Gaussian 09 GINC-KIMIK2032 CBGUSER 000227620 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:8,9,12,7,5,6,10,4,11,3,1,2/E:(1,2)/CRV:7.3,9.3,11.1,12.1/rA:30O1O1CCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s1s6;s2s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31878.inp" -scrdir="/scratch/" chk=000227620.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227620 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 10 11 4 5 6 13 8 9 14 7 15 16 10 17 18 11 19 20 21 22 23 24 25 26 27 12 28 29 30 1.2122 1.2112 1.5538 1.5458 1.5354 1.1225 1.5327 1.5342 1.1206 1.532 1.1094 1.1077 1.5132 1.1115 1.1088 1.5156 1.109 1.1103 1.0957 1.0954 1.0956 1.0951 1.0955 1.0962 1.1062 1.5035 1.1014 1.0956 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 7 7 15 3 3 3 10 10 17 5 5 5 11 11 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 6 2 2 7 11 11 11 28 28 29 3 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 11 11 11 12 12 12 12 12 12 5 6 13 6 13 13 8 9 14 9 14 14 7 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 27 27 7 12 12 28 29 30 29 30 30 111.0806 112.5609 107.2258 110.3902 108.0423 107.3153 112.9251 110.6902 107.0526 110.4813 107.7648 107.6871 112.6609 109.9579 110.1855 108.8297 109.6372 105.2992 112.7506 110.2555 111.2586 108.5036 109.6273 104.057 112.8225 109.6618 110.2659 109.7136 109.0372 105.0475 111.5198 111.1211 111.9242 107.5721 107.4094 107.0532 111.7156 111.1816 111.7911 107.4486 107.3568 107.0965 121.1974 122.1678 116.6347 123.3113 121.4936 115.195 110.9768 112.956 111.1899 107.5013 106.5199 107.388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 5 5 19 19 20 20 2 2 2 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 9 14 8 9 14 8 9 14 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 19 20 11 19 20 11 19 20 1 27 1 27 1 27 2 12 2 12 2 12 28 29 30 28 29 30 70.6744 -164.8657 -47.7657 -53.6929 70.7671 -172.1329 -171.4835 -47.0235 70.0765 86.9465 -151.4716 -35.8394 -147.4655 -25.8836 89.7486 -30.3991 91.1829 -153.1849 -164.7999 -43.3619 71.5594 70.4533 -168.1086 -53.1873 -47.0622 74.3758 -170.7029 -51.4131 -171.4276 68.9445 -175.9872 63.9983 -55.6296 66.6109 -53.4035 -173.0315 57.7296 177.7607 -62.6047 -176.4289 -56.3978 63.2368 -58.9792 61.0519 -179.3136 72.092 -165.293 -50.0908 -50.1279 72.487 -172.3108 -164.8155 -42.2006 73.0016 -170.2705 9.8499 67.3026 -112.5769 -45.7314 134.3891 -10.6476 169.4663 -133.2335 46.8805 112.2233 -67.6627 -12.9871 -133.7955 105.3884 166.9013 46.0928 -74.7233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5584 LenP2D= 18997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.82D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00165 0.00297 0.00322 0.00330 0.00396 0.00549 0.00632 0.00686 0.02653 0.03224 0.03523 0.03598 0.04075 0.04253 0.04710 0.04766 0.04893 0.04997 0.05071 0.05227 0.05310 0.05355 0.05424 0.05457 0.05500 0.05604 0.07149 0.07442 0.08443 0.09372 0.09557 0.12496 0.13124 0.13332 0.15110 0.15848 0.16001 0.16003 0.16011 0.16019 0.16041 0.16063 0.16137 0.16484 0.16981 0.17270 0.17562 0.18449 0.21859 0.21951 0.22675 0.24302 0.24474 0.26260 0.28474 0.28831 0.29145 0.29348 0.29936 0.30459 0.31092 0.31602 0.31715 0.32329 0.32449 0.32585 0.32698 0.32772 0.32944 0.33051 0.33365 0.33498 0.33869 0.34117 0.34172 0.34189 0.34197 0.34201 0.34232 0.35189 0.35540 0.81796 0.98389 RFO step: Lambda=-8.18874184D-08. 1 2 3 0.00200498 0.00000350 0.00000000 0.00000325 0.00000033 0.00000033 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.37240 2.38219 2.95854 2.94262 2.93587 2.09736 2.92708 2.92592 2.10094 2.91380 2.09159 2.09333 2.87568 2.10099 2.08817 2.89938 2.09835 2.09855 2.08943 2.08944 2.08949 2.09036 2.08983 2.09130 2.11634 2.88239 2.08087 2.08806 2.09365 1.96743 1.96601 1.86796 1.91996 1.87052 1.86576 1.98255 1.94904 1.86084 1.92776 1.87180 1.86502 1.99384 1.90323 1.91162 1.88347 1.90878 1.85787 1.95782 1.90967 1.95994 1.85951 1.90005 1.87222 1.99406 1.93467 1.94576 1.87106 1.88155 1.82755 1.95829 1.92749 1.94138 1.87742 1.88174 1.87416 1.94294 1.93523 1.94637 1.88465 1.88116 1.87045 2.17253 2.10636 2.00418 2.13289 2.11817 2.03188 1.92573 1.94795 1.90796 1.92223 1.88990 1.86827 1.27523 -2.81370 -0.78256 -0.91013 1.28412 -2.96792 -2.95574 -0.76149 1.26966 1.29792 -2.87658 -0.84988 -2.77509 -0.66640 1.36030 -0.75279 1.35590 -2.90058 -2.90230 -0.84259 1.23429 1.16991 -3.05357 -0.97669 -0.85539 1.20432 -3.00199 -0.91184 -3.00622 1.19775 -3.11735 1.07145 -1.00777 1.13960 -0.95478 -3.03400 0.96748 3.06605 -1.13422 -3.09158 -0.99301 1.08990 -1.06112 1.03745 3.12036 1.27264 -2.89442 -0.86589 -0.84698 1.26914 -2.98551 -2.86121 -0.74509 1.28344 -2.44878 0.70871 1.74515 -1.38054 -0.26878 2.88872 -0.05385 3.06436 -2.20476 0.91345 2.11929 -1.04568 -0.30109 -2.44434 1.77544 2.86367 0.72043 -1.34298 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 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-0.00085 -0.00103 -0.00107 -0.00106 -0.00020 -0.00042 -0.00028 -0.00003 -0.00025 -0.00011 -0.00005 -0.00027 -0.00014 -0.00528 -0.00490 -0.00528 -0.00490 -0.00475 -0.00437 0.00024 -0.00017 0.00033 -0.00008 0.00037 -0.00004 -0.00277 -0.00295 -0.00315 -0.00237 -0.00254 -0.00274 2.37231 2.38214 2.95840 2.94278 2.93581 2.09734 2.92711 2.92595 2.10094 2.91370 2.09163 2.09331 2.87583 2.10102 2.08818 2.89954 2.09839 2.09853 2.08943 2.08946 2.08948 2.09040 2.08985 2.09131 2.11640 2.88230 2.08092 2.08805 2.09369 1.96767 1.96634 1.86794 1.91978 1.87031 1.86555 1.98277 1.94908 1.86081 1.92773 1.87169 1.86491 1.99394 1.90305 1.91168 1.88346 1.90877 1.85790 1.95794 1.90980 1.96026 1.85917 1.90009 1.87190 1.99401 1.93473 1.94587 1.87089 1.88158 1.82758 1.95829 1.92745 1.94137 1.87743 1.88180 1.87414 1.94293 1.93524 1.94643 1.88462 1.88116 1.87042 2.17249 2.10656 2.00402 2.13290 2.11820 2.03184 1.92575 1.94822 1.90788 1.92221 1.88963 1.86834 1.27402 -2.81474 -0.78373 -0.91156 1.28287 -2.96931 -2.95709 -0.76266 1.26835 1.29680 -2.87777 -0.85111 -2.77573 -0.66712 1.35955 -0.75388 1.35473 -2.90179 -2.90232 -0.84288 1.23388 1.16946 -3.05428 -0.97752 -0.85538 1.20406 -3.00236 -0.91208 -3.00644 1.19758 -3.11780 1.07102 -1.00814 1.13937 -0.95500 -3.03416 0.96636 3.06489 -1.13537 -3.09239 -0.99386 1.08906 -1.06215 1.03638 3.11930 1.27244 -2.89484 -0.86618 -0.84701 1.26889 -2.98563 -2.86126 -0.74536 1.28331 -2.45407 0.70381 1.73987 -1.38544 -0.27353 2.88435 -0.05361 3.06419 -2.20443 0.91337 2.11966 -1.04572 -0.30387 -2.44729 1.77229 2.86130 0.71788 -1.34572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.008304 0.002005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.884165e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 10 11 4 5 6 13 8 9 14 7 15 16 10 17 18 11 19 20 21 22 23 24 25 26 27 12 28 29 30 1.2554 1.2606 1.5656 1.5572 1.5536 1.1099 1.5489 1.5483 1.1118 1.5419 1.1068 1.1077 1.5217 1.1118 1.105 1.5343 1.1104 1.1105 1.1057 1.1057 1.1057 1.1062 1.1059 1.1067 1.1199 1.5253 1.1011 1.105 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 7 7 15 3 3 3 10 10 17 5 5 5 11 11 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 6 2 2 7 11 11 11 28 28 29 3 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 11 11 11 12 12 12 12 12 12 5 6 13 6 13 13 8 9 14 9 14 14 7 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 27 27 7 12 12 28 29 30 29 30 30 112.7253 112.6442 107.026 110.0056 107.1728 106.9001 113.592 111.6715 106.6185 110.4528 107.2463 106.8578 114.2385 109.0472 109.5277 107.9152 109.365 106.448 112.1749 109.4162 112.296 106.5422 108.8651 107.2704 114.2513 110.8487 111.4839 107.2039 107.8051 104.711 112.2016 110.437 111.2328 107.5683 107.8158 107.3816 111.3223 110.8807 111.5185 107.9827 107.7826 107.169 124.4771 120.6854 114.8312 122.2055 121.3625 116.4181 110.3362 111.6092 109.318 110.1357 108.2832 107.0439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 5 5 19 19 20 20 2 2 2 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 8 9 14 8 9 14 8 9 14 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 19 20 11 19 20 11 19 20 1 27 1 27 1 27 2 12 2 12 2 12 28 29 30 28 29 73.0653 -161.213 -44.8371 -52.1469 73.5748 -170.0493 -169.3516 -43.6299 72.746 74.3651 -164.8159 -48.6947 -159.0007 -38.1817 77.9395 -43.1314 77.6876 -166.1912 -166.2894 -48.2768 70.7194 67.0309 -174.9565 -55.9603 -49.0101 69.0025 -172.0013 -52.2444 -172.2438 68.6258 -178.611 61.3895 -57.7408 65.2943 -54.7051 -173.8355 55.4324 175.6717 -64.9862 -177.1345 -56.8952 62.4469 -60.7979 59.4415 178.7836 72.9171 -165.8383 -49.612 -48.5283 72.7163 -171.0574 -163.9351 -42.6905 73.5359 -140.305 40.6063 99.9898 -79.099 -15.3997 165.5115 -3.0855 175.5747 -126.3233 52.3368 121.4265 -59.9133 -17.2513 -140.0503 101.7253 164.0763 41.2774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:8,9,12,7,5,6,10,4,11,3,1,2/E:(1,2)/CRV:7.3,9.3,11.1,12.1/rA:30O1O1CCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s1s6;s2s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.215934 0.000000 3.667903 3.070859 0.000000 4.931006 4.407956 1.553797 0.000000 4.170635 2.812457 1.545815 2.555710 0.000000 2.378950 3.718509 1.535394 2.569500 2.529989 0.000000 5.286497 2.404247 2.561542 3.338412 1.532027 3.825575 0.000000 5.312810 5.567946 2.572717 1.532723 3.170566 3.023242 4.249325 0.000000 5.321526 5.089329 2.540154 1.534162 3.894753 3.152516 4.525433 2.519610 0.000000 1.212157 3.213874 2.538557 3.905318 3.124901 1.513219 4.173586 4.509433 4.377789 0.000000 5.125248 1.211209 3.183487 4.274079 2.538789 4.205550 1.515609 5.403442 5.151032 4.053773 0.000000 6.522796 2.372782 4.609780 5.519208 3.896667 5.702394 2.549038 6.678099 6.328433 5.495261 1.503479 0.000000 3.858963 2.457221 1.122512 2.169640 2.173574 2.154854 2.589177 3.507497 2.647232 2.661546 2.723866 4.068143 0.000000 5.800998 4.453384 2.165948 1.120632 2.663971 3.503729 2.954908 2.157123 2.157345 4.695521 4.033293 5.064495 2.533774 0.000000 3.550578 2.694953 2.188809 3.465927 1.109358 2.550885 2.162146 3.920176 4.707824 2.676291 2.704359 4.076287 2.726721 3.739635 0.000000 4.809207 3.892463 2.190463 2.631287 1.107666 3.034011 2.171316 2.726066 4.140286 3.888259 3.473268 4.681036 3.062575 2.660404 1.762402 0.000000 2.749903 4.494807 2.185069 2.702330 3.491335 1.111498 4.695750 3.119167 2.736464 2.143090 5.037375 6.499386 2.591464 3.767612 3.647924 3.921812 0.000000 2.640454 4.480365 2.195774 2.933871 2.739257 1.108804 4.229482 2.812179 3.737752 2.155567 4.840884 6.334224 3.092198 3.866662 2.630134 2.871542 1.750303 0.000000 6.011168 3.176395 3.501556 4.157667 2.172614 4.667667 1.108981 4.815046 5.464625 4.986812 2.158895 2.720038 3.676991 3.671212 2.579784 2.398204 5.607440 4.879302 0.000000 5.978566 3.065331 2.743031 3.029226 2.181321 4.221280 1.110271 4.075122 4.083891 4.803420 2.151169 2.864663 2.660146 2.332277 3.086886 2.603203 4.906565 4.694328 1.761210 0.000000 5.368660 5.511348 2.778215 2.186764 2.813588 3.243086 3.949066 1.095716 3.483592 4.601706 5.238581 6.484480 3.831474 2.548933 3.466661 2.049698 3.650528 2.790326 4.296838 3.947461 0.000000 6.373541 6.455916 3.521184 2.181575 4.080715 4.073813 4.958586 1.095445 2.809734 5.570453 6.184605 7.349418 4.334514 2.456189 4.918219 3.541634 4.032754 3.880001 5.453368 4.586828 1.767865 0.000000 4.883207 5.963388 2.919486 2.191738 3.721133 2.792291 4.990588 1.095642 2.755505 4.279771 5.999324 7.371606 3.858608 3.088817 4.247979 3.381047 2.644087 2.415378 5.610497 4.950140 1.766184 1.761925 0.000000 5.504391 4.705286 2.785763 2.189972 4.124727 3.547715 4.453327 3.484412 1.095050 4.490998 4.808516 5.857358 2.426755 2.500569 4.927020 4.591649 3.188794 4.354180 5.472074 3.938849 4.343398 3.796312 3.789219 0.000000 6.343924 6.075592 3.502758 2.183681 4.711719 4.140404 5.263512 2.750340 1.095547 5.437785 6.016366 7.096833 3.670948 2.506534 5.604062 4.775027 3.673671 4.574945 6.115626 4.668113 3.783486 2.594119 3.043647 1.766014 0.000000 4.804498 5.411451 2.826305 2.191821 4.310336 2.863059 5.171890 2.814084 1.096249 4.043616 5.684609 6.968685 2.994528 3.091131 4.929449 4.588299 2.103495 3.423083 6.134960 4.911370 3.800939 3.228444 2.604242 1.765541 1.762987 0.000000 2.029958 2.232107 2.645518 4.140782 3.035058 2.239263 3.698846 5.019176 4.624385 1.106185 3.230136 4.586019 2.383899 4.725828 2.595221 4.006098 2.909887 3.030695 4.543903 4.367736 5.087412 6.050396 4.993555 4.501910 5.714141 4.483508 0.000000 6.712607 2.541243 5.200274 6.190425 4.694986 6.161613 3.486077 7.448216 6.814251 5.750485 2.158541 1.101448 4.483997 5.819865 4.774901 5.586558 6.883873 6.900366 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0.45703 0.01870 0.15347 -0.38397 -0.09051 0.11368 -0.23680 -0.34190 0.14951 0.08988 -0.13749 0.07775 -0.00014 -0.17046 0.30377 0.08622 -0.55471 -0.05128 0.06805 0.05095 0.23356 0.66637 0.10427 0.39822 -0.01484 -0.97851 0.71458 0.41045 0.30913 0.30707 0.27863 -0.35297 0.09665 -1.04531 0.99097 -1.47164 0.59879 0.59155 -0.30156 0.00217 -0.63321 -0.10411 -0.12615 0.12379 0.15856 0.33867 0.34721 -0.05081 -0.35223 -0.29203 0.09953 0.09375 0.00129 -0.10072 0.03796 -0.01153 0.03324 -0.12060 -0.03066 0.01892 -0.00817 -0.01138 -0.00835 0.00266 0.00097 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85920 0.97721 0.83383 1.17812 1.19922 1.01803 0.28766 0.32516 0.36089 1.13244 0.85922 0.97284 0.84551 1.25788 1.05517 1.09683 0.33831 0.32371 0.30269 1.17433 0.81408 0.72061 0.58057 0.86994 0.86145 0.88437 0.00559 0.00165 0.08462 1.17434 0.81411 0.72354 0.55950 0.88610 0.86371 0.85874 0.12399 0.05805 0.00591 1.17427 0.81415 0.72114 0.66279 0.85243 0.92012 0.89442 0.06626 0.19594 0.15434 1.17424 0.81411 0.72711 0.64753 0.89410 0.88534 0.91618 0.13814 0.10237 0.23582 1.17425 0.81414 0.72668 0.63667 0.89489 0.90155 0.89405 0.10892 0.19212 0.19013 1.17422 0.81430 0.72527 0.68816 0.90522 0.92202 0.89684 0.19853 0.23429 0.17820 1.17423 0.81427 0.72561 0.69147 0.91782 0.91408 0.88825 0.22068 0.21838 0.16475 1.17463 0.81389 0.80358 0.48397 0.92518 0.86903 0.69708 0.12842 0.09772 0.15395 1.17462 0.81392 0.79879 0.30309 0.92043 0.75148 0.80068 -0.00902 0.10225 0.09001 1.17417 0.81425 0.72778 0.71319 0.88510 0.93133 0.93990 0.14770 0.21905 0.24764 0.51199 0.26912 0.51508 0.29754 0.51289 0.26138 0.51491 0.27421 0.50633 0.25720 0.50810 0.23972 0.50814 0.25339 0.50615 0.25349 0.51712 0.26723 0.51484 0.26611 0.51587 0.25491 0.51571 0.26584 0.51497 0.26617 0.51554 0.27469 0.51173 0.24266 0.50589 0.23898 0.50945 0.25201 0.50534 0.24915 -4.3172 -3.7874 -2.1320 6.1260 -73.2542 -83.5351 -75.2466 -9.3014 -0.2718 -5.1678 4.0911 -6.1898 2.0987 -9.3014 -0.2718 -5.1678 -59.2315 6.3106 -17.1134 -24.1168 -9.2330 -13.5208 -0.8358 9.2239 -18.1358 -4.2461 -1774.4847 -1364.9715 -445.2430 88.8629 -40.7171 139.6822 -125.8416 -12.1599 -105.8297 -581.7773 -376.4877 -309.8722 -66.0741 -21.7625 65.2053 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 0 152.1058 AuxInfo=1/0/N:8,9,12,7,5,6,10,4,11,3,1,2/E:(1,2)/CRV:7.3,9.3,11.1,12.1/rA:30O1O1CCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s1s6;s2s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.534231 0.000000 3.657558 3.208782 0.000000 5.001927 4.436029 1.565594 0.000000 3.916965 2.860404 1.557166 2.599890 0.000000 2.460629 4.045374 1.553594 2.595698 2.548273 0.000000 5.198186 2.450458 2.602631 3.283244 1.541918 3.917645 0.000000 5.358726 5.681343 2.606031 1.548944 3.264638 3.053143 4.197771 0.000000 5.604780 5.109836 2.576575 1.548329 3.943103 3.231494 4.492549 2.544137 0.000000 1.255421 3.661111 2.552257 3.935312 3.097859 1.521747 4.318429 4.544768 4.468215 0.000000 5.319844 1.260601 3.272597 4.209037 2.583591 4.448365 1.534284 5.394829 5.077562 4.420989 0.000000 6.794458 2.432503 4.689181 5.388212 3.971504 5.950208 2.600573 6.588890 6.159376 5.919102 1.525295 0.000000 3.902571 2.556818 1.109873 2.168056 2.162668 2.155919 2.695338 3.522017 2.655041 2.675037 2.834740 4.189646 0.000000 5.795780 4.356799 2.163960 1.111771 2.683945 3.515497 2.831899 2.157864 2.152150 4.709686 3.839890 4.789396 2.543245 0.000000 3.200321 2.662194 2.185118 3.530219 1.106822 2.612759 2.156968 4.122061 4.751275 2.612058 2.725389 4.160755 2.605896 3.753025 0.000000 4.350860 3.930131 2.192036 2.756319 1.107742 2.937796 2.176541 2.872706 4.266764 3.718650 3.508191 4.751897 3.074122 2.826333 1.773826 0.000000 3.014434 4.740741 2.190466 2.747911 3.511214 1.111797 4.759416 3.194521 2.832958 2.124908 5.206725 6.660197 2.544202 3.797479 3.687489 3.886155 0.000000 2.604688 4.824621 2.222014 2.964990 2.790924 1.105013 4.306523 2.850488 3.816755 2.150394 5.088966 6.585901 3.097181 3.878942 2.821888 2.765305 1.785109 0.000000 5.787930 3.166576 3.547949 4.151493 2.197547 4.736230 1.110401 4.807234 5.471594 5.076033 2.143552 2.771075 3.773117 3.625604 2.593054 2.425927 5.663957 4.939045 0.000000 5.969367 3.148381 2.807083 2.942362 2.205666 4.308840 1.110505 3.920993 4.045778 4.974485 2.151568 2.837429 2.867391 2.168057 3.093057 2.628960 4.977623 4.722806 1.758548 0.000000 5.311123 5.667119 2.834286 2.217217 2.941991 3.285386 3.912427 1.105680 3.522911 4.646012 5.274266 6.453968 3.875703 2.557348 3.744699 2.214587 3.735160 2.837931 4.296489 3.781192 0.000000 6.450364 6.511295 3.555225 2.194948 4.181791 4.110628 4.877670 1.105685 2.805257 5.613457 6.106703 7.155314 4.347478 2.461345 5.121751 3.742992 4.113695 3.929834 5.431101 4.383998 1.784122 0.000000 4.993515 6.148636 2.945926 2.205074 3.811587 2.811621 4.974761 1.105711 2.788002 4.308734 6.061068 7.365612 3.856782 3.091843 4.467209 3.467294 2.716479 2.449662 5.625095 4.841460 1.786961 1.782017 0.000000 5.787811 4.641043 2.805656 2.206010 4.138205 3.613734 4.423706 3.516313 1.106173 4.568911 4.687536 5.649392 2.424254 2.508071 4.880335 4.698433 3.250649 4.418886 5.478871 3.965687 4.389051 3.808358 3.823671 0.000000 6.643203 6.044171 3.540648 2.200209 4.760454 4.229133 5.178943 2.775765 1.105893 5.538775 5.867314 6.809322 3.683911 2.492312 5.665088 4.928918 3.800605 4.666600 6.079580 4.547455 3.810368 2.581295 3.094748 1.789402 0.000000 5.212467 5.557954 2.884980 2.208859 4.387738 2.969813 5.200575 2.830456 1.106668 4.172683 5.729857 6.934347 3.017934 3.092827 5.025151 4.693716 2.233099 3.525021 6.187473 4.925310 3.843074 3.207997 2.622105 1.787756 1.780522 0.000000 2.065262 2.959363 2.744246 4.176528 3.315695 2.236361 4.201067 5.103174 4.537711 1.119921 3.929775 5.342061 2.398573 4.810901 2.849896 4.180684 2.662494 3.115099 5.045101 4.845691 5.291472 6.116915 5.006868 4.362984 5.642769 4.353613 0.000000 7.112050 2.583855 5.252844 6.013544 4.746536 6.422808 3.520505 7.332581 6.576677 6.229532 2.169436 1.101147 4.558276 5.488256 4.835653 5.637097 7.040456 7.175567 3.822283 3.740077 7.304052 7.912807 8.043949 5.911932 7.259156 7.299237 5.483562 0.000000 7.478199 3.257106 4.893617 5.272283 4.260768 6.308217 2.767522 6.445514 6.000354 6.518214 2.188336 1.104955 4.455612 4.489108 4.699440 4.910681 6.950428 6.914044 2.908661 2.571012 6.349326 6.853330 7.326793 5.505954 6.489725 6.897607 6.006635 1.808631 0.000000 7.133129 3.033307 5.339434 6.111351 4.347668 6.520582 2.993322 7.165185 7.041443 6.403803 2.161497 1.107913 4.984912 5.511398 4.388139 4.994508 7.341646 7.035935 2.751715 3.408724 6.871785 7.757752 7.951600 6.624115 7.695405 7.796947 5.907667 1.790375 1.779334 0.000000 0.9081007 0.6070508 0.4317596 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= 154 154 154 154 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5565 LenP2D= 18870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.69D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.210058568251 -541.335482509018 -0.125423940767 -541.476451646230 -0.140969137213 -540.823947611545 0.652504034685 -541.498379334008 -0.674431722463 -541.565158455741 -0.066779121733 -541.565767019093 -0.000608563352 -541.565823383358 -0.000056364265 -541.565826716941 -0.000003333582 -541.565873079530 -0.000046362590 -541.565873245437 -0.000000165907 -541.565873223764 0.000000021673 -541.565873321334 -0.000000097571 -541.565873326627 -0.000000005293 -541.565873326690 -0.000000000063 -541.565873326712 -0.000000000022 -541.565873326716 -0.000000000004 -541.565873327 17 5.394473087252e+02 -2.736695650800e+03 9.184202371063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69852271e+00 -1.49006456e+00 -8.38786500e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051357887 0.049811826 0.005100211 0.045356772 0.036897612 0.042516660 -0.003193217 -0.002135995 0.004179706 -0.007008058 -0.001564558 0.002465649 0.001791367 0.004493906 -0.002742188 0.000955624 -0.012585808 -0.002208110 0.005065851 -0.004752298 -0.012346926 0.000121514 -0.000644677 -0.002748128 -0.001445230 -0.003600108 0.000474128 -0.035943933 -0.037534807 -0.004840588 -0.044982721 -0.031924044 -0.036703016 -0.014565455 0.005741891 0.009840928 0.004725764 -0.001065317 -0.006976094 0.004127814 0.001492125 0.001065383 -0.001514742 -0.000409711 0.001073770 -0.000163496 -0.000455600 0.000879220 -0.000422614 0.003534357 0.001965706 -0.000771705 0.003157708 0.000396951 -0.003398770 0.000951370 0.002098775 -0.001358975 0.000285255 0.001207918 -0.000876071 0.001931577 -0.006177068 -0.000578487 -0.006498454 -0.001111525 0.005841248 0.001936082 0.002467140 -0.005041781 0.001589716 0.005281382 0.000839745 -0.006810978 -0.001190273 0.005976328 0.001907699 0.001334330 -0.005380357 0.000090122 0.002595920 0.002107300 0.001077114 0.001573065 -0.001199179 -0.006478554 -0.003315169 -0.000422422 0.001562547 -0.006157757 0.051357887 0.014489587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.576985383019 -541.577480962524 -0.000495579505 -541.577483940796 -0.000002978272 -541.577481130728 0.000002810068 -541.577487775525 -0.000006644797 -541.577565575243 -0.000077799718 -541.577565741759 -0.000000166516 -541.577565728901 0.000000012858 -541.577565745069 -0.000000016168 -541.577565746208 -0.000000001139 -541.577565746285 -0.000000000078 -541.577565746280 0.000000000006 -541.577565746 12 5.387852484974e+02 -2.712647140957e+03 9.067957027264e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764946 -18.755759 -10.000338 -9.977015 -9.917088 -9.909362 -9.908523 -9.908163 -9.900639 -9.900217 -9.887453 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0.913371 0.936118 0.960363 0.968946 1.002077 1.029280 1.042407 1.054263 1.073545 1.082912 1.101013 1.122630 1.127019 1.134656 1.168144 1.195781 1.208027 1.225653 1.264146 1.291196 1.345380 1.353325 1.379460 1.444244 1.639829 1.667339 22.398783 22.440945 22.509919 22.575659 22.609264 22.626577 22.639674 22.669750 22.684587 22.701363 41.518909 41.525888 29.117105 29.117409 15.957797 15.956319 15.955937 15.959759 15.954737 15.958807 15.957242 15.955152 15.956932 15.957004 2.639348 2.682799 1.333807 1.470077 1.422821 1.435310 1.334158 1.490178 1.387864 1.453715 1.302685 1.574999 0.981719 1.126798 1.175862 1.109181 1.145862 1.304571 1.307428 1.207203 1.347445 1.488646 1.670939 1.198596 1.346634 1.354697 1.418016 1.636334 1.281172 1.391821 1.321624 1.352235 1.367616 2.285049 2.241217 2.001133 2.007716 1.043273 1.130667 0.960525 1.067805 1.255273 1.062516 1.195406 1.127434 1.188523 1.156065 1.066077 1.092596 1.154658 1.141065 1.071831 1.075621 1.342265 1.134104 1.085875 1.384289 1.268878 1.129138 1.289098 1.395165 1.396524 1.389465 1.282420 1.213075 1.636391 1.485609 1.572942 1.485257 1.441227 1.482788 1.594840 1.380318 1.642426 1.872898 1.611135 1.683532 2.041860 1.823540 1.818916 2.220764 2.485294 1.693763 2.307691 2.036663 2.486961 2.312670 2.855276 2.390578 2.736940 2.137739 2.239458 2.030064 2.005288 2.078438 2.177778 2.299472 2.463112 2.283352 2.412621 2.731355 2.665233 2.706465 2.781700 2.897488 2.939020 2.846005 3.045190 2.904039 3.149911 2.899655 2.744834 2.602767 2.737411 2.622968 2.662805 2.743107 2.636745 2.687499 2.709776 2.786639 2.648555 2.669578 2.718168 2.639982 2.692863 2.801150 2.809963 2.875737 2.957077 5.074308 5.015459 57.416108 57.411725 57.408670 57.401469 57.386005 57.394945 57.396130 57.390122 57.378376 57.388834 105.845880 105.845762 5.387852484974D+02 PT2513S Sun Jan 7 16:42:01 2018 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H 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0.37133 0.38019 0.38289 0.39674 0.40520 0.41914 0.43710 0.44040 0.45830 0.46567 0.48156 0.49760 0.50211 0.51645 0.52744 0.55034 0.58085 0.58801 0.61796 0.64490 0.68599 0.71673 0.74067 0.76575 0.80233 0.83036 0.83925 0.86066 0.88140 0.90638 0.91337 0.93612 0.96036 0.96895 1.00208 1.02928 1.04241 1.05426 1.07354 1.08291 1.10101 1.12263 1.12702 1.13466 1.16814 1.19578 1.20803 1.22565 1.26415 1.29120 1.34538 1.35332 1.37946 1.44424 1.63983 1.66734 22.39878 22.44094 22.50992 22.57566 22.60926 22.62658 22.63967 22.66975 22.68459 22.70136 41.51891 41.52589 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76495 -18.75576 -10.00034 -9.97701 -9.91709 -9.90936 -9.90852 -9.90816 -9.90064 -9.90022 -9.88745 -9.88654 -0.96007 -0.94594 -0.75767 -0.71704 -0.68999 -0.67188 -0.61874 -0.60801 -0.55748 -0.51388 -0.49716 -0.47372 -0.43506 -0.43183 -0.41373 -0.41046 -0.39782 -0.38958 -0.38219 -0.37640 -0.36213 -0.35414 -0.35392 -0.34088 -0.33248 -0.32695 -0.31990 -0.31459 -0.30941 -0.30309 -0.27992 -0.27574 -0.27454 -0.20930 -0.19256 -0.07241 -0.06603 0.06381 0.07400 0.08593 0.09405 0.10354 0.10706 0.11285 0.12032 0.12151 0.13096 0.13567 0.14210 0.14688 0.15191 0.15663 0.16483 0.17249 0.17663 0.18024 0.18603 0.19524 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13257 0.85913 0.98144 0.85559 1.04646 1.17123 1.13942 0.31775 0.30873 0.38058 1.13255 0.85915 0.97662 0.87062 1.26332 1.00936 1.09237 0.38015 0.31995 0.31413 1.17435 0.81409 0.72126 0.59337 0.85329 0.85575 0.89617 -0.00101 0.00599 0.08742 1.17436 0.81412 0.72331 0.56817 0.89180 0.85448 0.85241 0.12522 0.05070 0.00601 1.17428 0.81417 0.72113 0.66685 0.84500 0.92124 0.89574 0.05942 0.18497 0.14984 1.17426 0.81413 0.72720 0.65589 0.88879 0.87480 0.92164 0.12876 0.09104 0.23037 1.17427 0.81415 0.72566 0.65095 0.88864 0.90298 0.88608 0.10606 0.19608 0.17131 1.17425 0.81432 0.72384 0.69779 0.90013 0.91335 0.89057 0.20175 0.22954 0.17994 1.17426 0.81430 0.72432 0.70021 0.91298 0.90627 0.88126 0.22428 0.21608 0.16459 1.17472 0.81390 0.80119 0.48195 0.76945 0.87350 0.80553 0.13391 0.07791 0.16028 1.17473 0.81394 0.79795 0.34139 0.90822 0.71650 0.79607 0.00543 0.11515 0.09029 1.17420 0.81428 0.72696 0.71907 0.87002 0.92600 0.94073 0.14132 0.21084 0.24486 0.51511 0.26439 0.51850 0.29495 0.51164 0.25641 0.51384 0.28125 0.50511 0.27049 0.51000 0.24665 0.50651 0.25594 0.50718 0.26013 0.51251 0.27131 0.51094 0.27495 0.51196 0.26450 0.51125 0.27281 0.51066 0.27290 0.51138 0.28171 0.50859 0.30293 0.50502 0.23836 0.50628 0.26407 0.50171 0.25568 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.192892 -0.218224 -0.000691 -0.060581 -0.432633 -0.506876 -0.516158 -0.725481 -0.718553 -0.092330 0.240330 -0.768282 0.220499 0.186549 0.231956 0.204906 0.224390 0.243344 0.237552 0.232693 0.216182 0.214110 0.223540 0.215937 0.216439 0.206909 0.188479 0.256621 0.229648 0.242614 0.00000 -1.45930531e+00 -1.74828885e+00 -5.43972954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7092 -4.4437 -1.3826 5.9512 -72.0638 -86.0116 -74.4525 -8.6871 3.9364 -3.0517 5.4455 -8.5024 3.0568 -8.6871 3.9364 -3.0517 -57.0697 -7.5451 -9.5949 -26.0363 -13.5099 -4.0500 3.3242 10.3892 -10.4683 4.7857 -1853.6939 -1398.2102 -427.8457 40.2893 13.0202 83.6055 -82.9658 13.1247 -72.3203 -619.3333 -383.7872 -304.5957 -37.9610 8.7384 58.6058 0 -541.5775657 8.577E-9 2.425E-5 4.0486126,-6.3212907,2.2726781,-6.4586345,2.9265933,-2.2688551 C01 [X(C10H18O2)] -1.4593053 -1.7482889 -0.543973 @ 0.000004271 -0.000029462 -0.000003994 0.000000444 0.000022238 -0.000024101 0.000037797 -0.000067287 0.000035666 -0.000003954 0.000045420 -0.000000901 -0.000032787 0.000023172 -0.000002838 -0.000067623 0.000011580 -0.000091477 0.000034633 -0.000052896 -0.000018582 -0.000013964 -0.000016321 -0.000003056 0.000001730 -0.000006626 -0.000002368 0.000058055 0.000040988 -0.000022078 -0.000008599 0.000039927 0.000037201 0.000032174 -0.000050480 -0.000014459 0.000011005 0.000009998 -0.000009371 -0.000006309 -0.000002262 0.000005991 0.000006002 -0.000000213 0.000000672 -0.000015290 -0.000009196 -0.000008454 0.000011670 -0.000000361 0.000024561 0.000019038 -0.000009662 0.000018108 -0.000015917 0.000016299 0.000002836 0.000003496 0.000004752 0.000013244 -0.000012222 -0.000009505 -0.000003530 -0.000017086 -0.000015640 0.000006534 -0.000013056 -0.000012682 0.000001914 -0.000003257 0.000006939 0.000012524 -0.000009498 -0.000004972 0.000008412 0.000004315 -0.000004920 -0.000000659 -0.000006993 -0.000021379 -0.000003042 -0.000002138 0.000015819 0.000018204 -0.000006410 0.000026507 -0.000000098 0.000010474 0.000050224 0.000023140 152.1058 AuxInfo=1/0/N:8,9,12,7,5,6,10,4,11,3,1,2/E:(1,2)/CRV:7.3,9.3,11.1,12.1/rA:30O1O1CCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s1s6;s2s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000227620 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,9,12,7,5,6,10,4,11,3,1,2/E:(1,2)/CRV:7.3,9.3,11.1,12.1/rA:30O1O1CCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s1s6;s2s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31400.inp" -scrdir="/scratch/" chk=000227620-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227620 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000450 0.000095 0.127581 0.031633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.469170e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.4886161099 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:8,9,12,7,5,6,10,4,11,3,1,2/E:(1,2)/CRV:7.3,9.3,11.1,12.1/rA:30O1O1CCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s1s6;s2s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.534232 0.000000 3.657558 3.208782 0.000000 5.001927 4.436029 1.565594 0.000000 3.916964 2.860405 1.557165 2.599890 0.000000 2.460628 4.045374 1.553594 2.595698 2.548273 0.000000 5.198187 2.450458 2.602631 3.283244 1.541918 3.917645 0.000000 5.358725 5.681343 2.606030 1.548944 3.264637 3.053143 4.197771 0.000000 5.604780 5.109836 2.576574 1.548328 3.943103 3.231494 4.492548 2.544137 0.000000 1.255421 3.661112 2.552257 3.935312 3.097858 1.521746 4.318429 4.544768 4.468214 0.000000 5.319845 1.260601 3.272597 4.209037 2.583590 4.448365 1.534283 5.394829 5.077562 4.420989 0.000000 6.794459 2.432504 4.689181 5.388212 3.971504 5.950208 2.600573 6.588891 6.159376 5.919102 1.525296 0.000000 3.902571 2.556818 1.109873 2.168056 2.162667 2.155920 2.695337 3.522017 2.655040 2.675037 2.834740 4.189646 0.000000 5.795780 4.356799 2.163960 1.111771 2.683945 3.515498 2.831898 2.157865 2.152151 4.709685 3.839889 4.789396 2.543245 0.000000 3.200321 2.662194 2.185117 3.530219 1.106821 2.612759 2.156968 4.122061 4.751274 2.612058 2.725389 4.160755 2.605895 3.753025 0.000000 4.350860 3.930132 2.192036 2.756320 1.107743 2.937796 2.176541 2.872706 4.266764 3.718649 3.508191 4.751897 3.074121 2.826334 1.773826 0.000000 3.014435 4.740740 2.190465 2.747910 3.511213 1.111796 4.759416 3.194520 2.832957 2.124907 5.206725 6.660196 2.544202 3.797479 3.687488 3.886154 0.000000 2.604688 4.824622 2.222014 2.964990 2.790924 1.105014 4.306523 2.850488 3.816755 2.150394 5.088966 6.585901 3.097182 3.878943 2.821888 2.765305 1.785109 0.000000 5.787931 3.166576 3.547949 4.151493 2.197547 4.736231 1.110402 4.807234 5.471594 5.076033 2.143552 2.771075 3.773117 3.625604 2.593054 2.425927 5.663957 4.939046 0.000000 5.969367 3.148381 2.807083 2.942363 2.205667 4.308841 1.110505 3.920994 4.045778 4.974485 2.151568 2.837429 2.867391 2.168056 3.093057 2.628960 4.977623 4.722806 1.758548 0.000000 5.311123 5.667120 2.834286 2.217218 2.941991 3.285387 3.912427 1.105680 3.522911 4.646012 5.274267 6.453969 3.875703 2.557349 3.744700 2.214588 3.735160 2.837932 4.296490 3.781192 0.000000 6.450364 6.511295 3.555226 2.194949 4.181792 4.110629 4.877670 1.105686 2.805257 5.613457 6.106703 7.155314 4.347478 2.461346 5.121751 3.742993 4.113695 3.929835 5.431101 4.383998 1.784122 0.000000 4.993514 6.148636 2.945926 2.205074 3.811587 2.811622 4.974761 1.105711 2.788001 4.308734 6.061068 7.365612 3.856782 3.091843 4.467209 3.467295 2.716479 2.449662 5.625096 4.841461 1.786961 1.782017 0.000000 5.787811 4.641043 2.805656 2.206009 4.138205 3.613734 4.423706 3.516313 1.106174 4.568911 4.687536 5.649393 2.424255 2.508071 4.880334 4.698433 3.250649 4.418887 5.478871 3.965687 4.389051 3.808358 3.823671 0.000000 6.643203 6.044171 3.540648 2.200209 4.760454 4.229133 5.178943 2.775765 1.105893 5.538775 5.867314 6.809323 3.683911 2.492313 5.665087 4.928919 3.800604 4.666601 6.079580 4.547455 3.810369 2.581296 3.094748 1.789402 0.000000 5.212468 5.557954 2.884980 2.208859 4.387738 2.969814 5.200575 2.830457 1.106668 4.172683 5.729857 6.934347 3.017934 3.092827 5.025151 4.693717 2.233099 3.525022 6.187474 4.925310 3.843075 3.207997 2.622105 1.787755 1.780522 0.000000 2.065262 2.959363 2.744246 4.176528 3.315694 2.236361 4.201068 5.103174 4.537711 1.119921 3.929775 5.342060 2.398573 4.810901 2.849895 4.180684 2.662494 3.115100 5.045101 4.845691 5.291473 6.116915 5.006868 4.362984 5.642769 4.353614 0.000000 7.112051 2.583855 5.252844 6.013544 4.746536 6.422809 3.520505 7.332581 6.576677 6.229532 2.169436 1.101147 4.558276 5.488256 4.835653 5.637097 7.040456 7.175567 3.822283 3.740077 7.304052 7.912807 8.043949 5.911932 7.259156 7.299237 5.483562 0.000000 7.478199 3.257106 4.893617 5.272283 4.260768 6.308217 2.767522 6.445515 6.000354 6.518214 2.188336 1.104955 4.455612 4.489107 4.699439 4.910681 6.950427 6.914044 2.908661 2.571012 6.349326 6.853330 7.326794 5.505954 6.489725 6.897607 6.006635 1.808631 0.000000 7.133129 3.033307 5.339434 6.111351 4.347668 6.520583 2.993322 7.165185 7.041443 6.403803 2.161497 1.107913 4.984912 5.511397 4.388139 4.994508 7.341646 7.035935 2.751714 3.408724 6.871785 7.757752 7.951600 6.624115 7.695405 7.796947 5.907667 1.790376 1.779334 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:8,9,12,7,5,6,10,4,11,3,1,2/E:(1,2)/CRV:7.3,9.3,11.1,12.1/rA:30O1O1CCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s1s6;s2s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9081008 0.6070508 0.4317596 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= 5886 NPrTT= 29226 LenC2= 5565 LenP2D= 18870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.69D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.227419379084 -541.344546793279 -0.117127414195 -541.453114970113 -0.108568176833 -540.795049233955 0.658065736158 -541.517296764398 -0.722247530443 -541.574268681667 -0.056971917269 -541.577379648701 -0.003110967033 -541.577463909538 -0.000084260837 -541.577474037737 -0.000010128199 -541.577477374252 -0.000003336515 -541.577563347445 -0.000085973192 -541.577563508052 -0.000000160607 -541.577563431500 0.000000076552 -541.577563567556 -0.000000136057 -541.577563570163 -0.000000002607 -541.577563570205 -0.000000000042 -541.577563570247 -0.000000000041 -541.577563570255 -0.000000000008 -541.577563570 18 5.387852819881e+02 -2.712647105954e+03 9.067956442857e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.35D+02 3.61D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 3.29D+01 1.31D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 5.50D-02 1.98D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 2.00D-05 3.95D-04. 38 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 6.30D-10 2.66D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 6.08D-14 3.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.942 2.653 118.533 -1.416 1.055 97.015 167.879 12.745 206.808 -2.092 5.695 167.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230.200S Sun Jan 7 16:47:16 2018 -18.76495 -18.75576 -10.00034 -9.97702 -9.91709 -9.90935 -9.90852 -9.90817 -9.90064 -9.90023 -9.88745 -9.88653 -0.96007 -0.94594 -0.75767 -0.71703 -0.69000 -0.67189 -0.61874 -0.60802 -0.55748 -0.51388 -0.49716 -0.47372 -0.43506 -0.43183 -0.41374 -0.41046 -0.39782 -0.38958 -0.38219 -0.37641 -0.36213 -0.35414 -0.35392 -0.34088 -0.33249 -0.32695 -0.31990 -0.31459 -0.30941 -0.30309 -0.27992 -0.27574 -0.27453 -0.20930 -0.19256 -0.07241 -0.06603 0.06381 0.07400 0.08593 0.09404 0.10353 0.10706 0.11285 0.12032 0.12150 0.13095 0.13566 0.14211 0.14688 0.15191 0.15663 0.16483 0.17249 0.17664 0.18024 0.18603 0.19525 0.19675 0.20873 0.21290 0.22604 0.22958 0.25261 0.25435 0.25868 0.26647 0.26844 0.29786 0.30192 0.30849 0.31344 0.32219 0.32411 0.34131 0.34560 0.37133 0.38020 0.38290 0.39674 0.40521 0.41914 0.43710 0.44041 0.45832 0.46569 0.48156 0.49760 0.50211 0.51645 0.52744 0.55034 0.58084 0.58800 0.61795 0.64489 0.68599 0.71674 0.74066 0.76575 0.80233 0.83035 0.83924 0.86065 0.88140 0.90637 0.91338 0.93611 0.96037 0.96895 1.00208 1.02928 1.04241 1.05426 1.07354 1.08291 1.10101 1.12263 1.12702 1.13466 1.16814 1.19578 1.20803 1.22566 1.26415 1.29119 1.34536 1.35335 1.37949 1.44426 1.63983 1.66734 22.39878 22.44095 22.50992 22.57566 22.60926 22.62657 22.63968 22.66975 22.68459 22.70137 41.51891 41.52589 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.192895 -0.218244 -0.000844 -0.060177 -0.432501 -0.506923 -0.516306 -0.725596 -0.718690 -0.092308 0.240399 -0.768269 0.220490 0.186466 0.231929 0.204883 0.224383 0.243365 0.237587 0.232718 0.216174 0.214125 0.223551 0.215934 0.216450 0.206913 0.188494 0.256616 0.229658 0.242615 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.192895 -0.218244 0.219646 0.126289 0.004312 -0.039175 -0.046001 -0.071746 -0.079393 0.096187 0.240399 -0.039380 0.00000 -6.62044431e-01 -2.23475289e+00 -2.20357003e-01 1.18941537e+02 2.65289210e+00 1.18532897e+02 -1.41614665e+00 1.05490180e+00 9.70148217e+01 -10.8988 -5.4453 -0.0004 -0.0003 0.0002 9.9735 28.4107 39.3017 47.3242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9145 38.9023 47.3099 58.1849 71.2750 79.8879 93.0229 171.1679 184.0029 202.3129 239.1250 243.3401 268.4401 277.9838 339.2796 374.8865 436.1318 449.6721 462.5517 487.6885 560.5087 599.6340 701.7272 736.2938 791.0258 809.7818 894.3096 905.5769 916.9275 945.4323 953.9174 972.8930 997.6635 1009.4057 1033.2485 1065.5208 1097.5280 1120.8334 1146.0463 1169.5386 1181.9208 1186.6004 1205.0718 1235.4822 1243.3410 1301.7277 1312.5498 1331.5269 1338.9489 1345.9990 1368.9119 1372.2160 1377.2418 1393.0483 1397.8538 1426.2394 1430.3749 1443.2596 1456.0818 1459.0404 1465.3635 1476.1562 1484.5985 1489.5428 1632.1745 1639.1318 2890.1917 2951.1952 2958.2895 2961.7747 2969.4480 2974.0326 2977.7494 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