 -0.27138 -0.26678 -0.25041 -0.24552 -0.24360 -0.23954 -0.23475 -0.23080 -0.12439 -0.10658 -0.07177 -0.05645 -0.03556 -0.00806 0.00540 0.00672 0.02651 0.03006 0.03730 0.04174 0.05284 0.05871 0.07165 0.07663 0.08484 0.09514 0.09619 0.09782 0.10660 0.11440 0.12400 0.13244 0.13835 0.15176 0.16463 0.17434 0.17895 0.18967 0.20018 0.21022 0.21832 0.22740 0.23463 0.24184 0.25163 0.27869 0.28450 0.28622 0.30038 0.30828 0.31402 0.32035 0.32374 0.32971 0.33704 0.34499 0.35479 0.36193 0.36907 0.37545 0.37732 0.38071 0.38972 0.39662 0.40128 0.41087 0.41761 0.42793 0.43793 0.45466 0.46656 0.48307 0.49761 0.49907 0.52093 0.52408 0.53938 0.55330 0.56817 0.57873 0.58652 0.59895 0.60923 0.62984 0.64057 0.64485 0.65543 0.67395 0.67786 0.69408 0.71467 0.73417 0.74156 0.74448 0.76479 0.76962 0.79156 0.80445 0.81650 0.83171 0.83974 0.85536 0.85813 0.87342 0.89194 0.89786 0.90233 0.92463 0.92896 0.94053 0.96876 0.97731 1.00384 1.00929 1.02647 1.03104 1.05707 1.05801 1.08051 1.09689 1.11278 1.15490 1.16717 1.19832 1.22858 1.26750 1.30736 1.35206 1.37759 1.45215 1.49842 1.52101 1.57315 1.57824 1.65199 1.69732 1.77287 4.56687 4.59385 4.70276 5.09657 5.11652 5.14959 6.15952 7.38435 22.30336 22.37758 22.40831 22.47608 22.48727 22.52649 22.58127 22.61146 22.65562 31.42998 31.47382 31.52619 41.41596 41.44486 41.45200 41.47130 41.51080 41.54099 166.51113 191.62242 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 S P O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H 0.125345 1.106051 -0.291472 -0.434422 -0.647931 -0.417374 -0.545932 -0.234623 -0.227027 -0.039982 -0.615396 -0.050664 -0.767680 -0.143395 0.015249 -0.326826 -0.039624 0.081461 -0.383762 0.189293 0.271684 0.323946 0.311841 0.337618 0.190577 0.235163 0.251115 0.443999 0.364386 0.241373 0.350032 0.326980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O O O O N N N C C C C C C C C C 0.125345 1.106051 -0.291472 -0.434422 -0.203932 -0.052989 -0.545932 -0.234623 -0.227027 -0.039982 0.061616 0.221020 -0.443734 0.168446 0.352866 0.098914 0.211491 0.081461 -0.142390 0.189293 0.00000 -3.60349658e+00 9.19745374e-01 -3.12158051e+00 2.60855591e+02 -4.39603129e+00 1.40818668e+02 1.91753502e+01 -8.45914276e+00 1.45430974e+02 -9.5505 -3.0268 -0.0016 -0.0014 0.0009 10.2210 25.0510 31.2691 40.7175 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 24.9546 30.8079 40.7032 71.4961 99.0869 122.5710 131.8093 157.3535 166.7605 185.3478 197.9826 220.8973 231.8136 257.4273 280.0347 289.8552 318.8847 336.0231 345.5603 375.9708 403.9402 412.2275 435.7360 449.1260 462.0900 515.2343 533.6754 538.9535 565.1074 577.8873 591.2513 594.1325 681.9783 684.1061 694.3997 726.0884 734.0569 739.5035 758.1975 768.1433 776.9025 784.2121 831.0415 861.9015 889.6697 891.9640 931.6316 945.6410 973.6533 990.3866 1011.1995 1032.4856 1036.9744 1061.8248 1080.7675 1085.1546 1164.5063 1180.8442 1184.3710 1191.6250 1199.7248 1221.8783 1239.3582 1242.3864 1261.7383 1292.0201 1307.8187 1308.6820 1348.2193 1357.4135 1382.5606 1414.4677 1474.6595 1491.1906 1507.2224 1605.0177 1641.9688 1659.9464 2972.2494 3063.8015 3071.8919 3075.2874 3081.4914 3083.7633 3092.8612 3150.8513 3187.0141 3527.4937 3535.0871 3692.2204 8.1833 7.3556 8.4597 6.3069 6.7952 6.1825 6.0194 4.6504 9.6951 7.3199 6.9098 5.6467 8.5428 13.0747 6.1488 8.4372 5.6541 6.1988 4.4004 7.8932 11.3797 5.3436 2.1026 1.4608 1.2397 4.1405 6.4842 5.1662 7.7494 6.3506 8.7866 1.2659 6.3738 7.5526 2.6127 6.6352 7.5537 5.7227 2.7061 2.0128 1.7283 3.1807 4.0920 4.1861 4.8906 4.2561 1.3597 6.6876 2.6427 4.1453 1.9629 3.6050 2.5038 4.5918 2.5723 2.2839 1.7077 1.3557 1.2211 1.2698 2.5028 1.5071 1.4311 1.2831 1.6686 1.4644 1.3554 1.1938 1.5663 1.2826 1.2548 1.3726 1.0899 4.5501 4.2420 1.7569 2.9061 8.8811 1.0666 1.0895 1.0862 1.0858 1.0832 1.0823 1.0869 1.0893 1.0986 1.0657 1.0458 1.1044 0.0030 0.0041 0.0083 0.0190 0.0393 0.0547 0.0616 0.0678 0.1589 0.1482 0.1596 0.1623 0.2705 0.5105 0.2841 0.4176 0.3388 0.4124 0.3096 0.6574 1.0940 0.5350 0.2352 0.1736 0.1560 0.6476 1.0881 0.8842 1.4581 1.2495 1.8097 0.2633 1.7466 2.0826 0.7423 2.0610 2.3981 1.8439 0.9166 0.6997 0.6146 1.1525 1.6651 1.8322 2.2807 1.9951 0.6953 3.5235 1.4761 2.3956 1.1826 2.2642 1.5863 3.0503 1.7703 1.5846 1.3644 1.1137 1.0092 1.0624 2.1225 1.3257 1.2951 1.1669 1.5651 1.4403 1.3659 1.2046 1.6774 1.3924 1.4131 1.6181 1.3964 5.9612 5.6777 2.6666 4.6163 14.4180 5.5515 6.0257 6.0390 6.0501 6.0603 6.0642 6.1259 6.3718 6.5743 7.8133 7.7002 8.8705 0.8394 0.5381 6.0429 4.3301 2.3538 0.1712 2.1710 3.3402 0.7458 1.5040 5.4130 10.7845 3.7065 11.4876 2.4987 6.0663 2.8781 9.4355 1.3018 3.6936 37.8389 17.1059 28.4399 87.0355 119.2107 18.4844 13.7293 9.7197 49.4059 13.7009 48.8075 178.3406 10.0549 11.5362 0.1307 40.9669 101.4080 46.1539 28.6237 101.6478 54.9138 41.9594 17.8639 38.2826 97.5855 108.1332 3.0318 66.8662 30.3526 71.2089 33.6941 42.9817 11.9477 67.5958 37.2241 66.4726 87.7563 68.3382 21.4688 94.3068 55.9364 14.2847 4.7952 14.5276 67.0615 63.2780 13.0694 3.4999 38.0141 31.9663 42.4035 71.6506 9.2178 136.5525 59.8145 93.1156 463.0607 608.6759 52.5169 17.9775 15.3844 143.5517 67.1535 311.8475 2.2741 8.1297 4.6807 9.6903 144.9342 44.8622 16 15 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.06 0.13 0.06 0.10 -0.05 0.00 -0.14 0.03 -0.07 -0.01 -0.12 0.12 0.14 -0.04 -0.04 -0.16 0.14 0.08 0.21 -0.12 -0.11 -0.01 0.00 -0.01 -0.07 -0.01 -0.06 0.13 -0.02 -0.01 0.27 -0.05 -0.08 -0.09 -0.01 0.00 -0.13 0.04 -0.05 -0.12 0.03 -0.02 -0.13 0.02 -0.08 -0.12 0.10 0.04 -0.07 -0.04 -0.07 0.02 -0.01 0.04 0.02 -0.06 -0.01 0.14 -0.04 -0.18 -0.10 -0.01 0.03 -0.22 0.04 -0.04 -0.12 0.01 -0.06 -0.13 0.02 -0.10 -0.11 0.12 -0.11 -0.10 0.10 0.08 -0.16 -0.05 0.08 -0.02 0.00 -0.01 -0.18 0.13 0.08 0.01 -0.08 -0.05 0.35 -0.04 0.02 0.29 -0.06 -0.06 -0.04 0.13 0.00 0.02 -0.05 0.00 0.04 0.03 -0.04 -0.05 -0.12 0.08 0.12 -0.04 0.29 0.22 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