Gaussian 09 GINC-KIMIK2123 CBGUSER 000085906 EM64L-G09RevD.01 14-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 164.11979999999994 0 1 AuxInfo=1/0/N:9,12,6,10,4,13,7,11,8,5,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:27ONN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s4;s4;s2s6;s5;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17152.inp" -scrdir="/scratch/" chk=000085906.chk nprocshared=8 mem=31GB #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 000085906 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 2 5 7 9 11 13 5 6 14 15 8 16 7 17 18 19 20 10 11 21 22 23 12 24 25 13 26 27 1.4624 1.4351 1.4674 1.4583 1.3519 1.3519 1.5351 1.5298 1.0959 1.0981 1.5123 1.0993 1.5314 1.0956 1.0975 1.0977 1.0962 1.3889 1.3841 1.0961 1.0954 1.0952 1.3905 1.0864 1.0854 1.3856 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 7 11 5 5 5 6 6 14 1 1 1 4 4 8 4 4 4 7 7 17 2 2 2 6 6 19 5 5 10 2 2 2 21 21 22 8 8 12 3 3 8 10 10 13 3 3 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 7 9 9 13 6 14 15 14 15 15 4 8 16 8 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 11 21 22 23 22 23 23 12 24 24 8 25 25 13 26 26 12 27 27 108.1125 105.1343 104.3703 111.2116 116.3666 110.1724 111.1885 109.8166 110.3711 108.0515 107.143 108.3108 109.321 108.3657 111.5879 110.6642 108.5308 111.2362 109.9288 109.1233 110.0516 109.417 106.9822 108.8696 111.4366 110.1148 109.8565 108.7823 107.7413 120.9103 120.9731 118.1166 112.4635 110.0456 110.4782 108.191 108.4465 107.0353 119.6308 120.8424 119.5267 123.9381 114.0325 122.026 117.9046 121.0147 121.0808 124.0433 115.1763 120.7803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 2 2 2 1 1 1 9 9 9 1 1 1 7 7 7 13 13 11 11 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 1 1 4 4 16 16 4 4 4 17 17 17 18 18 18 5 5 11 11 5 5 10 10 8 8 24 24 10 10 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 2 2 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 9 4 8 16 6 19 20 6 19 20 21 22 23 21 22 23 8 25 12 27 1 8 16 1 8 16 1 8 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 2 19 20 2 19 20 2 19 20 12 24 12 24 3 25 3 25 13 26 13 26 3 27 3 27 -75.2151 167.6419 68.4194 -169.7974 -51.6815 65.9179 -55.4029 -174.9032 178.2986 56.9778 -62.5226 55.6829 -65.0119 177.0089 -57.1805 -177.8753 64.1455 -0.003 -179.3438 -0.0041 179.9862 -53.7062 -174.0866 64.9477 -176.3999 63.2196 -57.7461 65.1942 -55.1863 -176.152 46.855 169.007 -73.9577 170.0276 -67.8204 49.2149 -73.1184 49.0336 166.0689 148.5855 -31.4639 -91.6282 88.3224 30.573 -149.4764 -54.0853 68.1958 -174.0927 -176.1662 -53.8851 63.8265 66.5546 -171.1643 -53.4527 179.9457 0.0861 -0.0063 -179.8659 -179.9438 -0.6539 0.0081 179.298 -0.0001 -179.9548 179.8614 -0.0934 0.0055 -179.9842 179.9602 -0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5322 LenP2D= 18339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.33D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00488 0.00555 0.00814 0.01783 0.01839 0.02199 0.02236 0.02250 0.02267 0.02317 0.02328 0.02430 0.02847 0.03275 0.04099 0.04701 0.04856 0.04935 0.05359 0.05532 0.06079 0.07281 0.07748 0.07935 0.08038 0.08182 0.08517 0.08857 0.09577 0.11835 0.13880 0.14793 0.15488 0.15895 0.15996 0.16017 0.16053 0.16093 0.16396 0.19342 0.21178 0.21294 0.22102 0.23700 0.24034 0.24562 0.26207 0.27766 0.28648 0.30177 0.31970 0.33334 0.33841 0.33929 0.34019 0.34080 0.34123 0.34143 0.34194 0.34350 0.34410 0.35166 0.35286 0.35360 0.35489 0.35742 0.35870 0.38051 0.43811 0.45651 0.47321 0.48411 0.53795 0.53942 RFO step: Lambda=-5.05116530D-09. 1 2 3 0.00196005 0.00000214 0.00000000 0.00000135 0.00000006 0.00000006 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 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 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 2.88898 2.80426 2.82532 2.79677 2.58027 2.58342 2.93178 2.92244 2.09110 2.09267 2.86279 2.09800 2.91462 2.08995 2.09191 2.10731 2.09120 2.67410 2.68389 2.10257 2.08067 2.08738 2.66947 2.07236 2.06961 2.67108 2.06856 2.07151 1.86620 1.84708 1.79560 1.97097 2.04824 1.92958 1.91416 1.88931 1.93374 1.92225 1.87346 1.89979 1.86420 1.88678 1.97011 1.91037 1.93011 1.93520 1.92355 1.91538 1.91719 1.89305 1.87834 1.89876 1.94037 1.86613 1.93492 1.92681 1.89580 2.11563 2.11373 2.05343 1.97336 1.89633 1.88203 1.90143 1.90726 1.90235 2.08405 2.09598 2.10315 2.16089 2.02569 2.09640 2.06998 2.11495 2.09824 2.14970 2.02200 2.11148 -1.26390 2.94759 1.15431 -2.99676 -0.91932 1.15901 -0.97655 -3.04320 3.11044 0.97488 -1.09177 1.04414 -1.06899 -3.12849 -0.93878 -3.05191 1.17178 0.00410 3.12395 -0.01141 3.13477 -0.96532 -3.03194 1.09347 -3.10270 1.11387 -1.04391 1.14159 -0.92503 -3.08280 0.86980 2.99642 -1.22117 2.99568 -1.16088 0.90471 -1.21738 0.90924 2.97484 2.41060 -0.76214 -1.78531 1.32513 0.36152 -2.81122 -0.98574 1.15311 -3.02839 -3.11608 -0.97722 1.12446 1.11853 -3.02580 -0.92412 3.09883 -0.04740 -0.01265 3.12430 -3.10371 0.06047 0.00781 -3.11121 0.00608 3.14139 -3.13086 0.00445 0.00643 -3.13998 -3.12893 0.00784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00005 -0.00001 0.00005 -0.00001 -0.00003 0.00012 0.00003 -0.00012 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00008 0.00009 0.00000 0.00008 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00014 -0.00016 -0.00015 -0.00014 -0.00015 -0.00015 0.00000 -0.00010 0.00003 -0.00005 -0.00002 -0.00007 0.00000 -0.00002 -0.00007 0.00000 0.00001 -0.00004 0.00003 -0.00007 -0.00007 -0.00009 -0.00005 -0.00005 -0.00007 -0.00004 -0.00004 -0.00006 0.00333 0.00305 0.00330 0.00302 0.00322 0.00295 0.00009 0.00008 0.00008 0.00009 0.00008 0.00008 0.00011 0.00010 0.00009 -0.00025 -0.00022 0.00001 0.00005 0.00025 0.00035 -0.00002 0.00008 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 0.00005 -0.00001 0.00007 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00005 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00006 0.00007 -0.00009 0.00009 0.00004 0.00005 0.00002 0.00003 0.00004 0.00001 0.00005 0.00006 0.00003 -0.00003 -0.00004 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00015 0.00010 0.00013 0.00008 0.00015 0.00010 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00008 -0.00014 -0.00003 -0.00009 0.00016 0.00003 0.00012 -0.00001 -0.00010 -0.00007 -0.00004 0.00000 0.00017 -0.00001 0.00013 -0.00005 -0.00003 -0.00006 0.00002 0.00002 0.00003 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00005 -0.00009 -0.00002 0.00007 -0.00002 -0.00003 0.00013 0.00000 -0.00017 0.00003 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00010 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00012 -0.00007 0.00009 -0.00005 0.00007 0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00007 -0.00018 -0.00020 -0.00019 -0.00013 -0.00014 -0.00014 -0.00006 -0.00003 -0.00006 0.00004 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00001 0.00006 0.00002 0.00006 -0.00010 -0.00011 -0.00014 -0.00004 -0.00005 -0.00008 -0.00004 -0.00005 -0.00008 0.00348 0.00315 0.00342 0.00310 0.00337 0.00305 0.00008 0.00009 0.00010 0.00008 0.00009 0.00010 0.00011 0.00011 0.00013 -0.00033 -0.00035 -0.00002 -0.00004 0.00041 0.00038 0.00010 0.00007 -0.00009 -0.00008 -0.00007 -0.00006 0.00014 0.00003 0.00013 0.00002 2.88895 2.80419 2.82535 2.79678 2.58029 2.58341 2.93183 2.92244 2.09110 2.09268 2.86281 2.09799 2.91462 2.08995 2.09192 2.10731 2.09119 2.67411 2.68388 2.10257 2.08067 2.08738 2.66947 2.07237 2.06959 2.67109 2.06856 2.07151 1.86618 1.84705 1.79558 1.97094 2.04825 1.92959 1.91420 1.88922 1.93372 1.92231 1.87343 1.89975 1.86433 1.88679 1.96994 1.91040 1.93016 1.93523 1.92354 1.91538 1.91717 1.89307 1.87831 1.89875 1.94037 1.86612 1.93493 1.92680 1.89581 2.11555 2.11377 2.05346 1.97334 1.89634 1.88202 1.90145 1.90727 1.90235 2.08402 2.09600 2.10315 2.16086 2.02579 2.09634 2.06998 2.11495 2.09824 2.14970 2.02201 2.11147 -1.26402 2.94752 1.15440 -2.99681 -0.91925 1.15902 -0.97656 -3.04321 3.11040 0.97482 -1.09183 1.04395 -1.06919 -3.12868 -0.93891 -3.05205 1.17164 0.00405 3.12393 -0.01148 3.13481 -0.96529 -3.03196 1.09350 -3.10269 1.11383 -1.04390 1.14165 -0.92501 -3.08274 0.86970 2.99631 -1.22131 2.99564 -1.16093 0.90463 -1.21741 0.90920 2.97476 2.41408 -0.75899 -1.78188 1.32823 0.36489 -2.80817 -0.98566 1.15320 -3.02829 -3.11600 -0.97714 1.12456 1.11864 -3.02569 -0.92400 3.09850 -0.04775 -0.01267 3.12426 -3.10330 0.06084 0.00790 -3.11114 0.00599 3.14130 -3.13092 0.00439 0.00657 -3.13995 -3.12880 0.00787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.009246 0.001960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.365884e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 2 5 7 9 11 13 5 6 14 15 8 16 7 17 18 19 20 10 11 21 22 23 12 24 25 13 26 27 1.5288 1.4839 1.4951 1.48 1.3654 1.3671 1.5514 1.5465 1.1066 1.1074 1.5149 1.1102 1.5424 1.106 1.107 1.1151 1.1066 1.4151 1.4203 1.1126 1.101 1.1046 1.4126 1.0966 1.0952 1.4135 1.0946 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 7 11 5 5 5 6 6 14 1 1 1 4 4 8 4 4 4 7 7 17 2 2 2 6 6 19 5 5 10 2 2 2 21 21 22 8 8 12 3 3 8 10 10 13 3 3 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 7 9 9 13 6 14 15 14 15 15 4 8 16 8 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 11 21 22 23 22 23 23 12 24 24 8 25 25 13 26 26 12 27 27 106.9251 105.8302 102.88 112.928 117.3553 110.5568 109.673 108.2495 110.7951 110.1366 107.3411 108.8497 106.8107 108.1047 112.879 109.4562 110.5874 110.8791 110.2113 109.7432 109.847 108.4637 107.6207 108.7907 111.1749 106.9213 110.8627 110.398 108.6212 121.2167 121.1077 117.6526 113.0649 108.6516 107.8325 108.9439 109.2782 108.9967 119.407 120.0911 120.5014 123.8096 116.0635 120.1152 118.6009 121.1778 120.2203 123.1689 115.852 120.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 2 2 2 1 1 1 9 9 9 1 1 1 7 7 7 13 13 11 11 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 1 1 4 4 16 16 4 4 4 17 17 17 18 18 18 5 5 11 11 5 5 10 10 8 8 24 24 10 10 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 2 2 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 9 4 8 16 6 19 20 6 19 20 21 22 23 21 22 23 8 25 12 27 1 8 16 1 8 16 1 8 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 2 19 20 2 19 20 2 19 20 12 24 12 24 3 25 3 25 13 26 13 26 3 27 3 -72.4159 168.8844 66.1374 -171.7015 -52.673 66.4064 -55.9523 -174.3623 178.2151 55.8564 -62.5536 59.8248 -61.2487 -179.2493 -53.7881 -174.8615 67.1379 0.2351 178.9894 -0.654 179.6091 -55.3087 -173.7175 62.6511 -177.7714 63.8198 -59.8115 65.4085 -53.0003 -176.6316 49.8358 171.6821 -69.9681 171.64 -66.5137 51.8361 -69.7505 52.0958 170.4456 138.1174 -43.6676 -102.2905 75.9245 20.7137 -161.0713 -56.4789 66.0685 -173.5141 -178.5382 -55.9907 64.4267 64.0868 -173.3658 -52.9483 177.5496 -2.7159 -0.725 179.0095 -177.8293 3.4644 0.4473 -178.2589 0.3486 179.9881 -179.3848 0.2547 0.3686 -179.9075 -179.2745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:9,12,6,10,4,13,7,11,8,5,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:27ONN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s4;s4;s2s6;s5;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462374 0.000000 4.112176 5.570616 0.000000 2.408409 2.862225 4.543534 0.000000 1.435140 2.345864 3.789111 1.535096 0.000000 2.814221 2.439663 5.925973 1.529761 2.513228 0.000000 2.326464 1.467435 6.101606 2.526316 2.851786 1.531357 0.000000 2.404766 3.685887 2.415042 2.520303 1.512311 3.862094 4.245209 0.000000 2.307316 1.458292 6.175900 4.212979 3.574316 3.753393 2.414230 4.678876 0.000000 3.647230 4.775781 2.795280 3.367747 2.524728 4.735796 5.362493 1.388932 5.837515 0.000000 2.790629 4.242219 1.351881 3.335769 2.521327 4.638010 4.756405 1.384055 4.932219 2.378367 0.000000 4.753980 6.010251 2.417596 4.577586 3.797665 6.021918 6.611482 2.402583 6.948334 1.390516 2.728702 0.000000 4.885041 6.288445 1.351907 5.008730 4.237636 6.474813 6.869202 2.725724 7.039522 2.378391 2.297514 1.385582 0.000000 3.369518 3.810020 4.826273 1.095907 2.184866 2.169870 3.473067 2.813358 5.216864 3.219473 3.796699 4.387126 5.024850 0.000000 2.702569 3.369197 4.228174 1.098115 2.169176 2.141752 2.853272 2.730609 4.520590 3.730642 3.097445 4.725609 4.879785 1.765307 0.000000 2.064495 2.494467 4.507890 2.180797 1.099260 2.806096 3.212813 2.133575 3.754533 2.645582 3.354213 4.009413 4.718983 2.521616 3.084454 0.000000 3.756289 3.392834 6.550935 2.164056 3.459563 1.095628 2.167020 4.660024 4.567148 5.504866 5.321441 6.721471 7.124018 2.556807 2.402939 3.837590 0.000000 3.336675 2.734313 6.524188 2.155147 2.859313 1.097485 2.160314 4.257120 4.086893 4.898377 5.255602 6.255313 6.907204 2.428042 3.039377 2.717332 1.762746 0.000000 2.542293 2.129759 5.919754 2.837051 3.258954 2.166123 1.097748 4.424596 2.668391 5.675514 4.626905 6.800550 6.848766 3.858061 2.728728 3.897814 2.463835 3.065628 0.000000 3.301925 2.112172 7.189161 3.464053 3.842928 2.151171 1.096152 5.288162 2.691267 6.344981 5.841659 7.632474 7.942792 4.287457 3.839404 4.014002 2.510251 2.434679 1.771987 0.000000 2.536286 2.132985 6.007427 4.441010 3.928261 4.090228 2.682188 4.859795 1.096121 6.143521 4.821268 7.143401 7.031941 5.516429 4.480325 4.371591 4.756039 4.661433 2.466202 3.054850 0.000000 2.580623 2.102752 6.078294 4.775963 3.811983 4.540062 3.366850 4.709407 1.095390 5.760272 4.940751 6.785885 6.872523 5.719762 5.146482 3.847689 5.456176 4.762476 3.669452 3.696740 1.775113 0.000000 3.289638 2.107981 7.255413 4.884818 4.425718 4.110345 2.707061 5.654112 1.095200 6.762033 5.992657 7.932815 8.094108 5.845235 5.254652 4.470182 4.817401 4.296534 3.066022 2.520582 1.777821 1.761322 0.000000 4.024990 4.892915 3.881639 3.465090 2.747100 4.669990 5.459032 2.157919 6.070253 1.086405 3.374610 2.145415 3.366809 3.098845 4.081403 2.469011 5.451659 4.592289 5.954116 6.338655 6.537596 6.005089 6.885581 0.000000 2.526136 3.932108 2.049557 3.426513 2.763707 4.510167 4.351394 2.164911 4.412343 3.381663 1.085355 3.812431 3.253256 4.126503 2.988371 3.732965 5.130109 5.278945 4.014461 5.418584 4.092838 4.522226 5.474414 4.302466 0.000000 5.723586 6.905062 3.390768 5.400984 4.681053 6.819980 7.514364 3.392756 7.882653 2.159104 3.812336 1.083951 2.155340 5.048988 5.626133 4.725077 7.501705 6.938550 7.774502 8.501451 8.146035 7.679043 8.835206 2.484496 4.895456 0.000000 5.922090 7.341349 2.062281 6.054749 5.321414 7.534414 7.923562 3.810019 8.030209 3.374394 3.261439 2.153112 1.085042 6.029114 5.861506 5.790267 8.147366 7.979297 7.853641 9.002879 7.972108 7.819491 9.098318 4.281185 4.105656 2.500438 0.000000 1.8553164 0.4495269 0.4049853 -9.92352 -9.91916 -9.91813 -9.91756 -9.91116 -9.90907 -9.89604 -9.89594 -0.98931 -0.87076 -0.80832 -0.74989 -0.72966 -0.70101 -0.64859 -0.60394 -0.58254 -0.57069 -0.55099 -0.50980 -0.47566 -0.45990 -0.44543 -0.42836 -0.41396 -0.40514 -0.39991 -0.39544 -0.37504 -0.36206 -0.35664 -0.35057 -0.34540 -0.33276 -0.31781 -0.30090 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13248 0.85915 0.95302 0.95747 0.91639 1.13466 1.33119 0.19670 0.33841 0.45236 1.15977 0.83033 0.87795 0.77593 0.74277 0.99056 1.16062 0.03475 0.09563 0.32116 1.15978 0.83030 0.89433 0.73241 0.95564 0.97686 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0.52022 0.23088 0.51935 0.20341 0.51847 0.24454 0.52221 0.23245 -2.1928 -2.6576 0.9955 3.5865 -68.6313 -77.1270 -79.2632 -6.6229 8.5331 0.3079 6.3759 -2.1198 -4.2560 -6.6229 8.5331 0.3079 13.6707 -0.0468 3.9321 -8.8493 -6.1645 14.3126 3.4762 -5.4062 8.3805 -1.8094 -2586.4854 -638.3291 -301.1854 -58.4254 51.7207 -11.7655 6.9470 11.6440 -0.9188 -590.3443 -564.0479 -149.5891 14.1983 8.6894 -14.7504 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 0 164.11979999999994 AuxInfo=1/0/N:9,12,6,10,4,13,7,11,8,5,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:27ONN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s4;s4;s2s6;s5;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.528785 0.000000 4.176436 5.693109 0.000000 2.469149 2.909214 4.521357 0.000000 1.483949 2.420783 3.832511 1.551431 0.000000 2.894678 2.469763 5.939291 1.546488 2.546271 0.000000 2.412365 1.495097 6.150289 2.543748 2.908791 1.542353 0.000000 2.407787 3.747411 2.457563 2.555284 1.514926 3.906858 4.294252 0.000000 2.352922 1.479984 6.318628 4.275846 3.655667 3.816492 2.479860 4.735428 0.000000 3.634733 4.832207 2.839279 3.517838 2.553335 4.869107 5.459630 1.415074 5.857188 0.000000 2.858070 4.356325 1.365419 3.287791 2.556432 4.632582 4.790934 1.420254 5.070602 2.425914 0.000000 4.760519 6.091238 2.445655 4.705001 3.840966 6.148580 6.712355 2.441506 6.994240 1.412621 2.768020 0.000000 4.933799 6.408274 1.367086 5.072846 4.297862 6.558030 6.958518 2.784097 7.149119 2.430035 2.334259 1.413473 0.000000 3.429093 3.870687 4.769154 1.106561 2.187993 2.198000 3.505990 2.839963 5.293061 3.399975 3.719355 4.531141 5.073039 0.000000 2.739036 3.406276 4.127673 1.107396 2.170091 2.190226 2.873690 2.733778 4.568100 3.865155 2.963075 4.828459 4.892182 1.783617 0.000000 2.111544 2.559710 4.613907 2.187908 1.110213 2.805776 3.253925 2.170346 3.835798 2.674812 3.451756 4.076033 4.828462 2.519102 3.089311 0.000000 3.859065 3.433163 6.553157 2.190101 3.505461 1.105953 2.181797 4.722846 4.645514 5.676704 5.305549 6.880464 7.215669 2.584683 2.483447 3.843104 0.000000 3.381980 2.728616 6.548025 2.184873 2.869854 1.106994 2.164659 4.288988 4.114343 5.011723 5.260917 6.372407 6.992803 2.484964 3.098514 2.682767 1.785996 0.000000 2.625051 2.164098 5.936455 2.855779 3.317657 2.201688 1.115140 4.468124 2.733339 5.774860 4.630390 6.894179 6.915679 3.890000 2.741554 3.947555 2.512857 3.099422 0.000000 3.372695 2.103097 7.248029 3.505486 3.902637 2.189340 1.106613 5.342080 2.716346 6.444593 5.886868 7.739112 8.040599 4.350277 3.892098 4.051458 2.555919 2.461324 1.804496 0.000000 2.613013 2.172224 6.163952 4.518354 4.036576 4.163625 2.742296 4.945968 1.112633 6.202630 4.973245 7.220980 7.160657 5.605706 4.539811 4.479178 4.845116 4.704253 2.522783 3.070812 0.000000 2.556393 2.108301 6.206658 4.799947 3.843869 4.575540 3.417002 4.710806 1.101043 5.689459 5.065673 6.751097 6.935472 5.754861 5.148104 3.894968 5.510126 4.762984 3.716434 3.723392 1.801571 0.000000 3.334984 2.100414 7.396982 4.934837 4.489847 4.156330 2.764065 5.701581 1.104594 6.772597 6.125183 7.973023 8.202323 5.907408 5.305502 4.519112 4.880666 4.298047 3.143698 2.536011 1.808205 1.795608 0.000000 3.984316 4.913984 3.935868 3.690264 2.772325 4.858022 5.571524 2.182010 6.033608 1.096645 3.428651 2.184191 3.431994 3.408263 4.300780 2.451157 5.698295 4.755345 6.079044 6.450888 6.552056 5.851265 6.834903 0.000000 2.607955 4.033542 2.092333 3.291606 2.775376 4.426219 4.329797 2.185731 4.574835 3.426506 1.095189 3.862608 3.309918 3.966357 2.736646 3.810323 5.020705 5.216782 3.950668 5.410504 4.270798 4.703425 5.628018 4.347764 0.000000 5.728875 6.986930 3.424289 5.577870 4.738610 6.991010 7.640431 3.443355 7.912839 2.189690 3.861987 1.094633 2.180288 5.262994 5.786404 4.795467 7.717444 7.099734 7.896452 8.633463 8.211377 7.611657 8.858338 2.535936 4.956110 0.000000 5.983662 7.474726 2.092243 6.123238 5.392819 7.623120 8.020831 3.879702 8.155092 3.434547 3.309043 2.189658 1.096195 6.078962 5.876422 5.913052 8.241468 8.072985 7.925744 9.109017 8.114411 7.902300 9.223345 4.356013 4.177895 2.528680 0.000000 1.7921980 0.4323986 0.3986682 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5313 LenP2D= 18227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.35D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.165099041477 -573.234118331962 -0.069019290485 -573.346171138260 -0.112052806298 -573.347436381972 -0.001265243712 -573.353407306702 -0.005970924730 -573.353650739472 -0.000243432770 -573.353667823009 -0.000017083537 -573.353670876956 -0.000003053947 -573.353693656145 -0.000022779189 -573.353693668639 -0.000000012494 -573.353693795688 -0.000000127049 -573.353693853982 -0.000000058294 -573.353693859530 -0.000000005549 -573.353693859702 -0.000000000171 -573.353693859728 -0.000000000026 -573.353693859725 0.000000000003 -573.353693860 16 5.713820799116e+02 -2.930899482317e+03 9.885912926205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.62731532e-01 -1.04559688e+00 3.91668013e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018380003 0.027062186 -0.008508786 -0.022220628 -0.003558664 0.011339044 0.005439553 0.005852809 -0.006377183 -0.002930545 -0.005056724 -0.003229783 0.015347516 -0.015056951 0.001497549 -0.001975723 -0.004737670 0.002108074 -0.005541972 -0.016347333 -0.003114990 -0.025410611 -0.001731926 0.007030006 -0.000898326 0.011523017 0.008230694 -0.000891149 -0.013055236 0.013065514 -0.000038721 0.016649507 -0.020779210 0.005154805 -0.009456262 0.008675760 0.017591608 0.010660750 -0.009801021 0.004017510 -0.004913764 0.002016159 0.005509141 0.003875809 -0.004224974 -0.003545575 -0.004458918 0.006267375 -0.002830189 -0.003522051 -0.005112904 -0.003118599 -0.001294993 0.005892982 0.001677961 0.006035576 -0.010070072 -0.005860249 0.002415968 0.004211945 0.001066818 0.004817159 -0.010023940 0.003901346 0.001704795 0.002877453 -0.005257304 -0.004751197 0.001114902 -0.003574548 -0.003956241 0.005218899 -0.007752023 0.002468742 -0.000714996 0.005574283 -0.002641393 0.003242975 0.008185619 0.001473004 -0.000831471 0.027062186 0.008822311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.363527207376 -573.363831901912 -0.000304694536 -573.363830014720 0.000001887192 -573.363834579514 -0.000004564794 -573.363839218878 -0.000004639364 -573.363839251585 -0.000000032707 -573.363839397504 -0.000000145919 -573.363839436886 -0.000000039382 -573.363839452982 -0.000000016096 -573.363839453127 -0.000000000146 -573.363839453153 -0.000000000025 -573.363839453165 -0.000000000013 -573.363839453 12 5.705265150508e+02 -2.905801700305e+03 9.766630257427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779968 -14.037981 -13.996403 -9.954711 -9.934263 -9.931518 -9.925351 -9.924435 -9.924013 -9.917742 -9.913244 -9.902289 -9.901711 -0.952300 -0.861023 -0.795708 -0.742468 -0.722645 -0.694455 -0.644419 -0.599989 -0.574058 -0.569248 -0.543266 -0.506089 -0.468600 -0.449832 -0.438475 -0.424509 -0.410879 -0.402253 -0.394171 -0.388119 -0.368312 -0.357824 -0.355363 -0.349333 -0.340699 -0.332342 -0.318077 -0.301233 -0.297020 -0.289251 -0.257196 -0.236527 -0.224242 -0.197027 -0.173037 -0.060495 -0.050596 0.010668 0.069990 0.083284 0.086510 0.096329 0.105376 0.108755 0.115199 0.116079 0.131221 0.132990 0.143300 0.155544 0.159001 0.168413 0.174580 0.179236 0.183155 0.191690 0.196695 0.206745 0.209694 0.223872 0.227169 0.235683 0.250530 0.258637 0.265898 0.272048 0.285427 0.290086 0.302371 0.316419 0.329939 0.338291 0.342213 0.346732 0.349615 0.360162 0.363177 0.388755 0.389457 0.393134 0.407715 0.410994 0.423061 0.432524 0.443125 0.462267 0.475112 0.477422 0.520467 0.541837 0.550359 0.570602 0.577277 0.611992 0.626496 0.642847 0.646302 0.655556 0.680032 0.722191 0.742269 0.826312 0.830371 0.859328 0.874689 0.900502 0.907961 0.912104 0.919089 0.939004 0.955915 0.996813 0.999752 1.024983 1.057354 1.072146 1.100692 1.108629 1.116064 1.147287 1.149944 1.169401 1.201705 1.211968 1.248594 1.271582 1.306315 1.372990 1.423078 1.495679 1.529767 1.775543 22.347121 22.478343 22.524553 22.568970 22.585207 22.615176 22.642798 22.650098 22.669273 22.728669 31.495800 31.524605 41.542058 29.117787 22.049735 22.046623 15.958189 15.955886 15.954242 15.957650 15.954544 15.954123 15.955243 15.956400 15.957711 15.956940 2.316726 1.824178 1.931869 1.707258 1.540430 1.660156 1.554843 1.611061 1.538873 1.553277 1.613975 1.355792 1.060989 1.427456 1.252425 1.419444 1.261583 1.295860 1.087297 1.245697 1.340184 1.226221 1.292524 1.201301 1.281567 1.321365 1.529958 1.357287 1.521850 1.572467 1.327944 1.414120 1.899090 1.874322 2.068793 1.638440 1.502336 2.864890 1.766419 1.552158 1.076448 1.255190 1.485789 1.219955 1.239458 1.145168 1.499631 1.314262 1.217491 1.259047 1.359353 1.262866 1.338721 1.162118 1.306948 1.385959 1.158813 1.587340 1.548163 1.421060 1.655454 1.075299 1.340921 1.165947 1.230464 1.210336 1.537547 1.542561 1.403845 1.485033 2.017822 1.705039 2.097852 1.393977 1.661681 2.179805 1.743929 1.979650 1.686453 2.486491 2.366972 2.143276 1.639360 2.294391 1.941480 1.908999 2.264538 1.777798 2.014447 1.968628 2.406836 2.456061 2.003857 2.532875 2.335756 2.054556 2.256509 2.442599 2.212918 1.990685 2.266648 2.703783 2.667690 2.670225 2.753826 2.773318 2.889982 2.863250 2.743705 2.577178 2.961124 3.005190 2.979397 2.839054 2.712957 2.883935 2.685474 2.725801 2.750963 2.673313 2.663044 2.677110 2.849833 2.740887 2.902820 2.914795 3.001414 2.779670 3.102815 3.690559 3.897740 5.241014 57.408026 57.411990 57.406478 57.398907 57.402373 57.402090 57.401009 57.390627 57.373129 57.386885 80.070161 80.069207 105.843243 5.705265150508D+02 PT1628.500S 2017-06-14T02:00:21.000+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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.271827 0.010533 0.016193 -0.464196 -0.130701 -0.427791 -0.381427 0.474888 -0.638065 -0.376360 -0.506610 -0.189625 -0.360852 0.232466 0.224891 0.224428 0.222830 0.217902 0.206816 0.223857 0.212093 0.249649 0.222438 0.248898 0.277239 0.236999 0.245335 0.00000 -9.93152 -9.92535 -9.92444 -9.92401 -9.91774 -9.91324 -9.90229 -9.90171 -0.95230 -0.86102 -0.79571 -0.74247 -0.72264 -0.69446 -0.64442 -0.59999 -0.57406 -0.56925 -0.54327 -0.50609 -0.46860 -0.44983 -0.43848 -0.42451 -0.41088 -0.40225 -0.39417 -0.38812 -0.36831 -0.35782 -0.35536 -0.34933 -0.34070 -0.33234 -0.31808 -0.30123 -0.29702 -0.28925 -0.25720 -0.23653 -0.22424 -0.19703 -0.17304 -0.06050 -0.05060 0.01067 0.06999 0.08328 0.08651 0.09633 0.10538 0.10875 0.11520 0.11608 0.13122 0.13299 0.14330 0.15554 0.15900 0.16841 0.17458 0.17924 0.18316 0.19169 0.19669 0.20674 0.20969 0.22387 0.22717 0.23568 0.25053 0.25864 0.26590 0.27205 0.28543 0.29009 0.30237 0.31642 0.32994 0.33829 0.34221 0.34673 0.34962 0.36016 0.36318 0.38876 0.38946 0.39313 0.40772 0.41099 0.42306 0.43252 0.44313 0.46227 0.47511 0.47742 0.52047 0.54184 0.55036 0.57060 0.57728 0.61199 0.62650 0.64285 0.64630 0.65556 0.68003 0.72219 0.74227 0.82631 0.83037 0.85933 0.87469 0.90050 0.90796 0.91210 0.91909 0.93900 0.95592 0.99681 0.99975 1.02498 1.05735 1.07215 1.10069 1.10863 1.11606 1.14729 1.14994 1.16940 1.20171 1.21197 1.24859 1.27158 1.30632 1.37299 1.42308 1.49568 1.52977 1.77554 22.34712 22.47834 22.52455 22.56897 22.58521 22.61518 22.64280 22.65010 22.66927 22.72867 31.49580 31.52461 41.54206 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77997 -14.03798 -13.99640 -9.95471 -9.93426 -9.93152 -9.92535 -9.92444 -9.92401 -9.91774 -9.91324 -9.90229 -9.90171 -0.95230 -0.86102 -0.79571 -0.74247 -0.72264 -0.69446 -0.64442 -0.59999 -0.57406 -0.56925 -0.54327 -0.50609 -0.46860 -0.44983 -0.43848 -0.42451 -0.41088 -0.40225 -0.39417 -0.38812 -0.36831 -0.35782 -0.35536 -0.34933 -0.34070 -0.33234 -0.31808 -0.30123 -0.29702 -0.28925 -0.25720 -0.23653 -0.22424 -0.19703 -0.17304 -0.06050 -0.05060 0.01067 0.06999 0.08328 0.08651 0.09633 0.10538 0.10875 0.11520 0.11608 0.13122 0.13299 0.14330 0.15554 0.15900 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13263 0.85904 0.96348 0.96491 0.89372 1.08953 1.34403 0.22322 0.33848 0.47175 1.15992 0.83020 0.88502 0.80493 0.72041 0.98307 1.13469 0.06907 0.11062 0.31855 1.15981 0.83029 0.89361 0.74740 0.94579 0.93441 1.02800 -0.08854 0.28650 0.26779 1.17430 0.81420 0.72667 0.62171 0.86865 0.89775 0.89369 0.09808 0.19185 0.15888 1.17443 0.81393 0.74122 0.64946 0.84784 0.76278 0.94316 0.02107 0.01806 0.17557 1.17429 0.81422 0.72390 0.62796 0.85879 0.87411 0.92879 0.07482 0.12338 0.20997 1.17436 0.81419 0.73636 0.61626 0.90674 0.86378 0.85453 0.16340 0.07397 0.16058 1.17438 0.81393 0.75760 0.40399 0.90685 0.82233 0.86365 -0.19500 0.06360 -0.08903 1.17428 0.81427 0.73962 0.68094 0.92103 0.80869 0.95396 0.19321 0.10200 0.22740 1.17441 0.81404 0.75641 0.54326 0.92360 0.81037 0.87141 0.03973 0.23447 0.20846 1.17441 0.81401 0.76198 0.55596 0.88979 0.81855 0.87489 0.16529 0.20185 0.21369 1.17440 0.81415 0.75707 0.50087 0.92703 0.81379 0.87089 0.05179 0.16352 0.10734 1.17444 0.81420 0.76865 0.50428 0.93498 0.80151 0.84123 0.13253 0.19829 0.17074 0.51271 0.26140 0.51203 0.26652 0.51306 0.26737 0.51330 0.26832 0.51200 0.27349 0.50919 0.28739 0.51329 0.26917 0.50855 0.28293 0.51080 0.23962 0.50965 0.27233 0.51510 0.24188 0.51487 0.21923 0.51383 0.25644 0.51631 0.24323 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.280779 -0.016481 -0.005057 -0.445779 -0.147512 -0.410229 -0.364165 0.477692 -0.615408 -0.376181 -0.470421 -0.180835 -0.340844 0.225885 0.221456 0.219569 0.218384 0.214505 0.203427 0.217543 0.208527 0.249579 0.218021 0.243016 0.265904 0.229727 0.240452 0.00000 -8.38935267e-01 -9.73187036e-01 4.24705011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1324 -2.4736 1.0795 3.4396 -67.9821 -77.4542 -79.2649 -5.6044 9.2963 0.1800 6.9183 -2.5538 -4.3645 -5.6044 9.2963 0.1800 15.3591 4.2082 7.8058 -9.2757 -2.3342 17.3373 2.3641 -4.9953 7.6917 -2.1426 -2636.5225 -617.4971 -350.0146 -42.9354 60.1493 -0.3225 -1.9077 22.9280 -12.2379 -602.1367 -585.6390 -154.5135 11.4399 5.4721 -16.8675 0 -573.3638395 4.99E-9 4.101E-6 5.1435602,-1.898679,-3.2448812,-4.1667635,6.9115578,0.1338143 C01 [X(C10H14N2O1)] -0.8389353 -0.973187 0.424705 @ -0.000008033 0.000001422 -0.000005488 0.000005018 -0.000006970 0.000010578 -0.000001637 0.000004925 -0.000000276 0.000000398 -0.000000683 -0.000000233 -0.000000736 -0.000001324 0.000003557 0.000003385 0.000004295 -0.000000683 -0.000002626 -0.000002468 -0.000005783 0.000011279 -0.000004768 0.000006902 -0.000003283 0.000002482 -0.000000118 -0.000004715 -0.000005330 -0.000002082 -0.000003772 0.000007679 -0.000004572 0.000005057 0.000004119 -0.000004871 -0.000000289 0.000002183 -0.000000618 0.000000963 -0.000000641 -0.000006853 0.000004234 0.000000586 -0.000002605 0.000000515 0.000002892 -0.000003785 0.000000100 0.000000006 -0.000002745 0.000001708 -0.000006148 -0.000002559 -0.000001019 0.000000919 0.000001705 0.000001323 -0.000003759 0.000001181 -0.000000948 -0.000003096 0.000005929 -0.000002861 -0.000004448 0.000006679 -0.000000665 -0.000005218 0.000004463 -0.000000279 -0.000001401 -0.000003221 -0.000004397 0.000007043 0.000008195 0.000001181 0.000002761 -0.000002093 0.000000102 0.000004943 -0.000000605 164.11979999999994 AuxInfo=1/0/N:9,12,6,10,4,13,7,11,8,5,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:27ONN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s4;s4;s2s6;s5;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000085906 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:9,12,6,10,4,13,7,11,8,5,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:27ONN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s4;s4;s2s6;s5;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29492.inp" -scrdir="/scratch/" chk=000085906-Freq.chk nprocshared=8 mem=31GB #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 000085906 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000123 0.000026 0.089459 0.025348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.439639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.2483447455 158 368 158 48 48 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 27 27 27 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 0 164.11979999999994 AuxInfo=1/0/N:9,12,6,10,4,13,7,11,8,5,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:27ONN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s4;s4;s2s6;s5;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.528784 0.000000 4.176436 5.693109 0.000000 2.469148 2.909214 4.521357 0.000000 1.483950 2.420783 3.832511 1.551431 0.000000 2.894678 2.469763 5.939290 1.546488 2.546272 0.000000 2.412364 1.495097 6.150289 2.543749 2.908792 1.542354 0.000000 2.407787 3.747410 2.457562 2.555283 1.514926 3.906858 4.294252 0.000000 2.352921 1.479984 6.318627 4.275846 3.655667 3.816492 2.479860 4.735428 0.000000 3.634733 4.832207 2.839279 3.517837 2.553334 4.869106 5.459630 1.415074 5.857187 0.000000 2.858070 4.356325 1.365418 3.287791 2.556432 4.632582 4.790934 1.420254 5.070601 2.425915 0.000000 4.760519 6.091238 2.445655 4.705001 3.840966 6.148580 6.712355 2.441507 6.994240 1.412621 2.768020 0.000000 4.933800 6.408274 1.367085 5.072846 4.297862 6.558030 6.958519 2.784098 7.149118 2.430036 2.334259 1.413474 0.000000 3.429093 3.870687 4.769153 1.106561 2.187993 2.198000 3.505990 2.839962 5.293061 3.399975 3.719354 4.531141 5.073038 0.000000 2.739035 3.406275 4.127673 1.107395 2.170091 2.190226 2.873690 2.733778 4.568100 3.865155 2.963075 4.828459 4.892182 1.783616 0.000000 2.111544 2.559710 4.613906 2.187908 1.110213 2.805775 3.253925 2.170345 3.835798 2.674811 3.451755 4.076033 4.828462 2.519102 3.089310 0.000000 3.859064 3.433164 6.553157 2.190102 3.505462 1.105954 2.181797 4.722847 4.645514 5.676704 5.305549 6.880464 7.215670 2.584683 2.483447 3.843105 0.000000 3.381980 2.728616 6.548025 2.184874 2.869855 1.106993 2.164659 4.288988 4.114343 5.011723 5.260917 6.372407 6.992804 2.484965 3.098513 2.682767 1.785996 0.000000 2.625050 2.164098 5.936455 2.855779 3.317657 2.201688 1.115140 4.468124 2.733339 5.774860 4.630390 6.894179 6.915679 3.890000 2.741554 3.947554 2.512857 3.099422 0.000000 3.372695 2.103097 7.248029 3.505486 3.902638 2.189341 1.106612 5.342080 2.716346 6.444593 5.886868 7.739113 8.040599 4.350277 3.892097 4.051458 2.555919 2.461324 1.804495 0.000000 2.613013 2.172224 6.163951 4.518354 4.036576 4.163625 2.742295 4.945967 1.112632 6.202629 4.973245 7.220980 7.160657 5.605706 4.539811 4.479178 4.845116 4.704252 2.522783 3.070812 0.000000 2.556394 2.108301 6.206659 4.799947 3.843870 4.575540 3.417002 4.710807 1.101043 5.689459 5.065674 6.751097 6.935473 5.754861 5.148104 3.894969 5.510127 4.762984 3.716434 3.723392 1.801571 0.000000 3.334984 2.100414 7.396982 4.934837 4.489847 4.156330 2.764065 5.701581 1.104594 6.772596 6.125183 7.973024 8.202324 5.907409 5.305502 4.519112 4.880667 4.298046 3.143698 2.536011 1.808205 1.795608 0.000000 3.984316 4.913984 3.935867 3.690263 2.772324 4.858021 5.571524 2.182010 6.033608 1.096644 3.428650 2.184191 3.431994 3.408263 4.300779 2.451157 5.698295 4.755345 6.079044 6.450888 6.552055 5.851266 6.834903 0.000000 2.607955 4.033542 2.092333 3.291606 2.775376 4.426219 4.329798 2.185730 4.574835 3.426506 1.095188 3.862608 3.309917 3.966357 2.736647 3.810323 5.020706 5.216782 3.950668 5.410504 4.270798 4.703426 5.628018 4.347764 0.000000 5.728875 6.986930 3.424288 5.577869 4.738610 6.991010 7.640432 3.443355 7.912839 2.189691 3.861987 1.094633 2.180288 5.262994 5.786404 4.795467 7.717444 7.099735 7.896451 8.633463 8.211377 7.611658 8.858339 2.535936 4.956109 0.000000 5.983662 7.474725 2.092243 6.123237 5.392818 7.623119 8.020831 3.879702 8.155091 3.434547 3.309043 2.189658 1.096194 6.078961 5.876422 5.913051 8.241468 8.072985 7.925744 9.109017 8.114410 7.902300 9.223345 4.356013 4.177894 2.528680 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:9,12,6,10,4,13,7,11,8,5,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:27ONN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s4;s4;s2s6;s5;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7921981 0.4323986 0.3986682 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= 5671 NPrTT= 28756 LenC2= 5313 LenP2D= 18227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.35D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.190154769561 -573.249050928795 -0.058896159234 -573.348873796980 -0.099822868185 -573.351401853897 -0.002528056917 -573.363238991519 -0.011837137622 -573.363737463236 -0.000498471717 -573.363765675573 -0.000028212337 -573.363770381000 -0.000004705427 -573.363824699621 -0.000054318621 -573.363824672509 0.000000027112 -573.363824885153 -0.000000212644 -573.363824942657 -0.000000057504 -573.363824947441 -0.000000004783 -573.363824947664 -0.000000000224 -573.363824947702 -0.000000000037 -573.363824947694 0.000000000008 -573.363824948 16 5.705265788371e+02 -2.905801900525e+03 9.766631519949e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 4160749568 MDV= 4081757956 LenX= 4081757956 LenY= 4081732551 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913380. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.33D+02 7.81D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 5.21D+01 1.63D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 1.88D-01 4.62D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 5.16D-05 6.30D-04. 45 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 7.86D-09 1.17D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 5.66D-13 7.64D-08. 1 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 3.05D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.321 0.285 98.676 -3.872 11.477 99.771 269.164 5.795 163.414 -4.119 43.492 196.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT825.200S 2017-06-14T02:02:28.000+02:00 -18.77996 -14.03798 -13.99640 -9.95471 -9.93426 -9.93152 -9.92535 -9.92443 -9.92401 -9.91774 -9.91324 -9.90229 -9.90171 -0.95230 -0.86102 -0.79571 -0.74247 -0.72264 -0.69445 -0.64442 -0.59999 -0.57406 -0.56925 -0.54327 -0.50609 -0.46860 -0.44983 -0.43847 -0.42451 -0.41088 -0.40225 -0.39417 -0.38812 -0.36831 -0.35783 -0.35536 -0.34933 -0.34070 -0.33234 -0.31808 -0.30123 -0.29702 -0.28925 -0.25719 -0.23653 -0.22424 -0.19703 -0.17304 -0.06049 -0.05059 0.01067 0.06999 0.08328 0.08651 0.09633 0.10538 0.10876 0.11520 0.11608 0.13122 0.13299 0.14330 0.15554 0.15901 0.16842 0.17458 0.17924 0.18316 0.19169 0.19670 0.20675 0.20970 0.22387 0.22717 0.23569 0.25053 0.25864 0.26592 0.27204 0.28544 0.29010 0.30239 0.31642 0.32994 0.33830 0.34221 0.34674 0.34962 0.36016 0.36320 0.38876 0.38946 0.39314 0.40771 0.41099 0.42308 0.43252 0.44311 0.46228 0.47512 0.47740 0.52048 0.54184 0.55035 0.57060 0.57726 0.61200 0.62650 0.64283 0.64631 0.65553 0.68003 0.72221 0.74225 0.82631 0.83037 0.85933 0.87470 0.90051 0.90796 0.91211 0.91910 0.93901 0.95592 0.99682 0.99976 1.02499 1.05736 1.07214 1.10069 1.10865 1.11608 1.14729 1.14995 1.16940 1.20171 1.21197 1.24859 1.27159 1.30632 1.37299 1.42310 1.49569 1.52977 1.77553 22.34712 22.47834 22.52455 22.56897 22.58521 22.61518 22.64279 22.65010 22.66927 22.72867 31.49580 31.52461 41.54206 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.280782 -0.016463 -0.005063 -0.445775 -0.147529 -0.410127 -0.364232 0.477679 -0.615387 -0.376181 -0.470367 -0.180850 -0.340836 0.225879 0.221450 0.219570 0.218367 0.214483 0.203437 0.217546 0.208510 0.249573 0.218017 0.243023 0.265884 0.229722 0.240454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.280782 -0.016463 -0.005063 0.001554 0.072041 0.022723 0.056751 0.477679 0.060713 -0.133158 -0.204483 0.048871 -0.100382 0.00000 8.15590719e-01 9.54449832e-01 5.05173222e-01 1.67321474e+02 2.85022112e-01 9.86759088e+01 -3.87172629e+00 1.14766232e+01 9.97713691e+01 -13.1788 -8.3046 -0.0005 0.0002 0.0004 1.8045 21.5840 80.4154 84.0448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1228 80.4021 84.0361 153.3149 208.4758 227.6118 264.4138 269.0308 283.8989 340.1295 396.2893 409.1676 447.5092 488.0190 524.4396 532.2913 608.6116 641.7701 722.2723 744.4568 792.6560 817.5357 835.8069 865.2387 901.7812 924.3603 927.8859 940.2390 950.4047 984.9593 1007.0324 1017.1048 1028.4229 1045.2753 1089.7082 1095.8045 1112.3500 1131.1882 1174.6309 1192.8384 1194.8432 1206.9393 1217.1541 1256.8153 1289.7935 1303.8099 1316.3531 1331.8349 1339.5835 1349.3984 1355.4281 1412.3426 1414.5464 1439.8349 1448.6680 1451.5893 1455.7706 1458.9080 1479.9792 1558.1828 1588.8605 2912.6327 2930.9003 2970.8256 2986.5687 2993.5743 3034.4617 3046.4542 3054.8756 3062.2484 3111.5392 3124.6795 3132.5542 3144.2393 3164.0937 3.9536 4.2301 3.6645 2.6855 1.8464 1.6336 3.2869 2.3204 2.9954 2.7605 3.2129 4.1066 2.7517 3.2784 4.1240 2.1155 6.9128 5.2397 1.9194 4.3287 2.4184 1.9789 2.5622 2.9245 1.9226 2.5535 1.3583 1.9030 2.1221 1.4081 3.5956 2.2554 3.0293 2.4614 1.7103 2.1613 1.5395 1.5840 1.5310 1.6517 1.7947 1.4404 1.6479 1.2321 1.9875 1.4096 2.5950 1.2706 1.3793 1.3717 1.5361 1.1728 2.0314 1.0707 1.0855 1.0868 1.3355 1.5895 1.0499 5.5905 5.9536 1.0661 1.0470 1.0835 1.0596 1.0628 1.0924 1.1010 1.0852 1.1035 1.1002 1.0877 1.0916 1.0920 1.0999 0.0010 0.0161 0.0152 0.0372 0.0473 0.0499 0.1354 0.0990 0.1422 0.1882 0.2973 0.4051 0.3247 0.4600 0.6683 0.3531 1.5086 1.2715 0.5899 1.4135 0.8953 0.7793 1.0546 1.2899 0.9212 1.2855 0.6890 0.9912 1.1294 0.8048 2.1484 1.3747 1.8877 1.5845 1.1966 1.5291 1.1223 1.1942 1.2446 1.3847 1.5096 1.2362 1.4384 1.1467 1.9481 1.4118 2.6493 1.3279 1.4583 1.4716 1.6628 1.3783 2.3949 1.3078 1.3423 1.3492 1.6676 1.9933 1.3549 7.9972 8.8553 5.3288 5.2993 5.6341 5.5682 5.6115 5.9264 6.0205 5.9668 6.0970 6.2760 6.2570 6.3109 6.3609 6.4876 1.8653 0.0666 1.8222 5.9179 1.4874 0.1318 2.0955 0.0977 0.7848 3.3256 3.1713 0.6583 2.7431 1.6864 2.3793 2.4400 1.2933 2.7632 37.6554 16.6120 18.3156 25.9144 2.8619 12.7495 2.8378 14.8238 0.7051 34.1291 16.5916 0.1895 6.6068 27.3720 0.2171 8.5732 6.6662 5.2393 3.2183 2.0220 1.8776 0.8846 3.5718 12.3211 0.0450 5.1036 2.0805 12.1091 2.7616 1.3237 0.2173 4.5245 0.1545 2.8056 26.0647 12.6541 1.3068 16.3672 19.5754 13.2740 12.8605 6.6312 0.6019 49.5365 97.7392 23.0466 29.5069 30.6295 32.1971 21.9852 32.4245 59.9277 18.2017 2.3459 25.8456 15.1141 27.4352 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.06 -0.01 0.03 0.05 -0.01 0.17 -0.10 0.02 -0.03 -0.12 0.00 0.05 -0.04 0.02 -0.04 -0.12 0.01 -0.05 -0.02 0.00 0.03 -0.02 -0.03 0.02 0.16 0.02 -0.17 0.11 -0.02 0.20 -0.12 0.02 -0.20 0.12 0.00 -0.02 0.02 0.03 0.00 -0.19 0.02 -0.10 -0.10 0.00 0.12 -0.06 0.03 -0.10 -0.17 0.02 0.04 -0.15 0.01 -0.13 0.01 0.01 -0.05 -0.02 -0.03 -0.06 0.19 -0.04 0.08 0.20 -0.03 0.03 0.16 0.03 -0.30 0.18 -0.03 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