Gaussian 09 GINC-KIMIK2032 CBGUSER 000079839 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1432999999999 0 1 AuxInfo=1/0/N:13,14,16,17,8,7,9,10,11,12,15,3,5,4,6,1,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:33O1O1NNN2NCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s8;s3;s4s5s10;s1s6s10;s7;s7;s2s4s6;s4;s6;s8;s8;s7;s3;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26382.inp" -scrdir="/scratch/" chk=000079839.chk nprocshared=4 mem=7GB #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 000079839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 10 10 13 13 13 14 14 14 16 16 16 17 17 17 12 15 9 10 21 11 15 16 9 11 12 15 17 8 13 14 20 9 18 19 11 12 22 23 24 25 26 27 28 29 30 31 32 33 1.2276 1.2364 1.371 1.3654 1.0116 1.3881 1.4175 1.4578 1.3171 1.3691 1.4204 1.4417 1.4589 1.5556 1.5308 1.5307 1.0972 1.4749 1.0976 1.098 1.3682 1.4269 1.0949 1.095 1.0955 1.0956 1.0946 1.0949 1.0944 1.0929 1.0944 1.0923 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 9 10 11 11 15 9 12 12 15 8 8 8 13 13 14 7 7 7 9 9 18 3 3 5 3 3 11 4 4 5 1 1 6 7 7 7 22 22 23 7 7 7 25 25 26 2 2 4 4 4 4 28 28 29 6 6 6 31 31 32 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 21 21 15 16 16 11 15 17 17 13 14 20 14 20 20 9 18 19 18 19 19 5 8 8 11 12 12 5 10 10 6 10 10 22 23 24 23 24 24 25 26 27 26 27 27 4 6 6 28 29 30 29 30 30 31 32 33 32 33 33 106.9463 126.5196 126.5342 119.5127 119.8824 120.6049 104.2484 126.7393 116.6311 116.6296 111.5589 110.9331 107.6669 109.6693 108.6616 108.2466 115.012 109.2006 108.1145 110.1487 108.2049 105.7287 112.0557 121.2375 126.7069 105.0573 130.3774 124.5653 126.3991 121.9085 111.6923 125.2777 123.2453 111.477 112.2897 110.8078 110.2514 108.3477 107.3622 107.6043 110.2637 112.2076 110.9135 107.3737 107.5842 108.319 122.394 121.8088 115.7972 108.961 111.5485 108.9563 108.8215 109.7115 108.8254 112.8159 108.6082 108.6004 109.2697 109.2673 108.1724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 21 21 9 9 21 21 15 15 16 16 11 11 16 16 11 11 11 15 15 15 11 11 9 9 15 15 17 17 12 12 17 17 12 12 12 15 15 15 13 13 13 14 14 14 20 20 20 8 8 8 14 14 14 20 20 20 8 8 8 13 13 13 20 20 20 7 7 18 18 19 19 3 3 12 12 3 3 11 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 9 9 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 11 11 11 11 12 12 12 12 5 8 5 8 11 12 11 12 5 10 5 10 2 6 2 6 28 29 30 28 29 30 3 8 4 10 1 10 1 10 2 4 2 4 31 32 33 31 32 33 9 18 19 9 18 19 9 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 5 3 5 3 5 4 5 4 5 1 6 1 6 0.0016 179.987 -179.9742 0.0113 0.0111 179.9504 179.9868 -0.0739 -179.9957 0.0386 -0.0051 -179.9708 179.9647 -0.0669 -0.0259 179.9426 -59.7603 -179.9215 59.9155 120.2303 0.0691 -120.094 -0.0134 -179.9979 -179.9478 0.0209 -179.9729 -0.0188 0.03 179.9841 -179.9713 0.0601 0.0259 -179.9428 -0.0288 -121.3223 121.2564 179.9738 58.6802 -58.7411 -54.519 -178.9195 66.5019 68.0706 -56.3298 -170.9084 -173.6572 61.9424 -52.6362 67.3041 -54.0092 -173.0262 -56.0068 -177.3201 63.6628 -174.1504 64.5364 -54.4807 172.9597 -67.4018 53.8927 -63.3617 56.2769 177.5714 55.0394 174.6779 -64.0276 -89.9866 89.9966 33.9141 -146.1027 149.0418 -30.975 179.9502 -0.0201 0.0063 -179.964 0.0102 -179.945 179.9391 -0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8192 LenP2D= 26958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.08D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00277 0.00360 0.00900 0.00918 0.01088 0.01170 0.01267 0.01379 0.01578 0.01630 0.01695 0.02006 0.02084 0.02109 0.02207 0.02323 0.03280 0.04055 0.04512 0.04739 0.04901 0.05319 0.05406 0.05489 0.05520 0.05567 0.07550 0.07629 0.07786 0.07789 0.09824 0.13083 0.14622 0.15779 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16032 0.16051 0.16568 0.17084 0.17192 0.21400 0.22123 0.24334 0.24514 0.24999 0.25000 0.25000 0.25002 0.25060 0.25549 0.27178 0.29319 0.29537 0.30236 0.33739 0.33938 0.33963 0.34142 0.34169 0.34187 0.34222 0.34256 0.34280 0.34285 0.34305 0.34310 0.34477 0.34541 0.34740 0.35106 0.36530 0.37227 0.37712 0.39590 0.40419 0.42018 0.43213 0.45773 0.46573 0.47131 0.50682 0.54677 0.57953 0.82164 0.89957 RFO step: Lambda=-1.78279751D-06. 1 2 3 0.00166206 0.00000226 0.00000000 0.00000204 0.00000034 0.00000034 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 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.40078 2.38934 2.62631 2.64203 1.92698 2.61978 2.67813 2.78884 2.58365 2.62638 2.72293 2.69456 2.79929 2.96167 2.92047 2.92233 2.09774 2.83419 2.09299 2.08684 2.64954 2.71441 2.08780 2.08858 2.08885 2.08819 2.09019 2.09267 2.08407 2.07762 2.08406 2.07820 2.08272 2.08266 1.88327 2.22170 2.17821 2.08837 2.10524 2.08958 1.82720 2.21644 2.05404 2.01270 1.94967 1.95670 1.83806 1.94440 1.88637 1.88288 2.00574 1.89789 1.89596 1.91047 1.87270 1.87696 1.93712 2.16045 2.18558 1.82841 2.28745 2.16730 2.21419 2.12019 1.94878 2.13999 2.20667 1.93652 1.94026 1.94268 1.92871 1.87382 1.88830 1.88787 1.92883 1.94259 1.94946 1.87329 1.87630 1.89038 2.13093 2.11469 2.03755 1.92031 1.87745 1.92139 1.92466 1.89587 1.92433 1.87172 1.92109 1.92093 1.93028 1.93072 1.88940 -0.00146 3.13053 -3.13780 -0.00582 0.00005 3.13404 3.13656 -0.01263 3.13491 -0.00030 -0.00709 3.14088 -3.13845 -0.00246 0.00354 3.13954 -1.03464 -3.13167 1.05427 2.10655 0.00952 -2.08773 0.00221 -3.12961 -3.13794 -0.00220 3.14048 -0.00103 -0.00054 3.14113 3.13931 0.00326 -0.00284 -3.13889 0.00320 -2.09762 2.10445 -3.13790 1.04447 -1.03664 -1.10861 3.02667 0.98882 1.08799 -1.05990 -3.09776 3.13100 0.98311 -1.05474 1.09973 -0.98834 -3.08642 -1.10361 3.09149 0.99341 3.11391 1.02583 -1.07225 3.03817 -1.16524 0.95013 -1.04555 1.03424 -3.13358 1.02221 3.10199 -1.06582 -1.54363 1.58698 0.59753 -2.55505 2.62934 -0.52324 3.13745 0.00135 0.00278 -3.13332 0.00693 -3.13475 3.13964 -0.00204 -0.00029 -0.00032 0.00026 0.00010 0.00002 0.00009 0.00004 -0.00017 -0.00005 0.00014 0.00004 0.00015 -0.00018 -0.00004 0.00002 0.00002 -0.00002 -0.00004 0.00008 0.00005 0.00006 0.00023 0.00001 0.00003 0.00010 0.00007 0.00008 0.00006 0.00004 0.00009 0.00004 0.00009 0.00005 0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00009 0.00008 0.00004 -0.00012 0.00005 -0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00008 -0.00006 0.00014 -0.00002 -0.00004 0.00005 0.00005 -0.00003 -0.00002 0.00005 0.00005 -0.00010 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 -0.00004 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00005 0.00001 0.00002 0.00005 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00016 0.00009 -0.00016 0.00009 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00006 0.00001 0.00005 0.00015 -0.00010 0.00015 -0.00010 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00004 0.00000 0.00014 -0.00003 0.00068 0.00004 0.00002 0.00007 -0.00032 -0.00007 -0.00021 0.00016 -0.00021 0.00048 -0.00009 -0.00023 0.00006 0.00010 0.00009 0.00011 0.00011 0.00001 -0.00003 0.00022 0.00013 0.00001 0.00004 0.00005 0.00009 0.00005 0.00006 0.00009 0.00004 0.00014 0.00002 0.00003 -0.00012 -0.00007 0.00020 0.00000 -0.00002 0.00002 0.00010 0.00007 0.00018 -0.00025 0.00031 0.00003 -0.00007 -0.00018 -0.00007 -0.00003 -0.00011 -0.00004 0.00019 -0.00014 0.00001 0.00009 -0.00008 -0.00042 0.00049 0.00008 0.00003 -0.00010 -0.00015 0.00014 0.00001 0.00000 0.00004 -0.00004 -0.00013 0.00014 -0.00012 -0.00007 -0.00001 0.00019 0.00004 -0.00024 -0.00003 0.00002 0.00008 0.00015 0.00026 -0.00020 -0.00006 0.00014 -0.00005 0.00004 -0.00001 -0.00012 0.00002 -0.00008 0.00005 0.00016 0.00001 -0.00008 -0.00005 0.00147 0.00045 0.00070 -0.00032 -0.00089 -0.00018 -0.00015 0.00057 -0.00024 -0.00056 -0.00037 -0.00068 -0.00262 0.00140 -0.00250 0.00153 -0.00057 -0.00061 -0.00062 -0.00070 -0.00073 -0.00075 -0.00138 -0.00033 0.00052 0.00080 0.00018 0.00073 0.00017 0.00072 0.00241 -0.00157 0.00242 -0.00156 -0.00029 -0.00028 -0.00034 -0.00030 -0.00029 -0.00035 0.00153 0.00182 0.00162 0.00156 0.00184 0.00165 0.00150 0.00178 0.00159 0.00373 0.00381 0.00356 0.00359 0.00367 0.00342 0.00377 0.00385 0.00360 0.00098 0.00088 0.00088 0.00127 0.00117 0.00117 0.00106 0.00096 0.00096 0.00114 -0.00003 0.00091 -0.00026 0.00095 -0.00021 0.00032 0.00006 -0.00033 -0.00059 0.00000 -0.00058 0.00083 0.00025 -0.00061 -0.00042 -0.00040 -0.00001 -0.00002 0.00012 0.00048 -0.00037 -0.00006 -0.00005 0.00021 -0.00013 -0.00041 0.00018 -0.00002 -0.00001 -0.00023 -0.00031 -0.00001 0.00013 0.00004 0.00031 -0.00019 0.00003 0.00018 0.00008 0.00004 0.00005 0.00000 0.00006 0.00004 -0.00004 0.00010 0.00007 0.00018 -0.00014 -0.00006 0.00011 -0.00006 -0.00005 0.00010 0.00019 -0.00012 -0.00007 -0.00020 -0.00043 0.00038 0.00003 0.00003 0.00024 0.00015 -0.00024 -0.00004 -0.00005 0.00059 -0.00045 -0.00008 0.00015 -0.00005 -0.00010 -0.00022 0.00032 0.00036 -0.00025 -0.00010 0.00027 -0.00001 -0.00027 0.00008 -0.00011 0.00019 0.00029 -0.00007 -0.00040 0.00011 0.00021 -0.00005 0.00006 -0.00015 -0.00018 -0.00017 0.00028 -0.00010 0.00006 0.00025 0.00015 -0.00023 0.00020 -0.00044 0.00029 0.00015 0.00008 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0.00010 0.00006 -0.00021 0.00014 0.00011 -0.00008 -0.00003 0.00021 0.00026 0.00005 -0.00032 0.00011 -0.00040 0.00031 -0.00015 -0.00004 0.00021 0.00004 -0.00027 0.00015 -0.00019 0.00061 -0.00035 -0.00016 -0.00027 0.00044 -0.00002 -0.00019 0.00021 0.00021 -0.00011 -0.00009 0.00027 0.00003 -0.00030 -0.00005 0.00004 0.00006 0.00022 -0.00007 -0.00021 0.00015 -0.00003 -0.00008 0.00008 -0.00007 -0.00003 0.00009 0.00008 -0.00016 0.00020 0.00020 0.00019 -0.00024 0.00008 -0.00042 0.00021 0.00020 0.00024 -0.00022 -0.00017 -0.00025 -0.00165 -0.00071 -0.00040 0.00054 0.00130 0.00117 0.00009 -0.00004 -0.00064 -0.00118 -0.00051 -0.00106 -0.00481 0.00244 -0.00494 0.00231 0.00079 0.00085 0.00113 0.00092 0.00097 0.00126 0.00125 0.00030 -0.00090 -0.00040 0.00074 0.00172 0.00039 0.00138 0.00430 -0.00288 0.00464 -0.00254 0.00072 0.00074 0.00078 0.00041 0.00044 0.00047 -0.00060 -0.00017 0.00032 -0.00102 -0.00059 -0.00011 -0.00080 -0.00036 0.00012 0.00010 -0.00017 0.00002 0.00066 0.00039 0.00058 0.00052 0.00024 0.00043 -0.00182 -0.00165 -0.00177 -0.00210 -0.00193 -0.00205 -0.00211 -0.00193 -0.00206 -0.00119 -0.00012 -0.00166 -0.00059 -0.00185 -0.00078 -0.00009 -0.00056 0.00002 -0.00045 0.00096 -0.00007 0.00081 -0.00022 2.40031 2.38889 2.62659 2.64206 1.92698 2.61997 2.67830 2.78840 2.58339 2.62649 2.72293 2.69491 2.79880 2.96162 2.92051 2.92241 2.09760 2.83399 2.09310 2.08697 2.64955 2.71495 2.08774 2.08862 2.08907 2.08832 2.09032 2.09278 2.08412 2.07776 2.08414 2.07831 2.08284 2.08276 1.88333 2.22149 2.17835 2.08847 2.10517 2.08955 1.82740 2.21670 2.05410 2.01239 1.94978 1.95630 1.83837 1.94426 1.88633 1.88309 2.00578 1.89762 1.89611 1.91028 1.87330 1.87660 1.93696 2.16018 2.18602 1.82839 2.28726 2.16751 2.21440 2.12008 1.94869 2.14027 2.20670 1.93622 1.94021 1.94272 1.92877 1.87404 1.88823 1.88766 1.92897 1.94256 1.94938 1.87337 1.87622 1.89034 2.13103 2.11477 2.03739 1.92051 1.87765 1.92157 1.92441 1.89595 1.92390 1.87194 1.92129 1.92117 1.93006 1.93055 1.88915 -0.00310 3.12982 -3.13820 -0.00528 0.00135 3.13522 3.13665 -0.01267 3.13427 -0.00148 -0.00760 3.13983 3.13992 -0.00002 -0.00140 -3.14133 -1.03385 -3.13082 1.05540 2.10746 0.01049 -2.08648 0.00346 -3.12931 -3.13884 -0.00260 3.14122 0.00069 -0.00015 -3.14068 -3.13958 0.00038 0.00180 -3.14143 0.00392 -2.09688 2.10523 -3.13748 1.04491 -1.03617 -1.10921 3.02651 0.98914 1.08697 -1.06050 -3.09786 3.13021 0.98274 -1.05462 1.09983 -0.98852 -3.08641 -1.10295 3.09188 0.99399 3.11442 1.02607 -1.07182 3.03634 -1.16689 0.94836 -1.04765 1.03230 -3.13563 1.02011 3.10006 -1.06788 -1.54481 1.58687 0.59587 -2.55564 2.62749 -0.52402 3.13736 0.00079 0.00281 -3.13376 0.00789 -3.13482 3.14045 -0.00226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000067 0.009149 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.974892e-06 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 10 10 13 13 13 14 14 14 16 16 16 17 17 17 12 15 9 10 21 11 15 16 9 11 12 15 17 8 13 14 20 9 18 19 11 12 22 23 24 25 26 27 28 29 30 31 32 33 1.2704 1.2644 1.3898 1.3981 1.0197 1.3863 1.4172 1.4758 1.3672 1.3898 1.4409 1.4259 1.4813 1.5672 1.5454 1.5464 1.1101 1.4998 1.1076 1.1043 1.4021 1.4364 1.1048 1.1052 1.1054 1.105 1.1061 1.1074 1.1028 1.0994 1.1028 1.0997 1.1021 1.1021 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 9 10 11 11 15 9 12 12 15 8 8 8 13 13 14 7 7 7 9 9 18 3 3 5 3 3 11 4 4 5 1 1 6 7 7 7 22 22 23 7 7 7 25 25 26 2 2 4 4 4 4 28 28 29 6 6 6 31 31 32 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 21 21 15 16 16 11 15 17 17 13 14 20 14 20 20 9 18 19 18 19 19 5 8 8 11 12 12 5 10 10 6 10 10 22 23 24 23 24 24 25 26 27 26 27 27 4 6 6 28 29 30 29 30 30 31 32 33 32 33 33 107.9033 127.294 124.8021 119.6545 120.6215 119.724 104.6907 126.9928 117.6879 115.3194 111.7076 112.1104 105.3131 111.4061 108.0811 107.8812 114.9205 108.7413 108.6306 109.462 107.2976 107.5417 110.9885 123.7847 125.2243 104.7603 131.0612 124.177 126.864 121.4782 111.657 122.6126 126.4331 110.9544 111.1686 111.3076 110.5068 107.362 108.1918 108.167 110.5137 111.3022 111.6958 107.3316 107.504 108.3105 122.0935 121.1628 116.7428 110.0259 107.5701 110.0873 110.2746 108.6253 110.2559 107.2419 110.0702 110.0612 110.5971 110.622 108.2546 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 10 10 21 21 9 9 21 21 15 15 16 16 11 11 16 16 11 11 11 15 15 15 11 11 9 9 15 15 17 17 12 12 17 17 12 12 12 15 15 15 13 13 13 14 14 14 20 20 20 8 8 8 14 14 14 20 20 20 8 8 8 13 13 13 20 20 20 7 7 18 18 19 19 3 3 12 12 3 3 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 8 8 8 8 8 8 10 10 10 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 9 9 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 11 11 11 11 12 12 12 5 8 5 8 11 12 11 12 5 10 5 10 2 6 2 6 28 29 30 28 29 30 3 8 4 10 1 10 1 10 2 4 2 4 31 32 33 31 32 33 9 18 19 9 18 19 9 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 5 3 5 3 5 4 5 4 5 1 6 1 -0.0834 179.3659 -179.7829 -0.3336 0.0029 179.5675 179.7119 -0.7235 179.617 -0.0173 -0.4063 179.9594 180.1799 -0.1407 0.203 -180.1176 -59.2804 -179.4313 60.4051 120.6963 0.5454 -119.6182 0.1265 -179.3132 -179.7905 -0.126 179.9365 -0.0589 -0.0311 -180.0266 -180.1308 0.1866 -0.1625 -179.8451 0.1832 -120.1848 120.5762 -179.7882 59.8438 -59.3952 -63.5188 173.4157 56.6554 62.3375 -60.728 -177.4883 179.3934 56.3279 -60.4324 63.0101 -56.6279 -176.8391 -63.2324 177.1296 56.9184 178.4137 58.7757 -61.4355 174.0741 -66.7633 54.4384 -59.9053 59.2573 -179.5409 58.5685 177.7311 -61.0672 -88.4432 90.9274 34.2361 -146.3933 150.6501 -29.9793 179.7627 0.0774 0.1595 -179.5257 0.397 -179.6078 179.8881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:13,14,16,17,8,7,9,10,11,12,15,3,5,4,6,1,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:33O1O1NNN2NCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s8;s3;s4s5s10;s1s6s10;s7;s7;s2s4s6;s4;s6;s8;s8;s7;s3;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695289 0.000000 2.984435 5.377355 0.000000 4.138829 2.327165 3.502786 0.000000 4.598595 4.778628 2.229481 2.460989 0.000000 2.353391 2.342250 3.687263 2.422060 4.088529 0.000000 6.186155 7.908662 3.383294 5.694224 3.409889 6.728488 0.000000 5.455100 7.131936 2.480393 4.878453 2.496425 5.927879 1.555558 0.000000 4.275576 5.680971 1.371044 3.473510 1.317069 4.474835 2.556389 1.474886 0.000000 2.337395 4.046602 1.365424 2.409686 2.265212 2.353196 4.477200 3.607090 2.198968 0.000000 3.592927 3.564971 2.169598 1.388078 1.369061 2.730158 4.448106 3.567381 2.120520 1.368245 0.000000 1.227571 3.667797 2.534684 2.911465 3.631966 1.420386 5.758667 4.959340 3.603563 1.426872 2.474536 0.000000 6.657871 7.536536 4.002964 5.366511 3.310634 6.739677 1.530838 2.552114 3.020127 4.742156 4.363265 6.027403 0.000000 5.684853 8.127938 3.358109 6.115968 4.162874 6.634374 1.530709 2.542491 3.135988 4.483381 4.843685 5.517394 2.502794 0.000000 3.688514 1.236380 4.142857 1.417480 3.722562 1.441688 6.780336 5.976912 4.510512 2.810482 2.423742 2.558473 6.534185 6.963232 0.000000 5.595607 2.829889 4.614679 1.457776 2.931264 3.779424 6.152527 5.409982 4.198623 3.732922 2.463368 4.368594 5.557340 6.835052 2.497678 0.000000 2.799656 2.758964 4.957014 3.743793 5.546894 1.458938 8.071170 7.304042 5.874787 3.697349 4.188935 2.450255 8.106027 7.829760 2.468295 4.965097 0.000000 5.433524 7.703526 2.646709 5.541489 3.309627 6.266247 2.178886 1.097607 2.120207 3.929521 4.184474 5.147147 3.492594 2.746574 6.509888 6.216449 7.561292 0.000000 6.269166 7.406579 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85925 0.96867 0.84792 1.29607 1.05375 1.05930 0.43937 0.20297 0.38457 1.13246 0.85923 0.97072 0.84588 1.10414 1.23147 1.06740 0.26512 0.37670 0.38751 1.15911 0.83103 0.83523 0.71717 0.99899 1.02069 1.12903 0.11994 0.14831 0.42192 1.15911 0.83109 0.82052 0.70142 0.97056 0.97563 1.16601 0.04640 0.08844 0.40297 1.15966 0.83033 0.88116 0.73306 0.92186 1.13084 0.91334 -0.06804 0.25278 0.27372 1.15923 0.83101 0.82633 0.70877 0.98522 0.95132 1.14327 0.11225 0.06354 0.42985 1.17434 0.81418 0.72895 0.53460 0.89387 0.86630 0.85211 0.13936 -0.01061 0.03127 1.17419 0.81416 0.72281 0.65851 0.86117 0.94813 0.90110 0.10268 0.25883 0.13295 1.17432 0.81400 0.77555 0.28274 0.93790 0.81748 0.82584 -0.13306 0.11023 0.19725 1.17405 0.81399 0.74883 0.28521 0.85588 0.92317 0.91991 -0.03183 0.01787 0.21883 1.17418 0.81398 0.76408 0.28925 0.85892 0.91560 0.86203 -0.05884 0.10664 0.19908 1.17438 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0.8210 -985.8743 -773.5105 -281.6239 -22.3457 17.9652 -0.2814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:13,14,16,17,8,7,9,10,11,12,15,3,5,4,6,1,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:33O1O1NNN2NCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s8;s3;s4s5s10;s1s6s10;s7;s7;s2s4s6;s4;s6;s8;s8;s7;s3;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724275 0.000000 3.109436 5.444141 0.000000 4.202713 2.347601 3.547362 0.000000 4.725669 4.822598 2.271992 2.483000 0.000000 2.379803 2.344729 3.741164 2.420813 4.124928 0.000000 6.375175 8.008667 3.444941 5.769030 3.466127 6.825771 0.000000 5.652243 7.232685 2.549315 4.952825 2.546374 6.028960 1.567247 0.000000 4.417131 5.766165 1.389785 3.536774 1.367210 4.543031 2.585822 1.499787 0.000000 2.417599 4.083868 1.398101 2.432625 2.309915 2.370626 4.562243 3.698886 2.254069 0.000000 3.692292 3.588846 2.217961 1.386328 1.389822 2.745616 4.523699 3.644609 2.182806 1.402077 0.000000 1.270438 3.697491 2.579968 2.932892 3.682294 1.440914 5.859413 5.066100 3.667857 1.436405 2.508338 0.000000 6.973230 7.746438 4.173952 5.540462 3.434696 6.961075 1.545448 2.576122 3.138059 4.946085 4.536162 6.256754 0.000000 5.836041 8.166521 3.387533 6.131174 4.177919 6.682381 1.546428 2.583057 3.135069 4.519254 4.868067 5.573271 2.554288 0.000000 3.712368 1.264385 4.181651 1.417208 3.745137 1.425901 6.856320 6.054585 4.568813 2.819874 2.423746 2.565539 6.725734 6.979602 0.000000 5.678499 2.828550 4.687797 1.475788 2.976032 3.783552 6.249314 5.503016 4.291199 3.783879 2.486786 4.408599 5.723761 6.869623 2.502089 0.000000 2.824277 2.725845 5.046642 3.749488 5.606243 1.481322 8.204989 7.441298 5.973359 3.744858 4.225742 2.500824 8.363395 7.920918 2.456450 4.958470 0.000000 5.649387 7.820791 2.721858 5.628848 3.367847 6.387202 2.190522 1.107563 2.140785 4.032556 4.274672 5.270543 3.518158 2.821184 6.603052 6.321142 7.724337 0.000000 6.448036 7.466976 3.366607 5.136102 2.676977 6.544258 2.186679 1.104306 2.110394 4.325729 3.965771 5.737963 2.777269 3.521898 6.367537 5.421967 7.995616 1.784226 0.000000 7.312782 9.048472 4.356465 6.773241 4.380965 7.864293 1.110076 2.146498 3.481459 5.556875 5.521708 6.857274 2.164619 2.162843 7.895701 7.180497 9.245291 2.431666 2.456399 0.000000 3.036982 6.221782 1.019713 4.488934 3.255038 4.284010 3.624251 2.874780 2.165334 2.149855 3.205119 2.933955 4.621593 3.239981 4.960803 5.688051 5.425488 2.694203 3.827581 4.416865 0.000000 6.320826 6.776437 3.769254 4.659113 2.866389 6.091115 2.200498 2.862004 2.853904 4.274109 3.772992 5.518164 1.104819 2.844719 5.797964 4.864829 7.470137 3.883499 3.169417 3.096422 4.359298 0.000000 7.620585 7.946937 4.712121 5.689092 3.524607 7.395706 2.202563 2.813435 3.469309 5.419739 4.785417 6.798980 1.105228 3.521625 6.991501 5.629983 8.842997 3.794063 2.559706 2.509709 5.264040 1.780705 0.000000 7.711965 8.559134 5.061305 6.443685 4.481196 7.777656 2.192522 3.537595 4.157753 5.834902 5.493076 7.067748 1.105372 2.784421 7.571895 6.601275 9.128979 4.356640 3.781043 2.515225 5.401672 1.790254 1.790305 0.000000 6.717931 8.977089 4.446971 6.990730 5.096747 7.558026 2.193211 3.540790 4.168572 5.499393 5.797531 6.492885 2.808304 1.105022 7.831460 7.651338 8.754265 3.800069 4.355997 2.494042 4.282406 3.212302 3.811588 2.583667 0.000000 5.009002 7.295040 2.875046 5.401641 3.788531 5.784715 2.204007 2.903755 2.891101 3.786272 4.213823 4.725566 2.815669 1.106083 6.128325 6.243311 6.974830 3.279048 3.897372 3.097368 2.817760 2.658322 3.845198 3.128402 1.781211 0.000000 5.710409 8.600830 3.427323 6.613552 4.677237 6.900241 2.209959 2.812449 3.437099 4.698625 5.281538 5.647017 3.526978 1.107395 7.368246 7.483660 8.072596 2.600037 3.813946 2.529359 2.974157 3.860202 4.383739 3.808562 1.784238 1.794261 0.000000 6.143994 3.591537 4.841446 2.123420 2.951459 4.413699 5.830484 5.333721 4.268277 4.117564 2.790250 4.893311 5.071011 6.485186 3.228646 1.102842 5.627472 6.274992 5.241716 6.755692 5.843526 4.173336 4.961643 5.851536 7.151085 5.881933 7.230324 0.000000 6.102265 2.311525 5.583511 2.089564 4.043849 3.935842 7.311588 6.583483 5.325982 4.522168 3.367773 4.863126 6.745700 7.859853 2.517013 1.099427 4.847089 7.378095 6.517620 8.260974 6.553536 5.839517 6.664113 7.574921 8.619419 7.165794 8.473240 1.807016 0.000000 6.144197 3.578968 4.849917 2.124187 2.962200 4.409068 6.268145 5.349590 4.278938 4.124135 2.798707 4.893885 5.822870 7.080934 3.222883 1.102836 5.618891 6.122340 5.077986 7.094178 5.852817 5.121554 5.558011 6.778756 7.915567 6.597169 7.636231 1.791479 1.806805 0.000000 2.275843 3.803903 5.038462 4.509606 6.023902 2.090328 8.286321 7.550524 6.151345 3.903737 4.701827 2.487075 8.611568 7.836642 3.363689 5.835238 1.099738 7.700180 8.212388 9.296287 5.209951 7.781475 9.181358 9.345360 8.661237 6.901191 7.859530 6.459122 5.840923 6.452991 0.000000 3.580515 2.693719 5.682329 4.067373 6.071540 2.128270 8.907768 8.005545 6.532944 4.369950 4.702949 3.228621 9.070621 8.747847 2.736796 5.122888 1.102128 8.263516 8.458059 9.921123 6.100556 8.196584 9.453261 9.900186 9.632629 7.852763 8.874415 5.943198 4.875648 5.656523 1.810220 0.000000 3.584202 2.689552 5.686914 4.066434 6.075532 2.128131 8.621310 8.009213 6.538133 4.371601 4.703942 3.230909 8.622063 8.289768 2.733347 5.121331 1.102096 8.392002 8.570753 9.698618 6.104651 7.653493 9.129339 9.305448 9.032328 7.278113 8.544730 5.668093 4.868834 5.933042 1.810466 1.786128 0.000000 0.8674301 0.2830319 0.2304928 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 46158 LenC2= 8158 LenP2D= 26760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.22D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -796.819896872963 -796.519725028575 0.300171844388 -797.108807446671 -0.589082418096 -797.211394142684 -0.102586696012 -797.242615029388 -0.031220886704 -797.250860180917 -0.008245151529 -797.251755505460 -0.000895324544 -797.251811542521 -0.000056037060 -797.251822699970 -0.000011157449 -797.251808487772 0.000014212198 -797.251807126093 0.000001361679 -797.251809171100 -0.000002045007 -797.251809151559 0.000000019541 -797.251809235684 -0.000000084126 -797.251809239783 -0.000000004099 -797.251809240019 -0.000000000235 -797.251809240050 -0.000000000032 -797.251809240064 -0.000000000013 -797.251809240 18 7.945767008345e+02 -4.367716782093e+03 1.521719705383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69337013e+00 2.98941277e-02 2.27403496e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008870071 0.062047036 -0.001638067 -0.029878750 -0.014506504 -0.006338000 0.011767015 0.015214104 0.002706212 -0.007453469 0.010179395 -0.001496771 -0.009746796 -0.039052172 -0.001453792 0.005148162 -0.002570925 0.001032562 -0.010110458 0.002518222 -0.004241404 0.015427547 -0.007400068 0.005551116 0.033769901 0.023616818 0.008236982 -0.019615640 0.012227167 -0.004382441 -0.020334098 -0.026999116 -0.004980281 0.011405819 -0.045794458 0.002472942 0.005315657 -0.004596534 0.000227438 0.004812967 0.003028098 -0.000026961 0.028341519 0.018066161 0.006122122 0.001797609 -0.005277904 0.000407418 -0.014461986 -0.007647265 -0.003054750 0.001107795 0.006338189 0.002432000 -0.000226337 -0.004994595 0.001717422 0.005761757 -0.000827361 0.004493937 0.000353488 0.006518681 0.000043538 -0.006124374 0.000454267 -0.000496690 -0.001419415 -0.006620019 0.002002740 0.004832637 0.000017641 -0.005217288 0.003824458 0.001197558 -0.005140239 -0.006744724 -0.000214554 -0.002661570 0.001470608 0.007589098 0.003800001 0.005074150 -0.004163052 -0.002129857 -0.006069810 0.004073959 -0.001282827 0.003757208 -0.004202309 0.003910018 0.008694357 0.002745683 0.001837728 -0.006508404 -0.000492148 0.002323198 -0.005098323 -0.000473092 -0.004776438 0.062047036 0.012637055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.266104876007 -797.266164414070 -0.000059538063 -797.266162709273 0.000001704797 -797.266136909184 0.000025800089 -797.266137087759 -0.000000178575 -797.266137094776 -0.000000007017 -797.266137411770 -0.000000316994 -797.266137436144 -0.000000024374 -797.266137437320 -0.000000001176 -797.266137437501 -0.000000000182 -797.266137437476 0.000000000025 -797.266137437492 -0.000000000016 -797.266137437 12 7.935545062730e+02 -4.332049765462e+03 1.504529473727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746720 -18.743913 -14.076602 -14.067648 -14.059231 -14.010877 -10.040900 -10.020683 -9.991204 -9.985901 -9.956498 -9.932448 -9.924398 -9.922847 -9.922375 -9.896233 -9.886705 -0.985878 -0.963986 -0.951482 -0.894110 -0.858360 -0.822805 -0.757138 -0.722633 -0.677949 -0.657094 -0.642388 -0.623791 -0.601751 -0.585796 -0.572756 -0.541183 -0.503924 -0.498534 -0.470140 -0.453485 -0.436873 -0.428690 -0.409197 -0.406643 -0.404070 -0.396547 -0.392007 -0.380600 -0.373293 -0.367584 -0.353298 -0.347429 -0.346558 -0.343472 -0.343107 -0.333512 -0.308944 -0.301479 -0.296507 -0.293534 -0.250471 -0.249751 -0.236864 -0.232010 -0.213910 -0.198340 -0.073624 -0.028425 -0.015088 0.037634 0.067763 0.075814 0.081350 0.085739 0.088774 0.101725 0.104014 0.109463 0.117925 0.122318 0.129115 0.133835 0.136326 0.145184 0.149550 0.160144 0.165404 0.170162 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22.695339 31.461723 31.480880 31.500187 31.563787 41.551705 41.560874 29.117700 29.117538 22.043974 22.044939 22.045807 22.046379 15.958948 15.956257 15.955827 15.952630 15.951350 15.957098 15.956460 15.960399 15.956991 15.956984 15.956913 2.107147 2.008220 2.470168 2.201374 2.187929 2.112205 1.455512 1.651295 1.512839 1.708180 1.653654 1.348354 1.708617 1.732058 1.701233 1.451002 1.497352 1.672659 1.604318 1.099843 1.201227 1.456862 1.490669 1.328628 1.153906 1.242244 1.163001 1.774479 1.393832 1.992595 1.457253 1.253514 1.095032 1.589178 1.561343 1.106544 1.281124 1.267239 1.164769 1.621728 1.930172 1.790200 2.297799 2.038920 2.435235 1.869605 2.007068 2.217079 2.064830 1.359894 1.905294 2.225509 1.148051 1.484290 1.615059 1.080109 1.292713 1.464321 1.230757 1.393657 1.222533 1.206839 1.671504 1.424525 1.766052 1.552036 1.604350 0.937674 1.347780 1.233607 1.017554 1.382289 1.490351 1.392925 1.430004 1.515580 1.364319 1.413228 1.624848 1.317418 1.861404 1.440377 1.527382 1.581412 1.321464 1.880220 1.382139 1.443313 1.782401 2.097514 1.716232 1.957673 1.753617 2.203005 2.047526 1.789313 1.780273 1.727627 2.193614 2.159581 1.853291 2.337639 2.077819 2.136770 2.138805 2.622955 1.879204 2.481427 2.407239 2.065684 3.069562 2.185846 1.930315 3.329224 2.595348 1.801786 2.005329 2.359904 2.124794 2.228811 2.301977 2.198682 2.251787 2.287190 2.328289 2.635937 2.746973 2.641255 2.769610 2.942960 2.600355 2.715490 3.029530 2.927696 2.809436 3.003521 2.720334 2.876005 3.035418 3.072045 2.707701 2.653890 2.766520 2.848833 2.742681 2.544903 2.573153 2.710865 2.552529 2.685958 2.628193 2.742378 2.719711 2.711339 2.857716 2.772854 2.833570 2.844660 2.707490 2.865985 2.810630 2.958432 3.775535 3.980015 4.012348 4.242198 5.191515 5.194139 57.403497 57.402527 57.411570 57.405350 57.393882 57.396200 57.400271 57.397548 57.394889 57.370394 57.395684 80.073031 80.073503 80.072637 80.069424 105.844477 105.843013 7.935545062730D+02 PT1498.900S 2017-06-12T04:35:25.000+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 32 33 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.244311 -0.240628 -0.381414 -0.162143 -0.028712 -0.210784 -0.024354 -0.574514 0.197747 0.074076 0.075080 0.122845 -0.707276 -0.730224 0.193375 -0.632122 -0.621435 0.222000 0.248098 0.219273 0.338076 0.227227 0.226070 0.211714 0.227985 0.226704 0.209859 0.246638 0.271312 0.247444 0.271782 0.250406 0.250206 0.00000 -14.01088 -10.04090 -10.02068 -9.99120 -9.98590 -9.95650 -9.93245 -9.92440 -9.92285 -9.92238 -9.89623 -9.88670 -0.98588 -0.96399 -0.95148 -0.89411 -0.85836 -0.82281 -0.75714 -0.72263 -0.67795 -0.65709 -0.64239 -0.62379 -0.60175 -0.58580 -0.57276 -0.54118 -0.50392 -0.49853 -0.47014 -0.45349 -0.43687 -0.42869 -0.40920 -0.40664 -0.40407 -0.39655 -0.39201 -0.38060 -0.37329 -0.36758 -0.35330 -0.34743 -0.34656 -0.34347 -0.34311 -0.33351 -0.30894 -0.30148 -0.29651 -0.29353 -0.25047 -0.24975 -0.23686 -0.23201 -0.21391 -0.19834 -0.07362 -0.02842 -0.01509 0.03763 0.06776 0.07581 0.08135 0.08574 0.08877 0.10172 0.10401 0.10946 0.11792 0.12232 0.12912 0.13384 0.13633 0.14518 0.14955 0.16014 0.16540 0.17016 0.17638 0.17770 0.17882 0.18212 0.18873 0.19215 0.20005 0.20527 0.21203 0.21766 0.22666 0.23883 0.24798 0.25880 0.26221 0.26341 0.27502 0.28225 0.28731 0.29852 0.30394 0.30932 0.32195 0.32475 0.32702 0.33186 0.34105 0.34309 0.35587 0.36052 0.36656 0.38360 0.38922 0.40350 0.40610 0.42329 0.43247 0.43791 0.45208 0.45775 0.46676 0.47357 0.48164 0.48660 0.50621 0.53588 0.54441 0.57067 0.58004 0.59280 0.60085 0.63840 0.64118 0.65703 0.68824 0.71163 0.72738 0.76603 0.78029 0.78642 0.79644 0.81487 0.81923 0.83660 0.85105 0.86656 0.87094 0.89347 0.90468 0.94219 0.95396 0.96646 0.97511 0.99416 1.01355 1.03606 1.04549 1.06476 1.07474 1.07725 1.08552 1.09765 1.11632 1.12579 1.13620 1.15626 1.15940 1.17847 1.19584 1.21866 1.26736 1.27676 1.31080 1.35273 1.42788 1.44061 1.46242 1.53581 1.67839 1.70995 22.34460 22.39570 22.45160 22.53954 22.55238 22.56185 22.58543 22.62790 22.63801 22.65202 22.69534 31.46172 31.48088 31.50019 31.56379 41.55170 41.56087 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 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-0.05345 0.10288 0.20046 1.17447 0.81393 0.78277 0.22590 0.86805 0.86532 0.77660 0.13370 0.06837 0.16865 1.17425 0.81433 0.72444 0.69691 0.92650 0.88098 0.89895 0.22679 0.15833 0.19426 1.17426 0.81433 0.72388 0.69836 0.92205 0.87756 0.90465 0.24278 0.15686 0.20772 1.17443 0.81437 0.78525 0.16427 0.85596 0.84381 0.80445 0.06900 0.12239 0.16190 1.17423 0.81436 0.73571 0.70892 0.99624 0.73247 0.96656 0.19604 0.07680 0.21414 1.17424 0.81434 0.73572 0.70168 0.79255 0.94127 0.95852 0.08944 0.17537 0.21583 0.51153 0.26853 0.50880 0.24596 0.51678 0.27254 0.48402 0.17845 0.50954 0.25874 0.51078 0.27179 0.51087 0.28039 0.51038 0.26383 0.51068 0.26356 0.51138 0.28228 0.50933 0.24524 0.50327 0.22458 0.50925 0.24410 0.50411 0.22819 0.50854 0.24119 0.50856 0.24130 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.269452 -0.268316 -0.412752 -0.165548 -0.080990 -0.219207 -0.018500 -0.546349 0.231591 0.112997 0.081181 0.122244 -0.695724 -0.722455 0.204176 -0.615454 -0.598951 0.219940 0.245237 0.210681 0.337530 0.231720 0.217435 0.208744 0.225796 0.225759 0.206332 0.245429 0.272142 0.246651 0.267703 0.250278 0.250134 0.00000 1.87369653e+00 -2.82361668e-02 2.40836730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7625 -0.0718 0.6121 4.8022 -98.9527 -107.3566 -100.0140 2.0111 0.5488 0.3905 3.1551 -5.2488 2.0938 2.0111 0.5488 0.3905 45.9678 -44.7490 8.7069 9.8698 44.1179 13.0958 -6.1994 1.4780 6.2048 10.4920 -4585.0834 -1426.0946 -359.1132 -167.6524 6.8645 117.8709 -1.2602 30.0128 -7.0742 -1026.7876 -800.2661 -287.1117 -27.1289 20.9762 6.8503 0 -797.2661374 3.401E-9 1.524E-4 2.3457161,-3.9023724,1.5566562,1.4952127,0.408,0.2902961 C01 [X(C11H16N4O2)] 1.8736965 -0.0282362 0.2408367 @ 0.000017904 -0.000289990 -0.000024764 0.000328780 0.000177562 -0.000247529 -0.000109435 0.000222372 0.000030905 0.000005894 -0.000149966 -0.000198927 0.000090073 0.000113501 -0.000027206 0.000011332 0.000210379 -0.000200722 0.000000935 -0.000017635 0.000096021 -0.000091292 -0.000014926 -0.000110966 0.000277976 -0.000331298 0.000041427 0.000028866 -0.000170125 -0.000072112 -0.000022078 -0.000056605 -0.000006138 -0.000181781 0.000573243 0.000040644 -0.000066729 0.000004762 0.000044390 -0.000009160 -0.000035437 0.000010966 -0.000569149 -0.000354662 0.000645787 0.000086014 0.000301320 -0.000020505 0.000237220 -0.000232597 0.000018464 0.000026461 0.000075716 0.000024662 0.000043895 -0.000010343 0.000068724 -0.000008988 -0.000019254 -0.000022915 0.000032649 0.000006216 -0.000011561 -0.000010414 0.000025463 -0.000005710 0.000020633 -0.000024946 0.000015165 0.000070723 -0.000010183 -0.000074462 0.000057391 0.000020142 -0.000042275 -0.000080510 -0.000016994 -0.000026604 0.000002690 0.000046470 0.000044631 0.000021034 -0.000036181 -0.000015242 -0.000077050 -0.000054181 -0.000003933 -0.000031866 -0.000041139 0.000043101 0.000002548 0.000090405 -0.000008666 -0.000050124 -0.000000625 0.000023771 -0.000054441 -0.000000464 -0.000028420 220.1432999999999 AuxInfo=1/0/N:13,14,16,17,8,7,9,10,11,12,15,3,5,4,6,1,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:33O1O1NNN2NCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s8;s3;s4s5s10;s1s6s10;s7;s7;s2s4s6;s4;s6;s8;s8;s7;s3;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000079839 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:13,14,16,17,8,7,9,10,11,12,15,3,5,4,6,1,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:33O1O1NNN2NCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s8;s3;s4s5s10;s1s6s10;s7;s7;s2s4s6;s4;s6;s8;s8;s7;s3;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1372.inp" -scrdir="/scratch/" chk=000079839-Freq.chk nprocshared=4 mem=7GB #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 000079839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000652 0.000153 0.090243 0.027052 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.940863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.6996803075 202 472 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:13,14,16,17,8,7,9,10,11,12,15,3,5,4,6,1,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:33O1O1NNN2NCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s8;s3;s4s5s10;s1s6s10;s7;s7;s2s4s6;s4;s6;s8;s8;s7;s3;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724274 0.000000 3.109435 5.444141 0.000000 4.202712 2.347601 3.547362 0.000000 4.725669 4.822598 2.271992 2.482999 0.000000 2.379803 2.344729 3.741163 2.420813 4.124928 0.000000 6.375174 8.008667 3.444941 5.769030 3.466127 6.825771 0.000000 5.652243 7.232685 2.549315 4.952824 2.546373 6.028960 1.567247 0.000000 4.417131 5.766165 1.389786 3.536774 1.367210 4.543032 2.585822 1.499786 0.000000 2.417599 4.083868 1.398101 2.432625 2.309915 2.370627 4.562242 3.698886 2.254069 0.000000 3.692292 3.588845 2.217962 1.386327 1.389821 2.745616 4.523699 3.644609 2.182807 1.402077 0.000000 1.270438 3.697490 2.579968 2.932891 3.682294 1.440914 5.859413 5.066100 3.667858 1.436406 2.508338 0.000000 6.973229 7.746438 4.173952 5.540462 3.434696 6.961075 1.545449 2.576122 3.138058 4.946085 4.536161 6.256753 0.000000 5.836041 8.166520 3.387533 6.131172 4.177918 6.682381 1.546428 2.583056 3.135068 4.519253 4.868066 5.573271 2.554288 0.000000 3.712368 1.264385 4.181651 1.417208 3.745137 1.425901 6.856321 6.054585 4.568814 2.819875 2.423746 2.565539 6.725734 6.979602 0.000000 5.678499 2.828550 4.687797 1.475789 2.976032 3.783552 6.249314 5.503016 4.291199 3.783879 2.486785 4.408598 5.723761 6.869622 2.502090 0.000000 2.824277 2.725845 5.046642 3.749489 5.606243 1.481322 8.204989 7.441298 5.973360 3.744858 4.225742 2.500824 8.363395 7.920918 2.456450 4.958471 0.000000 5.649387 7.820791 2.721858 5.628847 3.367847 6.387202 2.190522 1.107564 2.140785 4.032556 4.274672 5.270543 3.518158 2.821184 6.603052 6.321142 7.724337 0.000000 6.448036 7.466976 3.366607 5.136102 2.676977 6.544258 2.186679 1.104306 2.110393 4.325728 3.965771 5.737963 2.777269 3.521897 6.367538 5.421967 7.995617 1.784226 0.000000 7.312783 9.048473 4.356465 6.773240 4.380965 7.864294 1.110077 2.146498 3.481459 5.556875 5.521708 6.857275 2.164620 2.162843 7.895702 7.180497 9.245291 2.431667 2.456399 0.000000 3.036982 6.221781 1.019713 4.488933 3.255038 4.284009 3.624251 2.874780 2.165334 2.149854 3.205119 2.933955 4.621593 3.239981 4.960803 5.688050 5.425488 2.694203 3.827581 4.416865 0.000000 6.320826 6.776437 3.769255 4.659113 2.866390 6.091116 2.200498 2.862004 2.853905 4.274109 3.772992 5.518164 1.104818 2.844718 5.797965 4.864829 7.470137 3.883500 3.169418 3.096422 4.359298 0.000000 7.620585 7.946937 4.712122 5.689091 3.524607 7.395706 2.202563 2.813435 3.469309 5.419738 4.785416 6.798980 1.105228 3.521625 6.991501 5.629983 8.842997 3.794063 2.559706 2.509709 5.264040 1.780705 0.000000 7.711965 8.559135 5.061306 6.443685 4.481196 7.777657 2.192523 3.537596 4.157754 5.834903 5.493076 7.067749 1.105373 2.784421 7.571896 6.601276 9.128980 4.356641 3.781044 2.515226 5.401672 1.790254 1.790305 0.000000 6.717932 8.977089 4.446971 6.990730 5.096747 7.558026 2.193211 3.540790 4.168572 5.499393 5.797531 6.492885 2.808305 1.105023 7.831461 7.651338 8.754266 3.800069 4.355997 2.494043 4.282407 3.212302 3.811588 2.583668 0.000000 5.009002 7.295040 2.875046 5.401641 3.788531 5.784715 2.204007 2.903755 2.891100 3.786272 4.213823 4.725566 2.815669 1.106083 6.128325 6.243311 6.974831 3.279048 3.897372 3.097368 2.817760 2.658322 3.845197 3.128402 1.781211 0.000000 5.710410 8.600830 3.427323 6.613551 4.677237 6.900241 2.209959 2.812449 3.437099 4.698625 5.281538 5.647017 3.526978 1.107396 7.368247 7.483660 8.072597 2.600037 3.813945 2.529359 2.974158 3.860201 4.383739 3.808562 1.784238 1.794261 0.000000 6.143994 3.591537 4.841445 2.123420 2.951459 4.413699 5.830484 5.333721 4.268277 4.117564 2.790249 4.893311 5.071011 6.485185 3.228646 1.102842 5.627472 6.274992 5.241716 6.755693 5.843526 4.173336 4.961643 5.851537 7.151085 5.881933 7.230324 0.000000 6.102264 2.311525 5.583511 2.089564 4.043848 3.935842 7.311587 6.583482 5.325982 4.522168 3.367772 4.863125 6.745700 7.859852 2.517013 1.099426 4.847089 7.378095 6.517620 8.260974 6.553535 5.839517 6.664112 7.574921 8.619419 7.165794 8.473240 1.807015 0.000000 6.144196 3.578968 4.849917 2.124187 2.962200 4.409068 6.268144 5.349590 4.278938 4.124135 2.798707 4.893885 5.822869 7.080933 3.222884 1.102835 5.618892 6.122340 5.077986 7.094178 5.852817 5.121554 5.558010 6.778756 7.915567 6.597169 7.636231 1.791478 1.806804 0.000000 2.275843 3.803903 5.038461 4.509606 6.023902 2.090328 8.286321 7.550524 6.151345 3.903737 4.701827 2.487075 8.611568 7.836642 3.363689 5.835238 1.099738 7.700180 8.212388 9.296288 5.209951 7.781475 9.181358 9.345360 8.661237 6.901191 7.859530 6.459122 5.840923 6.452991 0.000000 3.580514 2.693719 5.682328 4.067373 6.071539 2.128269 8.907767 8.005545 6.532944 4.369949 4.702948 3.228621 9.070620 8.747846 2.736796 5.122888 1.102128 8.263516 8.458058 9.921123 6.100555 8.196584 9.453260 9.900186 9.632628 7.852763 8.874415 5.943197 4.875647 5.656523 1.810219 0.000000 3.584202 2.689552 5.686914 4.066435 6.075531 2.128131 8.621310 8.009213 6.538134 4.371601 4.703942 3.230909 8.622063 8.289768 2.733347 5.121331 1.102096 8.392002 8.570753 9.698619 6.104651 7.653493 9.129339 9.305449 9.032328 7.278113 8.544730 5.668092 4.868834 5.933042 1.810466 1.786128 0.000000 C11H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:13,14,16,17,8,7,9,10,11,12,15,3,5,4,6,1,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:33O1O1NNN2NCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s8;s3;s4s5s10;s1s6s10;s7;s7;s2s4s6;s4;s6;s8;s8;s7;s3;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8674302 0.2830319 0.2304928 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= 46158 LenC2= 8158 LenP2D= 26760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.22D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -796.838466236164 -796.424697857632 0.413768378532 -797.117713618420 -0.693015760788 -797.215712455335 -0.097998836916 -797.251571691573 -0.035859236237 -797.264752298443 -0.013180606870 -797.266057301217 -0.001305002774 -797.266158148113 -0.000100846896 -797.266179639365 -0.000021491252 -797.266181943575 -0.000002304210 -797.266141156717 0.000040786858 -797.266140437601 0.000000719117 -797.266141616344 -0.000001178743 -797.266141711998 -0.000000095654 -797.266141781232 -0.000000069234 -797.266141783086 -0.000000001853 -797.266141783231 -0.000000000145 -797.266141783257 -0.000000000026 -797.266141783275 -0.000000000018 -797.266141783 19 7.935544847951e+02 -4.332049878915e+03 1.504529572029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389146. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.61D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 2.27D+02 2.34D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 6.14D-01 6.32D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.87D-04 1.62D-03. 64 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 4.84D-08 2.29D-05. 8 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 5.63D-12 4.05D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.38D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.917 2.247 162.438 -12.503 0.469 96.503 344.787 3.931 352.352 -37.258 1.734 155.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2112.300S 2017-06-12T04:44:21.000+02:00 -18.74672 -18.74391 -14.07660 -14.06765 -14.05923 -14.01088 -10.04090 -10.02068 -9.99120 -9.98590 -9.95650 -9.93245 -9.92440 -9.92285 -9.92238 -9.89624 -9.88671 -0.98588 -0.96398 -0.95148 -0.89411 -0.85836 -0.82280 -0.75714 -0.72263 -0.67795 -0.65709 -0.64239 -0.62379 -0.60175 -0.58580 -0.57275 -0.54118 -0.50392 -0.49853 -0.47014 -0.45348 -0.43687 -0.42869 -0.40920 -0.40664 -0.40407 -0.39655 -0.39201 -0.38060 -0.37329 -0.36758 -0.35330 -0.34743 -0.34656 -0.34347 -0.34311 -0.33351 -0.30894 -0.30148 -0.29651 -0.29353 -0.25047 -0.24975 -0.23686 -0.23201 -0.21391 -0.19834 -0.07362 -0.02842 -0.01509 0.03763 0.06776 0.07582 0.08135 0.08574 0.08877 0.10172 0.10401 0.10946 0.11792 0.12232 0.12911 0.13383 0.13632 0.14518 0.14955 0.16014 0.16540 0.17016 0.17638 0.17771 0.17882 0.18211 0.18873 0.19215 0.20005 0.20526 0.21203 0.21766 0.22667 0.23883 0.24798 0.25880 0.26221 0.26341 0.27502 0.28224 0.28732 0.29851 0.30393 0.30931 0.32195 0.32476 0.32702 0.33186 0.34105 0.34309 0.35586 0.36053 0.36656 0.38360 0.38923 0.40350 0.40611 0.42329 0.43248 0.43792 0.45208 0.45775 0.46676 0.47358 0.48164 0.48660 0.50622 0.53589 0.54441 0.57068 0.58004 0.59280 0.60085 0.63840 0.64119 0.65703 0.68825 0.71163 0.72738 0.76603 0.78030 0.78642 0.79644 0.81486 0.81923 0.83660 0.85105 0.86657 0.87093 0.89347 0.90468 0.94219 0.95396 0.96646 0.97511 0.99416 1.01355 1.03606 1.04550 1.06477 1.07474 1.07726 1.08552 1.09765 1.11632 1.12579 1.13620 1.15626 1.15940 1.17847 1.19584 1.21866 1.26736 1.27676 1.31080 1.35273 1.42787 1.44061 1.46242 1.53582 1.67839 1.70995 22.34460 22.39570 22.45160 22.53954 22.55238 22.56185 22.58543 22.62789 22.63801 22.65202 22.69534 31.46172 31.48088 31.50019 31.56379 41.55171 41.56088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.269457 -0.268326 -0.412726 -0.165560 -0.081006 -0.219219 -0.018493 -0.546335 0.231522 0.113012 0.081216 0.122264 -0.695738 -0.722488 0.204193 -0.615462 -0.598953 0.219940 0.245236 0.210685 0.337526 0.231725 0.217441 0.208747 0.225800 0.225769 0.206344 0.245430 0.272142 0.246649 0.267702 0.250279 0.250140 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 O O N N N N C C C C C C C C C C C -0.269457 -0.268326 -0.075200 -0.165560 -0.081006 -0.219219 0.192193 -0.081158 0.231522 0.113012 0.081216 0.122264 -0.037825 -0.064574 0.204193 0.148758 0.169168 0.00000 1.87146234e+00 4.73558941e-03 -2.59273508e-01 2.09916725e+02 2.24719758e+00 1.62438196e+02 -1.25034844e+01 4.68882195e-01 9.65030129e+01 -12.3645 -5.1740 -3.6638 0.0007 0.0007 0.0008 14.9496 49.2000 65.2785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5436 48.9827 65.2654 81.6568 94.9594 108.9811 118.6818 143.9313 170.1902 187.0703 202.5354 243.6666 248.2984 293.0076 313.6303 326.5612 346.0120 357.9479 374.9703 378.0281 396.3668 406.4341 482.2363 490.8222 544.1360 639.4711 652.7250 667.6475 683.8890 704.4522 742.9301 758.8240 766.2169 792.7842 876.4790 921.0196 928.4392 947.8068 961.1668 965.4678 987.0873 1040.4652 1075.4363 1096.9407 1108.2171 1130.2677 1131.9704 1181.9896 1189.5004 1208.2336 1227.0662 1230.1458 1265.9225 1273.5955 1299.9991 1327.3495 1344.6342 1371.7125 1379.6477 1385.0524 1398.8325 1417.4504 1428.2763 1450.3046 1464.6175 1466.0724 1470.9175 1473.5198 1478.4886 1478.9824 1482.6156 1484.6237 1486.1019 1526.1542 1577.8600 1614.8784 1658.3821 2968.2290 2971.1506 2980.8287 2996.5457 3007.6124 3012.8423 3060.3658 3067.9831 3073.0732 3077.7744 3082.2702 3096.7822 3105.1615 3138.5311 3139.9627 3588.1483 3.4009 4.1454 2.6852 1.0618 3.2982 1.3610 2.6657 4.7387 2.8136 4.1881 1.2091 1.8781 1.6677 2.8749 4.9755 3.4144 3.9365 3.2309 2.5694 3.3996 4.9520 4.3752 5.6803 5.9919 4.3225 5.7313 2.4800 2.3339 3.3969 11.1072 11.3703 5.3559 4.9471 2.8722 1.6287 1.2071 4.2633 2.4545 1.5650 2.8511 4.4943 3.0937 1.7203 1.5515 3.5255 1.2979 1.3031 1.9805 2.9402 1.8594 2.6180 1.6574 4.8522 1.5219 3.8550 1.6162 1.3734 3.6662 1.5620 2.2052 1.2155 1.3038 1.3191 1.2572 1.8525 1.0656 1.0781 1.0447 1.0506 1.0709 1.4218 1.0463 1.0640 4.0413 8.2511 10.4604 10.4024 1.0380 1.0791 1.0364 1.0653 1.0336 1.0327 1.0992 1.0992 1.0991 1.0994 1.0992 1.1025 1.1022 1.1025 1.1012 1.0821 0.0004 0.0059 0.0067 0.0042 0.0175 0.0095 0.0221 0.0578 0.0480 0.0864 0.0292 0.0657 0.0606 0.1454 0.2883 0.2145 0.2777 0.2439 0.2129 0.2862 0.4584 0.4258 0.7783 0.8505 0.7540 1.3809 0.6225 0.6130 0.9361 3.2476 3.6976 1.8170 1.7112 1.0636 0.7372 0.6033 2.1652 1.2991 0.8518 1.5658 2.5800 1.9733 1.1722 1.0999 2.5511 0.9769 0.9838 1.6303 2.4511 1.5993 2.3225 1.4777 4.5814 1.4544 3.8385 1.6777 1.4630 4.0643 1.7518 2.4925 1.4013 1.5434 1.5854 1.5580 2.3413 1.3495 1.3743 1.3365 1.3530 1.3802 1.8414 1.3588 1.3845 5.5458 12.1032 16.0722 16.8559 5.3880 5.6128 5.4257 5.6357 5.5084 5.5231 6.0656 6.0959 6.1155 6.1362 6.1529 6.2297 6.2614 6.3986 6.3967 8.2080 0.0771 0.0387 0.0351 0.0024 0.0047 1.3436 3.2209 0.0879 3.3591 17.9486 3.0849 1.4261 0.4004 1.6833 1.1395 8.1669 12.3724 1.0040 7.0337 1.7701 20.7773 2.4547 20.8395 6.6682 3.9034 0.5574 31.0159 53.5243 28.1021 7.0119 10.8295 0.6270 0.7345 0.8638 2.4987 2.4112 5.4783 1.0494 3.6386 31.4432 4.7988 45.0097 6.3975 3.4575 19.3463 0.3987 0.0283 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