Gaussian 09 GINC-KIMIK2102 CBGUSER 000144321 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.04382199999998 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)/CRV:10.2,11.2/rA:31P2P2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12130.inp" -scrdir="/scratch/" chk=000144321.chk nprocshared=8 mem=21GB #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 000144321 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 31 31 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 3 5 12 13 6 7 8 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.3607 1.7748 1.8833 1.7823 1.8317 1.0879 1.0889 1.5354 1.5354 1.5354 1.5356 1.5354 1.5354 1.0925 1.0986 1.0956 1.0967 1.0953 1.0965 1.0966 1.0961 1.0966 1.0933 1.0984 1.096 1.097 1.0956 1.0968 1.0968 1.0963 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 3 1 1 2 2 12 1 1 1 6 6 7 2 2 2 9 9 10 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 4 5 5 12 13 12 13 13 6 7 8 7 8 8 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 101.4535 109.9594 103.4791 113.7297 119.1258 115.9618 116.3806 117.3502 104.6549 108.9485 108.9409 109.5092 109.8083 109.8091 109.8042 108.9413 108.948 109.5103 109.8087 109.8014 109.8107 114.6087 109.1614 112.5365 105.0091 109.4449 105.406 111.6364 112.6164 110.6386 107.4879 107.2572 106.9287 111.6016 111.0077 111.6043 107.4783 107.4769 107.4557 114.3235 109.3457 112.5816 105.2008 109.0994 105.6804 111.7983 112.7085 110.5585 107.5162 107.1365 106.8287 111.7507 110.9209 111.7528 107.3517 107.5054 107.3262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 2 2 2 3 3 3 5 5 1 1 1 3 3 3 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 3 3 4 4 4 4 4 4 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 12 13 6 7 8 6 7 8 12 13 9 10 11 9 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -143.4773 28.6796 155.0797 -49.8366 69.94 -169.9536 0.0041 119.7808 -120.1128 153.7203 28.6561 -50.0494 69.7276 -170.1532 -0.0008 119.7762 -120.1046 64.9501 -177.6173 -60.9582 -54.2876 63.145 179.8042 -175.1183 -57.6857 58.9735 58.504 -62.5244 177.8731 177.7463 56.718 -62.8845 -61.42 177.5516 57.9491 60.1894 -179.937 -60.0902 -59.4002 60.4734 -179.6798 179.7667 -60.3597 59.4871 65.4058 -176.9706 -59.8257 -53.8363 63.7873 -179.0678 -174.6704 -57.0468 60.0981 58.8007 -62.4484 178.0704 178.0387 56.7896 -62.6916 -61.1328 177.6181 58.1369 60.3455 -179.9004 -60.1771 -59.2311 60.523 -179.7537 179.936 -60.3099 59.4134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 30670 LenC2= 6207 LenP2D= 19638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.03D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00284 0.00297 0.00298 0.00298 0.00305 0.00347 0.00410 0.03803 0.04468 0.04665 0.04797 0.05019 0.05135 0.05295 0.05375 0.05379 0.05399 0.05448 0.05473 0.05588 0.05594 0.05595 0.05599 0.05647 0.05669 0.06218 0.06366 0.07536 0.08601 0.09599 0.11481 0.14340 0.14746 0.15013 0.15768 0.15863 0.15971 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16041 0.16069 0.16099 0.16308 0.16515 0.18715 0.19516 0.21326 0.23200 0.23638 0.25740 0.27830 0.28642 0.28927 0.28948 0.29415 0.29827 0.30083 0.33852 0.33881 0.34019 0.34027 0.34036 0.34049 0.34055 0.34062 0.34083 0.34102 0.34113 0.34142 0.34169 0.34198 0.34214 0.34402 0.34545 0.35002 0.35282 0.35706 RFO step: Lambda=-1.13751053D-07. 1 2 3 0.00115437 0.00000115 0.00000000 0.00000051 0.00000008 0.00000008 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 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 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 4.48447 3.62949 3.72080 3.63165 3.72156 2.07024 2.07020 2.91553 2.92761 2.93497 2.91553 2.92734 2.93478 2.08966 2.09449 2.08954 2.09058 2.08777 2.09429 2.08977 2.09400 2.08979 2.08969 2.09461 2.08937 2.09066 2.08779 2.09422 2.08976 2.09402 2.08986 1.77874 1.83855 1.77563 1.83715 2.06002 1.97882 1.97814 2.05974 1.97510 2.00614 1.85469 1.83319 1.92292 1.92129 1.92236 2.00426 1.85470 1.83381 1.92395 1.92154 1.92232 1.95100 1.90608 1.95358 1.88128 1.89513 1.87383 1.94782 1.93505 1.91851 1.88619 1.88191 1.89261 1.94726 1.91459 1.94734 1.88372 1.88523 1.88342 1.95083 1.90712 1.95284 1.88115 1.89534 1.87361 1.94757 1.93520 1.91893 1.88560 1.88169 1.89310 1.94749 1.91463 1.94723 1.88386 1.88507 1.88327 -2.78287 0.28158 2.64995 -0.74137 1.39031 -2.85554 0.19052 2.32220 -1.92365 2.65270 0.28549 -0.74411 1.38770 -2.85790 0.18634 2.31814 -1.92746 1.00351 3.08372 -1.12692 -1.09088 0.98933 3.06188 3.06885 -1.13413 0.93842 0.92068 -1.18299 3.00783 3.10436 1.00069 -1.09167 -1.05600 3.12351 1.03116 1.12078 -3.07593 -0.98978 -1.04818 1.03830 3.12445 3.11121 -1.08550 1.00065 1.00185 3.08249 -1.12819 -1.09202 0.98861 3.06112 3.06692 -1.13563 0.93687 0.92282 -1.18004 3.00982 3.10483 1.00197 -1.09136 -1.05457 3.12576 1.03243 1.12308 -3.07329 -0.98736 -1.04414 1.04269 3.12861 3.11383 -1.08253 1.00339 0.00006 0.00002 0.00002 -0.00001 -0.00011 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00016 0.00009 0.00006 0.00060 0.00061 0.00060 0.00061 0.00062 0.00061 -0.00014 -0.00013 0.00062 0.00058 0.00056 0.00064 0.00060 0.00058 0.00014 0.00013 0.00014 0.00007 0.00006 0.00007 0.00012 0.00011 0.00012 -0.00016 -0.00016 -0.00016 -0.00011 -0.00011 -0.00011 -0.00014 -0.00015 -0.00015 -0.00017 -0.00017 -0.00017 -0.00019 -0.00019 -0.00019 -0.00013 -0.00013 -0.00013 -0.00019 -0.00016 -0.00018 -0.00011 -0.00008 -0.00010 -0.00010 -0.00008 -0.00010 -0.00007 -0.00009 -0.00008 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00009 -0.00009 -0.00009 -0.00021 -0.00021 -0.00021 -0.00018 -0.00019 -0.00018 0.00026 -0.00004 0.00006 -0.00018 -0.00054 -0.00002 0.00003 0.00002 -0.00010 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00007 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00006 -0.00001 -0.00004 -0.00002 -0.00016 0.00013 0.00048 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0.00065 0.00059 0.00064 0.00052 0.00046 0.00052 0.00010 -0.00007 0.00002 -0.00020 -0.00058 -0.00002 0.00005 0.00003 -0.00006 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 -0.00023 0.00015 0.00053 -0.00034 0.00027 -0.00010 0.00017 0.00008 -0.00033 0.00001 0.00023 -0.00003 -0.00003 -0.00008 -0.00010 -0.00009 -0.00025 0.00022 0.00003 0.00002 0.00008 -0.00011 0.00002 0.00001 0.00001 0.00003 0.00004 0.00003 -0.00005 -0.00008 -0.00001 0.00005 0.00006 -0.00007 0.00002 -0.00009 0.00004 0.00005 0.00007 -0.00008 0.00002 -0.00002 0.00019 -0.00017 0.00007 0.00000 -0.00008 -0.00006 0.00004 0.00006 0.00004 -0.00009 -0.00002 -0.00001 0.00000 0.00006 0.00007 -0.00048 0.00064 0.00030 -0.00102 -0.00088 -0.00090 -0.00113 -0.00099 -0.00101 -0.00126 -0.00102 0.00224 0.00203 0.00212 0.00230 0.00209 0.00217 0.00013 0.00009 0.00016 -0.00016 -0.00020 -0.00013 0.00003 -0.00001 0.00006 0.00018 0.00021 0.00022 0.00033 0.00036 0.00036 0.00015 0.00017 0.00018 0.00033 0.00035 0.00039 0.00038 0.00040 0.00044 0.00054 0.00056 0.00060 -0.00060 -0.00040 -0.00030 -0.00023 -0.00003 0.00007 -0.00036 -0.00016 -0.00007 0.00041 0.00041 0.00045 0.00015 0.00015 0.00019 0.00024 0.00025 0.00028 0.00048 0.00041 0.00047 0.00044 0.00037 0.00043 0.00034 0.00027 0.00033 4.48457 3.62942 3.72082 3.63145 3.72098 2.07022 2.07025 2.91556 2.92755 2.93497 2.91556 2.92736 2.93478 2.08964 2.09446 2.08949 2.09055 2.08775 2.09426 2.08976 2.09397 2.08978 2.08964 2.09457 2.08935 2.09063 2.08779 2.09417 2.08975 2.09399 2.08985 1.77851 1.83871 1.77616 1.83681 2.06029 1.97872 1.97830 2.05982 1.97478 2.00615 1.85492 1.83315 1.92289 1.92121 1.92226 2.00416 1.85445 1.83403 1.92398 1.92156 1.92240 1.95089 1.90610 1.95359 1.88129 1.89516 1.87387 1.94785 1.93500 1.91844 1.88618 1.88196 1.89267 1.94719 1.91461 1.94724 1.88376 1.88528 1.88349 1.95075 1.90715 1.95282 1.88134 1.89517 1.87369 1.94757 1.93512 1.91887 1.88564 1.88175 1.89314 1.94740 1.91461 1.94721 1.88386 1.88513 1.88334 -2.78335 0.28222 2.65025 -0.74239 1.38943 -2.85644 0.18939 2.32121 -1.92466 2.65144 0.28447 -0.74186 1.38973 -2.85579 0.18864 2.32023 -1.92528 1.00364 3.08381 -1.12676 -1.09104 0.98913 3.06175 3.06888 -1.13413 0.93848 0.92087 -1.18278 3.00805 3.10469 1.00104 -1.09131 -1.05585 3.12369 1.03134 1.12111 -3.07558 -0.98939 -1.04780 1.03869 3.12488 3.11175 -1.08495 1.00124 1.00126 3.08209 -1.12850 -1.09224 0.98859 3.06119 3.06656 -1.13580 0.93680 0.92323 -1.17963 3.01027 3.10498 1.00212 -1.09117 -1.05432 3.12600 1.03271 1.12355 -3.07288 -0.98689 -1.04370 1.04306 3.12904 3.11417 -1.08226 1.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000016 0.003930 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.273284e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 3 5 12 13 6 7 8 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.3731 1.9206 1.969 1.9218 1.9694 1.0955 1.0955 1.5428 1.5492 1.5531 1.5428 1.5491 1.553 1.1058 1.1084 1.1057 1.1063 1.1048 1.1083 1.1059 1.1081 1.1059 1.1058 1.1084 1.1056 1.1063 1.1048 1.1082 1.1059 1.1081 1.1059 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 3 1 3 1 1 2 2 12 1 1 1 6 6 7 2 2 2 9 9 10 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 4 5 5 12 13 12 13 13 6 7 8 7 8 8 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 101.914 105.3413 101.736 105.261 118.0307 113.378 113.3388 118.0143 113.165 114.9432 106.2656 105.0338 110.1754 110.082 110.1429 114.8355 106.2663 105.0695 110.2343 110.0961 110.1406 111.7843 109.2102 111.9318 107.7892 108.583 107.3624 111.6018 110.8704 109.9228 108.0706 107.8254 108.4385 111.5696 109.6981 111.5741 107.9291 108.0159 107.912 111.7743 109.2702 111.8896 107.7822 108.595 107.3502 111.5875 110.879 109.9467 108.0367 107.813 108.4664 111.5831 109.7004 111.568 107.937 108.0064 107.9036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 4 2 2 2 3 3 3 5 5 1 1 1 3 3 3 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 3 3 4 4 4 4 4 4 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 12 13 6 7 8 6 7 8 12 13 9 10 11 9 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -159.4469 16.1335 151.8311 -42.4775 79.6589 -163.6104 10.9159 133.0523 -110.217 151.9886 16.3574 -42.6342 79.5092 -163.7458 10.6765 132.8199 -110.4352 57.4969 176.6841 -64.5678 -62.5027 56.6845 175.4326 175.832 -64.9808 53.7673 52.7512 -67.7806 172.3362 177.8669 57.3351 -62.5481 -60.5041 178.9641 59.081 64.2159 -176.2379 -56.7103 -60.0562 59.49 179.0176 178.2592 -62.1946 57.333 57.4019 176.6134 -64.6407 -62.5681 56.6435 175.3894 175.7215 -65.067 53.6789 52.8738 -67.6112 172.4499 177.8936 57.4087 -62.5303 -60.4223 179.0927 59.1538 64.3476 -176.0863 -56.5715 -59.8246 59.7415 179.2563 178.4092 -62.0247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 170.04382199999998 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)/CRV:10.2,11.2/rA:31P2P2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360718 0.000000 1.774755 1.782278 0.000000 1.883299 3.299316 2.996406 0.000000 3.308188 1.831734 3.026436 4.675506 0.000000 2.789655 3.354720 2.995485 1.535395 5.080758 0.000000 2.789542 3.644500 4.027853 1.535418 4.765936 2.512512 0.000000 2.799235 4.716943 4.038704 1.535420 5.972266 2.512527 2.512470 0.000000 3.375589 2.745788 3.052676 5.123335 1.535591 5.665189 5.519103 6.163128 0.000000 3.656001 2.745722 4.051110 4.774615 1.535360 5.490524 4.426378 6.006376 2.512631 0.000000 4.721395 2.755241 4.061994 5.947391 1.535417 6.084031 5.971209 7.332535 2.512566 2.512520 0.000000 2.492529 2.466379 1.087877 3.125779 3.963476 2.625225 4.323538 4.059431 4.073837 5.017143 4.808425 0.000000 2.455067 2.478980 1.088868 3.951227 3.165341 4.022446 5.010030 4.810951 2.698632 4.361184 4.094979 1.722930 0.000000 3.070971 2.791890 2.903060 2.224388 4.584307 1.092469 2.775165 3.497983 5.390687 5.074514 5.382129 2.565574 3.964123 0.000000 3.772452 4.344204 4.091169 2.161428 6.064047 1.098633 2.765482 2.720229 6.727338 6.349085 7.022436 3.645083 5.108562 1.738429 0.000000 3.005906 3.696866 2.823311 2.201628 5.426497 1.095578 3.487543 2.780755 5.783149 6.061461 6.400992 2.146583 3.692190 1.786244 1.745508 0.000000 2.970358 4.107496 4.500122 2.191358 4.860529 3.481527 1.096711 2.787245 5.486239 4.247147 6.170921 4.982718 5.359588 3.794862 3.779869 4.354634 0.000000 3.021232 3.093744 3.938840 2.202445 4.168630 2.764286 1.095334 3.487498 5.175638 3.809189 5.203943 4.289736 4.939500 2.577616 3.117726 3.789644 1.767627 0.000000 3.781047 4.575771 4.922397 2.178669 5.791576 2.784382 1.096483 2.744163 6.600806 5.423555 6.915231 5.046226 5.942516 3.119003 2.585410 3.793916 1.765937 1.761096 0.000000 2.997719 4.986955 3.925975 2.190863 6.278686 2.770524 3.481487 1.096627 6.269772 6.532877 7.617894 3.793443 4.545647 3.811481 3.071157 2.588182 3.797690 4.354782 3.762401 0.000000 3.790908 5.472077 4.921915 2.183031 6.829220 2.770001 2.768999 1.096100 7.154287 6.795343 8.128662 4.803518 5.764476 3.768945 2.520334 3.128308 3.148127 3.774262 2.546343 1.768067 0.000000 2.996853 5.127700 4.528929 2.190901 6.101831 3.481544 2.771180 1.096633 6.176471 5.936657 7.554275 4.763681 5.189725 4.371554 3.737698 3.796806 2.595780 3.798982 3.090273 1.768482 1.767816 0.000000 2.821335 3.035863 2.968823 4.657207 2.221800 5.428949 5.128394 5.496049 1.093312 2.768006 3.496545 4.035076 2.646675 5.361938 6.475008 5.532525 4.964584 4.990986 6.220478 5.583243 6.534043 5.378464 0.000000 4.371868 3.725878 4.148304 6.116834 2.163797 6.729695 6.387597 7.121099 1.098401 2.773701 2.717845 5.159352 3.720932 6.433116 7.778531 6.877299 6.238563 6.007566 7.474652 7.255904 8.119549 7.033932 1.741141 0.000000 3.696744 2.961582 2.866818 5.446075 2.202650 5.761214 6.070394 6.453360 1.095960 3.488266 2.790497 3.735435 2.206140 5.474264 6.853007 5.689821 6.178457 5.752365 7.121934 6.393593 7.450496 6.590967 1.783423 1.748806 0.000000 4.115867 2.941032 4.512846 4.843648 2.193549 5.436490 4.220091 6.172118 3.483246 1.097009 2.787534 5.350485 5.009435 4.897813 6.171577 6.149684 4.134850 3.409445 5.093212 6.816364 6.822321 6.179887 3.790430 3.786860 4.357332 0.000000 3.110668 2.986853 3.963957 4.205029 2.203693 5.182616 3.841024 5.266444 2.766406 1.095552 3.488427 4.957093 4.327116 4.976131 6.011735 5.772531 3.462045 3.456592 4.866756 5.836536 6.078635 5.053474 2.571574 3.129659 3.787735 1.768363 0.000000 4.590406 3.733490 4.952930 5.810789 2.177822 6.576658 5.431967 6.969398 2.781804 1.096770 2.744628 5.957174 5.095105 6.164736 7.440914 7.118274 5.133304 4.837205 6.416629 7.479797 7.783458 6.801705 3.107953 2.591560 3.796878 1.765037 1.760362 0.000000 4.992548 2.966363 3.952758 6.253390 2.192870 6.188115 6.498852 7.615101 2.771477 3.482822 1.096828 4.548257 3.827171 5.465946 7.154284 6.337939 6.814625 5.779139 7.425754 7.762813 8.422866 7.938988 3.814085 3.064372 2.599699 3.800288 4.357606 3.762499 0.000000 5.480871 3.743014 4.953773 6.817613 2.182062 7.085764 6.769981 8.149252 2.769140 2.767446 1.096266 5.772710 4.852888 6.426849 8.031897 7.409366 6.833474 6.019376 7.739646 8.447619 8.982495 8.262718 3.765338 2.516970 3.142416 3.145057 3.773578 2.544846 1.766929 0.000000 5.129132 2.964939 4.539660 6.054849 2.193014 6.074533 5.879752 7.525485 3.483080 2.773064 1.096982 5.168099 4.785903 5.246478 6.904769 6.516760 6.159629 4.974171 6.720040 7.913157 8.209816 7.808570 4.371158 3.737496 3.805672 2.597808 3.801470 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12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74250 1.22686 0.95970 1.02296 0.97844 0.95616 1.82629 1.83082 1.83227 0.16713 0.16615 0.16587 0.50891 0.55995 0.57459 0.26565 0.30306 0.52147 0.74249 1.22688 0.95938 1.02314 0.97614 0.94600 1.82680 1.83114 1.83233 0.16691 0.16598 0.16587 0.51601 0.56600 0.57521 0.24143 0.30510 0.53379 1.17405 0.81420 0.70879 0.87444 0.92643 0.94304 0.93083 0.29295 0.16759 0.29551 1.17436 0.81411 0.70758 0.62886 0.85197 0.86627 0.86346 0.09462 0.08451 0.06982 1.17432 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-1.1892 5.3650 -0.9772 -0.2188 6.8376 -0.7637 -0.0030 7.5782 -0.5817 0.7920 -2659.6545 -613.0259 -545.3803 -0.0870 -33.8161 -0.2240 1.1708 -19.3788 1.5674 -551.1500 -541.0544 -189.0374 0.5461 -3.9370 0.5083 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 0 170.04382199999998 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)/CRV:10.2,11.2/rA:31P2P2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373077 0.000000 1.920644 1.921788 0.000000 1.968964 3.381942 3.093011 0.000000 3.378028 1.969365 3.092580 4.949684 0.000000 2.969735 3.496586 3.175222 1.542830 5.379008 0.000000 2.825893 3.838200 4.228183 1.549224 5.235210 2.535576 0.000000 2.806322 4.744842 3.986846 1.553119 6.139519 2.537329 2.543509 0.000000 3.490360 2.968346 3.170235 5.374567 1.542834 5.970403 5.907950 6.259620 0.000000 3.831501 2.826140 4.226064 5.232435 1.549080 5.909205 5.078040 6.429184 2.536372 0.000000 4.742690 2.807239 3.989512 6.142613 1.553016 6.268478 6.434739 7.424273 2.537467 2.543271 0.000000 2.620433 2.561559 1.095522 3.123010 4.031968 2.717214 4.415427 3.934771 4.211606 5.176814 4.717945 0.000000 2.561009 2.621277 1.095502 4.031867 3.122354 4.216343 5.178343 4.713890 2.711788 4.413245 3.936719 1.828803 0.000000 3.165403 2.884214 3.059013 2.206673 4.844028 1.105802 2.824526 3.514622 5.665247 5.397756 5.543114 2.652609 4.144343 0.000000 3.938227 4.492466 4.281822 2.175795 6.387748 1.108358 2.738744 2.808806 7.042032 6.796428 7.250128 3.763015 5.314737 1.788897 0.000000 3.229458 3.821206 2.962366 2.208471 5.649916 1.105738 3.512998 2.758050 6.041611 6.414652 6.471182 2.215893 3.873429 1.795763 1.783973 0.000000 2.926973 4.255431 4.649048 2.210410 5.298194 3.510765 1.106288 2.813186 5.828996 4.915119 6.635329 5.034834 5.462452 3.832146 3.773358 4.383320 0.000000 3.063360 3.331529 4.201468 2.200047 4.726557 2.770270 1.104802 3.512913 5.652863 4.489321 5.776957 4.435269 5.186447 2.605715 3.055819 3.815358 1.789610 0.000000 3.834596 4.806125 5.125661 2.190527 6.301218 2.799672 1.108250 2.776767 7.004399 6.126090 7.437700 5.140718 6.111867 3.211690 2.541750 3.794460 1.789613 1.795362 0.000000 3.012501 4.944295 3.767612 2.213128 6.310641 2.804793 3.518409 1.105859 6.244879 6.828662 7.536300 3.580639 4.344446 3.809245 3.203853 2.569326 3.826217 4.379332 3.805395 0.000000 3.821531 5.551210 4.908957 2.190944 7.072669 2.772521 2.800071 1.108096 7.304195 7.299836 8.305471 4.703149 5.704275 3.810976 2.586981 3.064659 3.185119 3.806371 2.574658 1.790323 0.000000 2.937708 5.134763 4.458839 2.213192 6.248076 3.512096 2.788306 1.105868 6.233808 6.360434 7.655476 4.636653 5.051999 4.383867 3.812270 3.796160 2.603535 3.815854 3.108384 1.789505 1.790136 0.000000 2.874682 3.162391 3.049180 4.834939 2.206561 5.659619 5.392620 5.529345 1.105814 2.825958 3.514568 4.134356 2.642629 5.545958 6.705482 5.744943 5.183873 5.322059 6.485956 5.527166 6.604699 5.369532 0.000000 4.484679 3.937904 4.276935 6.382157 2.176623 7.041970 6.794126 7.238952 1.108421 2.740453 2.810671 5.310393 3.757159 6.711832 8.100184 7.145126 6.608055 6.501616 7.900590 7.252413 8.290724 7.115911 1.788877 0.000000 3.818187 3.227501 2.958943 5.647612 2.207877 6.043418 6.415060 6.464814 1.105646 3.513112 2.756902 3.869733 2.212261 5.752160 7.147022 5.921216 6.464992 6.205460 7.476451 6.271259 7.511457 6.557726 1.795833 1.783810 0.000000 4.251052 2.928048 4.648905 5.298826 2.210133 5.832921 4.918783 6.634131 3.511270 1.106327 2.812090 5.463069 5.034248 5.190424 6.613985 6.466826 4.863822 4.136767 5.876716 7.142094 7.387928 6.653827 3.833386 3.774966 4.382833 0.000000 3.322145 3.061917 4.196653 4.718979 2.200034 5.648487 4.483927 5.767097 2.772018 1.104809 3.512782 5.181493 4.431459 5.321152 6.497201 6.200383 4.128592 4.070688 5.543553 6.236716 6.645057 5.551522 2.608394 3.058225 3.816725 1.789263 0.000000 4.798335 3.835143 5.123368 6.297241 2.190683 7.005554 6.124630 7.429946 2.800865 1.108216 2.777484 6.110509 5.138112 6.491815 7.902668 7.476075 5.870750 5.548194 7.168691 7.801249 8.327773 7.282775 3.213573 2.544128 3.795086 1.789476 1.795655 0.000000 4.945010 3.015039 3.773019 6.316948 2.213202 6.257687 6.837146 7.539314 2.803321 3.518309 1.105852 4.351714 3.584710 5.545276 7.267749 6.281505 7.146084 6.249021 7.812027 7.502779 8.422629 7.872773 3.807682 3.203140 2.566252 3.826003 4.379370 3.805455 0.000000 5.548048 3.822274 4.911667 7.074118 2.190891 7.311975 7.303114 8.303519 2.774809 2.798464 1.108108 5.708556 4.705755 6.617514 8.300465 7.517445 7.386409 6.652991 8.333106 8.417899 9.222500 8.435940 3.813107 2.591261 3.066596 3.181667 3.805778 2.573854 1.790417 0.000000 5.132155 2.937307 4.460740 6.251579 2.213052 6.242470 6.366912 7.656635 3.512201 2.789241 1.105905 5.055319 4.637769 5.382257 7.127896 6.563307 6.656075 5.561742 7.292207 7.870996 8.439458 7.957025 4.383631 3.815107 3.794232 2.603491 3.816013 3.111247 1.789421 1.790080 0.000000 1.6012521 0.4391786 0.4356481 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 6555 NPrTT= 30670 LenC2= 6161 LenP2D= 19280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.41D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1036.30173847412 -1036.41391862174 -0.112180147614 -1036.71768022435 -0.303761602611 -1036.71759388307 0.000086341276 -1036.72226892046 -0.004675037388 -1036.72263234182 -0.000363421360 -1036.72268132724 -0.000048985420 -1036.72268478125 -0.000003454013 -1036.72269588912 -0.000011107868 -1036.72269642443 -0.000000535314 -1036.72269637522 0.000000049212 -1036.72269644513 -0.000000069906 -1036.72269644818 -0.000000003050 -1036.72269644882 -0.000000000638 -1036.72269644883 -0.000000000012 -1036.72269644884 -0.000000000008 -1036.72269645 16 1.033594702440e+03 -4.223062983487e+03 1.263311305967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18724076e-02 -2.36945773e-01 -6.38300127e-03 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 15 15 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000705150 0.044593400 0.048706340 0.020971438 0.042902940 -0.059166616 -0.005649906 -0.082452756 -0.000897070 0.005792127 -0.004566286 -0.023854062 -0.018055605 -0.004518862 0.032387493 0.018060677 0.002363984 -0.007100193 -0.000771659 0.004885600 0.000605399 -0.001252461 -0.003184374 0.006092224 -0.018754577 0.001870407 0.008441521 -0.000490366 0.006078213 0.000437034 -0.000511887 -0.002473504 -0.006149556 0.002152942 0.000042960 -0.010176149 -0.001596304 -0.002250422 0.010692883 -0.009817859 0.001154104 -0.000681597 0.007308506 0.002812059 -0.002483399 -0.000752797 -0.006581347 0.001882384 -0.001223371 0.003175523 0.005787883 -0.005740949 -0.002442164 -0.002571966 0.008020118 0.000876035 -0.002229919 0.000950182 -0.006176210 0.001632160 0.004424577 0.002802504 -0.004875012 -0.001169530 0.003179229 0.005378090 0.009267142 0.001333389 0.000992129 -0.007272780 0.002186146 0.002650570 0.000708200 -0.006273405 -0.002257124 0.001555967 0.002908356 -0.005596083 0.005701937 -0.002633505 0.002335741 -0.007926678 0.000656072 0.001901258 -0.000579558 -0.005987516 -0.001773798 -0.004386441 0.002604268 0.004825342 0.001744066 0.003115163 -0.004935908 0.082452756 0.015088149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.75616055060 -1036.75618870450 -0.000028153896 -1036.75618732765 0.000001376841 -1036.75618913973 -0.000001812079 -1036.75618918599 -0.000000046257 -1036.75618919201 -0.000000006018 -1036.75618919224 -0.000000000227 -1036.75618919228 -0.000000000041 -1036.75618919 8 1.032587499652e+03 -4.170293219618e+03 1.237528433138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.333673 -76.333660 -9.922632 -9.922601 -9.901803 -9.885683 -9.885640 -9.883871 -9.883808 -9.881484 -9.881419 -6.310535 -6.310516 -4.529085 -4.529005 -4.525076 -4.525058 -4.522762 -4.522761 -0.737585 -0.730085 -0.676054 -0.616083 -0.615168 -0.613857 -0.613506 -0.525807 -0.523978 -0.466584 -0.445357 -0.405010 -0.404748 -0.387025 -0.385049 -0.383736 -0.382481 -0.360330 -0.342228 -0.339761 -0.339390 -0.331372 -0.317061 -0.316981 -0.301466 -0.290734 -0.289913 -0.289020 -0.282269 -0.251618 -0.224142 -0.214412 -0.199015 -0.044135 0.011634 0.015156 0.045085 0.045757 0.088440 0.099322 0.115065 0.118952 0.121013 0.122271 0.126520 0.127602 0.144749 0.155390 0.156246 0.165403 0.166222 0.174240 0.176477 0.177380 0.183334 0.184706 0.196579 0.197251 0.210472 0.212557 0.214512 0.217390 0.239149 0.246054 0.248794 0.274932 0.276500 0.287333 0.293255 0.294363 0.299214 0.307225 0.316074 0.320674 0.355884 0.362580 0.363580 0.370720 0.386216 0.386815 0.395980 0.405860 0.408152 0.420872 0.441377 0.459870 0.463983 0.491748 0.506363 0.517513 0.520152 0.531179 0.568514 0.587244 0.606813 0.645724 0.689479 0.694282 0.756726 0.848370 0.874097 0.882194 0.940981 0.952337 0.962597 0.964430 0.987426 0.990658 1.053153 1.066707 1.069887 1.080005 1.094136 1.108035 1.112404 1.130368 1.143569 1.144246 1.153842 1.167747 1.207699 1.233725 1.241527 1.244688 1.267566 1.272085 1.287534 1.360918 4.657213 4.725636 4.741712 4.776558 4.868415 4.906098 6.398310 6.445899 22.500287 22.504858 22.554110 22.630716 22.636083 22.644739 22.652803 22.660817 22.666975 166.775611 166.836526 106.130487 106.130491 15.961769 15.961792 15.955712 15.956952 15.956958 15.956729 15.956721 15.956963 15.956965 15.598203 15.598103 14.658926 14.660726 14.669155 14.669386 14.671250 14.671168 1.345396 1.339368 1.494228 1.338166 1.351089 1.342564 1.342160 1.476658 1.583208 1.419307 1.476031 1.074250 0.979192 0.964368 0.976465 0.985194 0.994026 1.129760 0.990573 1.013583 1.003195 1.062324 1.057731 1.056768 1.353185 1.236335 1.233089 1.240128 1.383649 1.415398 1.475931 1.518327 1.563647 1.766244 1.527463 1.463785 1.843180 1.598086 1.091839 1.151076 1.058891 1.070051 1.072520 1.112747 1.116796 1.100901 1.036760 0.782635 1.007169 0.899731 0.820957 1.142137 1.010102 1.158197 1.247136 1.258403 1.053798 1.360809 1.346026 1.582413 1.324940 1.283100 1.518171 1.525559 1.453449 1.294554 1.111334 1.279189 1.335344 1.194342 1.243012 1.191177 1.586989 1.547491 1.664951 2.194852 1.468861 2.289813 1.127123 1.055590 2.030493 2.164636 2.401059 2.006828 2.196525 2.306444 2.196480 2.283238 2.360132 2.257087 2.003664 2.094946 2.195075 2.291232 2.270490 2.255892 1.904655 2.390611 2.595389 2.554970 3.147043 3.139633 3.090397 3.053241 3.155209 3.096775 2.891315 3.072217 2.718392 2.668516 2.821111 2.631496 2.652700 2.617323 2.621987 2.703388 2.615123 2.627920 2.619149 2.636137 2.749509 2.717954 2.842039 2.873807 2.657926 2.613408 2.764988 2.725511 11.468898 11.486398 11.464642 11.506208 11.476903 11.510028 25.451735 25.516538 57.414908 57.414006 57.396090 57.398001 57.396789 57.397363 57.393075 57.373616 57.373220 431.450659 431.517476 1.032587499652D+03 PT1187.600S 2017-07-19T03:40:20.000+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 P P C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.391204 0.399386 -1.127825 -0.155568 -0.180373 -0.681045 -0.666700 -0.674274 -0.677733 -0.665429 -0.671624 0.320186 0.320856 0.261256 0.219080 0.207463 0.219732 0.248430 0.209617 0.219866 0.218776 0.228236 0.257132 0.219097 0.208726 0.222300 0.247408 0.211148 0.220360 0.220011 0.230302 0.00000 -9.88568 -9.88564 -9.88387 -9.88381 -9.88148 -9.88142 -6.31054 -6.31052 -4.52909 -4.52900 -4.52508 -4.52506 -4.52276 -4.52276 -0.73758 -0.73008 -0.67605 -0.61608 -0.61517 -0.61386 -0.61351 -0.52581 -0.52398 -0.46658 -0.44536 -0.40501 -0.40475 -0.38702 -0.38505 -0.38374 -0.38248 -0.36033 -0.34223 -0.33976 -0.33939 -0.33137 -0.31706 -0.31698 -0.30147 -0.29073 -0.28991 -0.28902 -0.28227 -0.25162 -0.22414 -0.21441 -0.19902 -0.04413 0.01163 0.01516 0.04508 0.04576 0.08844 0.09932 0.11507 0.11895 0.12101 0.12227 0.12652 0.12760 0.14475 0.15539 0.15625 0.16540 0.16622 0.17424 0.17648 0.17738 0.18333 0.18471 0.19658 0.19725 0.21047 0.21256 0.21451 0.21739 0.23915 0.24605 0.24879 0.27493 0.27650 0.28733 0.29326 0.29436 0.29921 0.30722 0.31607 0.32067 0.35588 0.36258 0.36358 0.37072 0.38622 0.38682 0.39598 0.40586 0.40815 0.42087 0.44138 0.45987 0.46398 0.49175 0.50636 0.51751 0.52015 0.53118 0.56851 0.58724 0.60681 0.64572 0.68948 0.69428 0.75673 0.84837 0.87410 0.88219 0.94098 0.95234 0.96260 0.96443 0.98743 0.99066 1.05315 1.06671 1.06989 1.08001 1.09414 1.10804 1.11240 1.13037 1.14357 1.14425 1.15384 1.16775 1.20770 1.23372 1.24153 1.24469 1.26757 1.27208 1.28753 1.36092 4.65721 4.72564 4.74171 4.77656 4.86841 4.90610 6.39831 6.44590 22.50029 22.50486 22.55411 22.63072 22.63608 22.64474 22.65280 22.66082 22.66697 166.77561 166.83653 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.33367 -76.33366 -9.92263 -9.92260 -9.90180 -9.88568 -9.88564 -9.88387 -9.88381 -9.88148 -9.88142 -6.31054 -6.31052 -4.52909 -4.52900 -4.52508 -4.52506 -4.52276 -4.52276 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74259 1.22674 0.96138 1.02205 0.99047 0.96914 1.82525 1.82867 1.83089 0.16760 0.16692 0.16636 0.49185 0.53130 0.55364 0.28281 0.35220 0.56218 0.74259 1.22674 0.96139 1.02205 0.99053 0.96967 1.82523 1.82873 1.83083 0.16761 0.16690 0.16638 0.49157 0.53220 0.55258 0.28217 0.35155 0.56336 1.17429 0.81430 0.70401 0.86958 0.89306 0.88443 0.89090 0.28178 0.18234 0.29362 1.17447 0.81412 0.70787 0.63865 0.82156 0.85764 0.85079 0.13010 0.05776 0.07455 1.17447 0.81412 0.70788 0.63839 0.82156 0.85815 0.85022 0.12991 0.05704 0.07558 1.17427 0.81428 0.72431 0.69471 0.92042 0.90593 0.87241 0.21876 0.19043 0.14551 1.17429 0.81429 0.72463 0.68638 0.92115 0.85226 0.92048 0.22956 0.11478 0.22169 1.17429 0.81427 0.72529 0.68640 0.87502 0.91732 0.89933 0.16388 0.22145 0.18827 1.17427 0.81428 0.72430 0.69485 0.92062 0.90380 0.87440 0.21920 0.18693 0.14863 1.17429 0.81429 0.72462 0.68638 0.92126 0.85339 0.91930 0.22978 0.11655 0.21972 1.17429 0.81427 0.72529 0.68645 0.87490 0.91809 0.89870 0.16348 0.22262 0.18749 0.50622 0.20209 0.50625 0.20200 0.50919 0.24695 0.50861 0.27869 0.51155 0.28128 0.50991 0.27073 0.50875 0.25487 0.50953 0.28305 0.51019 0.26786 0.50888 0.27733 0.50961 0.26511 0.50920 0.24660 0.50858 0.27858 0.51160 0.28129 0.50990 0.27082 0.50873 0.25468 0.50954 0.28300 0.51019 0.26792 0.50887 0.27736 0.50961 0.26518 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 P P C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.327980 0.327941 -0.988324 -0.127513 -0.127309 -0.661025 -0.659503 -0.665517 -0.661272 -0.659567 -0.665587 0.291686 0.291751 0.243859 0.212706 0.207166 0.219355 0.236386 0.207419 0.221948 0.213790 0.225282 0.244191 0.212838 0.207115 0.219276 0.236593 0.207457 0.221890 0.213770 0.225215 0.00000 2.13890005e-03 -1.70818963e-01 -2.08022873e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0054 -0.4342 -0.0053 0.4342 -79.3972 -85.3204 -90.1966 0.0394 -1.8313 0.0873 5.5742 -0.3490 -5.2252 0.0394 -1.8313 0.0873 0.3267 -9.4750 2.5087 0.0415 2.2072 0.7646 0.1948 1.1240 0.5469 1.6336 -2910.5492 -609.7186 -578.8263 -0.7359 -19.2382 -1.5230 -0.4929 13.3464 -0.0722 -598.6799 -590.4502 -192.9958 -0.1886 6.4868 -0.4413 0 -1036.7561892 9.538E-9 2.423E-5 4.1442548,-0.2594746,-3.8847802,0.029299,-1.3615214,0.0648968 C01 [X(C9H20P2)] 0.0021389 -0.170819 -0.0020802 @ 0.000044146 -0.000024514 0.000067544 -0.000085779 0.000041594 0.000074891 0.000006611 0.000016161 -0.000062527 0.000002816 0.000069344 -0.000024872 0.000014428 -0.000009645 -0.000074109 -0.000002736 -0.000041381 -0.000011469 0.000022778 -0.000009052 0.000000761 0.000036034 -0.000002575 -0.000004500 0.000006535 -0.000005599 0.000032380 0.000001267 0.000023250 -0.000008847 -0.000039935 -0.000001524 -0.000004863 -0.000031345 -0.000022378 0.000009964 -0.000004366 0.000005323 0.000025232 0.000004405 0.000006374 0.000006738 -0.000020520 -0.000003982 -0.000009840 -0.000006758 0.000024404 -0.000006699 0.000000851 -0.000006744 -0.000023474 -0.000004144 -0.000007896 0.000007260 -0.000013026 -0.000015105 -0.000005102 -0.000004160 0.000005575 -0.000023505 -0.000009541 -0.000000329 -0.000008836 -0.000005193 0.000001358 -0.000018816 0.000002361 -0.000013394 -0.000016809 0.000020756 -0.000004265 -0.000000825 0.000022417 0.000010316 0.000008709 0.000000847 -0.000008825 0.000016389 0.000004444 -0.000008133 -0.000003548 0.000021429 -0.000020323 0.000002601 0.000000686 0.000004994 0.000025857 0.000013356 -0.000000784 0.000011075 0.000001337 -0.000002245 0.000019239 170.04382199999998 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)/CRV:10.2,11.2/rA:31P2P2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000144321 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H20P2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.04382199999998 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)/CRV:10.2,11.2/rA:31P2P2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29468.inp" -scrdir="/scratch/" chk=000144321-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 000144321 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 31 31 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000038 0.028699 0.012333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.968566e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.4211048034 166 368 166 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.04382199999998 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)/CRV:10.2,11.2/rA:31P2P2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373077 0.000000 1.920643 1.921787 0.000000 1.968964 3.381942 3.093010 0.000000 3.378027 1.969365 3.092579 4.949684 0.000000 2.969735 3.496586 3.175221 1.542830 5.379008 0.000000 2.825893 3.838199 4.228182 1.549224 5.235210 2.535576 0.000000 2.806322 4.744841 3.986846 1.553119 6.139518 2.537330 2.543509 0.000000 3.490360 2.968346 3.170235 5.374568 1.542834 5.970403 5.907950 6.259621 0.000000 3.831501 2.826140 4.226063 5.232435 1.549080 5.909206 5.078039 6.429184 2.536372 0.000000 4.742691 2.807240 3.989513 6.142613 1.553017 6.268479 6.434739 7.424274 2.537468 2.543271 0.000000 2.620433 2.561559 1.095522 3.123009 4.031967 2.717214 4.415426 3.934772 4.211606 5.176814 4.717945 0.000000 2.561009 2.621277 1.095502 4.031867 3.122354 4.216342 5.178342 4.713890 2.711788 4.413244 3.936720 1.828803 0.000000 3.165403 2.884214 3.059012 2.206673 4.844027 1.105802 2.824526 3.514623 5.665247 5.397756 5.543114 2.652608 4.144343 0.000000 3.938228 4.492466 4.281822 2.175795 6.387747 1.108359 2.738744 2.808807 7.042033 6.796427 7.250129 3.763015 5.314737 1.788897 0.000000 3.229458 3.821206 2.962365 2.208470 5.649915 1.105738 3.512997 2.758050 6.041610 6.414651 6.471182 2.215893 3.873429 1.795763 1.783974 0.000000 2.926973 4.255431 4.649047 2.210410 5.298194 3.510765 1.106288 2.813186 5.828997 4.915119 6.635329 5.034834 5.462452 3.832146 3.773358 4.383320 0.000000 3.063360 3.331529 4.201468 2.200047 4.726557 2.770270 1.104802 3.512913 5.652864 4.489321 5.776957 4.435269 5.186447 2.605715 3.055819 3.815358 1.789610 0.000000 3.834596 4.806125 5.125660 2.190527 6.301217 2.799672 1.108250 2.776767 7.004400 6.126090 7.437700 5.140718 6.111867 3.211690 2.541750 3.794460 1.789613 1.795363 0.000000 3.012501 4.944294 3.767612 2.213128 6.310640 2.804792 3.518408 1.105859 6.244880 6.828661 7.536300 3.580638 4.344445 3.809245 3.203853 2.569325 3.826217 4.379332 3.805394 0.000000 3.821531 5.551209 4.908956 2.190944 7.072668 2.772521 2.800070 1.108096 7.304196 7.299836 8.305471 4.703149 5.704275 3.810976 2.586982 3.064659 3.185118 3.806372 2.574658 1.790323 0.000000 2.937708 5.134763 4.458839 2.213192 6.248076 3.512096 2.788306 1.105868 6.233809 6.360433 7.655476 4.636653 5.051999 4.383867 3.812270 3.796160 2.603534 3.815854 3.108384 1.789506 1.790136 0.000000 2.874681 3.162390 3.049180 4.834939 2.206561 5.659619 5.392619 5.529345 1.105814 2.825957 3.514569 4.134356 2.642628 5.545957 6.705482 5.744942 5.183873 5.322059 6.485956 5.527165 6.604698 5.369531 0.000000 4.484680 3.937904 4.276935 6.382158 2.176622 7.041970 6.794126 7.238952 1.108421 2.740452 2.810671 5.310393 3.757159 6.711832 8.100185 7.145126 6.608055 6.501616 7.900590 7.252413 8.290724 7.115911 1.788878 0.000000 3.818187 3.227501 2.958942 5.647611 2.207877 6.043417 6.415059 6.464814 1.105646 3.513112 2.756903 3.869733 2.212261 5.752160 7.147022 5.921215 6.464992 6.205460 7.476451 6.271259 7.511457 6.557725 1.795834 1.783811 0.000000 4.251053 2.928049 4.648906 5.298827 2.210134 5.832922 4.918783 6.634132 3.511270 1.106328 2.812090 5.463070 5.034248 5.190425 6.613986 6.466826 4.863823 4.136767 5.876716 7.142094 7.387928 6.653828 3.833387 3.774966 4.382834 0.000000 3.322144 3.061917 4.196653 4.718979 2.200034 5.648487 4.483927 5.767097 2.772018 1.104809 3.512782 5.181493 4.431459 5.321152 6.497201 6.200383 4.128592 4.070687 5.543553 6.236715 6.645057 5.551522 2.608394 3.058224 3.816725 1.789264 0.000000 4.798336 3.835143 5.123368 6.297241 2.190684 7.005555 6.124630 7.429946 2.800866 1.108216 2.777484 6.110510 5.138112 6.491815 7.902669 7.476075 5.870750 5.548193 7.168691 7.801249 8.327774 7.282775 3.213574 2.544128 3.795087 1.789476 1.795655 0.000000 4.945010 3.015040 3.773019 6.316948 2.213203 6.257687 6.837146 7.539315 2.803322 3.518310 1.105853 4.351714 3.584710 5.545276 7.267749 6.281505 7.146084 6.249021 7.812027 7.502779 8.422629 7.872773 3.807683 3.203140 2.566252 3.826004 4.379370 3.805456 0.000000 5.548048 3.822274 4.911667 7.074118 2.190892 7.311975 7.303114 8.303519 2.774809 2.798464 1.108108 5.708556 4.705755 6.617514 8.300465 7.517445 7.386409 6.652990 8.333106 8.417898 9.222500 8.435940 3.813107 2.591261 3.066596 3.181667 3.805778 2.573854 1.790417 0.000000 5.132154 2.937307 4.460740 6.251578 2.213052 6.242469 6.366911 7.656635 3.512201 2.789241 1.105904 5.055319 4.637768 5.382257 7.127895 6.563306 6.656075 5.561741 7.292207 7.870995 8.439458 7.957025 4.383631 3.815106 3.794231 2.603491 3.816013 3.111248 1.789421 1.790080 0.000000 C9H20P2 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 0 170.04382199999998 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)/CRV:10.2,11.2/rA:31P2P2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6012522 0.4391786 0.4356481 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= 6555 NPrTT= 30670 LenC2= 6161 LenP2D= 19280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.41D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1036.34110595490 -1036.42385761107 -0.082751656169 -1036.74207240457 -0.318214793492 -1036.74840509578 -0.006332691217 -1036.75607062405 -0.007665528264 -1036.75632716773 -0.000256543688 -1036.75635957663 -0.000032408893 -1036.75636147337 -0.000001896742 -1036.75616449585 0.000196977517 -1036.75616451885 -0.000000023000 -1036.75616462444 -0.000000105587 -1036.75616499877 -0.000000374334 -1036.75616499982 -0.000000001047 -1036.75616499998 -0.000000000158 -1036.75616500001 -0.000000000030 -1036.75616500000 0.000000000008 -1036.75616500 16 1.032587619017e+03 -4.170293482989e+03 1.237528594168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408265. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.18D-15 1.04D-09 XBig12= 3.13D+02 9.62D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.18D-15 1.04D-09 XBig12= 6.61D+01 1.63D+00. 93 vectors produced by pass 2 Test12= 6.18D-15 1.04D-09 XBig12= 4.44D-01 1.12D-01. 93 vectors produced by pass 3 Test12= 6.18D-15 1.04D-09 XBig12= 6.16D-05 8.32D-04. 38 vectors produced by pass 4 Test12= 6.18D-15 1.04D-09 XBig12= 1.82D-09 4.37D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.04D-09 XBig12= 5.95D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.285 -0.005 126.138 6.121 0.006 126.367 336.662 0.014 230.255 44.296 0.048 273.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1345.100S 2017-07-19T03:50:01.000+02:00 -76.33367 -76.33365 -9.92263 -9.92260 -9.90180 -9.88568 -9.88564 -9.88387 -9.88381 -9.88148 -9.88142 -6.31053 -6.31051 -4.52908 -4.52900 -4.52507 -4.52505 -4.52276 -4.52275 -0.73758 -0.73008 -0.67605 -0.61608 -0.61517 -0.61386 -0.61351 -0.52580 -0.52398 -0.46658 -0.44536 -0.40501 -0.40475 -0.38703 -0.38505 -0.38374 -0.38248 -0.36033 -0.34223 -0.33976 -0.33939 -0.33137 -0.31706 -0.31698 -0.30146 -0.29073 -0.28991 -0.28902 -0.28227 -0.25162 -0.22414 -0.21441 -0.19901 -0.04413 0.01164 0.01516 0.04509 0.04576 0.08844 0.09932 0.11507 0.11895 0.12101 0.12227 0.12652 0.12760 0.14475 0.15539 0.15625 0.16540 0.16622 0.17424 0.17648 0.17738 0.18333 0.18471 0.19658 0.19725 0.21047 0.21256 0.21451 0.21739 0.23915 0.24605 0.24880 0.27494 0.27650 0.28733 0.29326 0.29436 0.29921 0.30723 0.31608 0.32068 0.35589 0.36258 0.36358 0.37072 0.38622 0.38682 0.39598 0.40586 0.40815 0.42087 0.44138 0.45988 0.46399 0.49175 0.50636 0.51752 0.52016 0.53119 0.56852 0.58724 0.60682 0.64573 0.68948 0.69428 0.75674 0.84837 0.87410 0.88219 0.94098 0.95233 0.96260 0.96443 0.98743 0.99066 1.05315 1.06671 1.06989 1.08001 1.09414 1.10804 1.11241 1.13037 1.14357 1.14425 1.15384 1.16775 1.20770 1.23373 1.24153 1.24469 1.26757 1.27208 1.28753 1.36092 4.65722 4.72564 4.74172 4.77656 4.86842 4.90611 6.39832 6.44591 22.50029 22.50486 22.55411 22.63072 22.63608 22.64474 22.65280 22.66082 22.66697 166.77562 166.83653 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 P P C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.328000 0.327933 -0.988295 -0.127461 -0.127268 -0.661031 -0.659541 -0.665525 -0.661361 -0.659551 -0.665586 0.291664 0.291744 0.243852 0.212709 0.207166 0.219360 0.236391 0.207425 0.221947 0.213786 0.225281 0.244201 0.212848 0.207132 0.219271 0.236584 0.207452 0.221888 0.213768 0.225215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P P C C C C C C C C C 0.328000 0.327933 -0.404887 -0.127461 -0.127268 0.002696 0.003635 -0.004512 0.002821 0.003756 -0.004714 0.00000 1.89672547e-03 -1.70810103e-01 1.30272558e-03 1.99284602e+02 -5.18120829e-03 1.26138462e+02 6.12138386e+00 5.63676652e-03 1.26367441e+02 -12.4957 -8.5235 0.0013 0.0013 0.0020 11.3385 33.4511 53.1880 75.8162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8822 53.1715 75.8143 81.8865 158.1795 216.0956 219.8732 227.6585 256.5288 266.1988 267.6416 272.3541 280.7080 284.1490 288.3592 330.1899 341.8633 344.6231 370.4721 383.4672 386.0276 396.5834 432.1673 517.6658 525.5152 553.0153 709.4769 795.7703 800.0525 801.6839 927.6882 930.9100 931.2949 936.7876 938.2640 945.9933 946.0858 1007.5066 1010.8592 1011.2665 1018.0394 1024.5549 1168.0750 1173.4010 1210.8978 1212.8700 1226.4987 1227.2041 1368.3779 1371.8763 1373.3601 1373.7175 1387.2119 1398.9763 1399.4300 1455.3389 1455.6191 1460.5274 1461.7222 1463.3503 1467.4472 1476.6347 1476.9551 1480.5842 1481.2581 1488.4082 1490.3671 2958.6052 2958.7191 2960.7006 2960.8262 2964.7569 2965.6403 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0.6333 0.8353 0.8028 0.8519 0.8684 0.7807 1.6217 1.6233 2.4845 2.5274 2.7353 2.7319 1.3052 1.3259 1.3214 1.3229 1.2539 1.3779 1.3662 1.3097 1.3102 1.3172 1.3195 1.3214 1.3302 1.3499 1.3503 1.3558 1.3576 1.3716 1.3751 5.3404 5.3405 5.3479 5.3486 5.3657 5.3682 6.0083 6.0097 6.0343 6.0351 6.0500 6.0510 6.1048 6.1056 6.1186 6.1189 6.1379 6.1383 5.9426 6.6851 0.0015 0.1229 0.2848 1.1910 0.0184 0.0131 0.0193 0.1685 0.1763 0.0054 0.0348 0.0296 0.1035 0.0532 0.1570 0.2156 0.1240 1.4990 0.8231 0.0868 0.0143 0.4895 3.2335 0.8056 0.0157 0.4621 9.2910 7.1706 0.3816 26.1836 0.5553 1.6909 1.1606 1.3739 1.5848 0.0150 0.0884 4.3206 0.5146 0.0251 2.1749 8.2700 144.0003 5.5582 4.2731 4.9607 0.8518 1.2041 11.9059 23.4068 35.9824 24.7375 20.7680 20.9778 0.0557 0.0369 0.2896 0.3609 1.4909 0.0825 0.2182 16.1013 19.6922 18.6847 14.3508 44.4180 0.0651 30.2139 24.7226 20.2989 40.4715 119.5696 11.3954 19.0317 9.8488 4.6389 5.0442 170.8345 9.9088 5.3108 1.7068 5.7855 74.6170 56.7724 1.9857 15.8882 0.7574 15 15 6 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