Gaussian 09 GINC-KIMIK2070 CBGUSER 000258820 EM64L-G09RevD.01 21-Feb-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 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,15,16,17,13,14,11,12,7,8,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.1,17.1/rA:37OOO1O1CCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s6;s1s3s5;s2s4s5;s8;s8;s11;s12;s1;s2;s13s14;s15;s16;s6;s7;s7;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-468.inp" -scrdir="/scratch/" chk=000258820.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258820 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 9 15 10 16 9 10 6 7 9 10 7 8 20 21 22 11 12 13 23 14 24 17 25 17 26 18 27 28 19 29 30 31 32 33 34 35 36 37 1.3732 1.4661 1.369 1.4668 1.2055 1.2082 1.5452 1.5301 1.5025 1.5009 1.5086 1.4878 1.1094 1.09 1.0947 1.4022 1.403 1.3978 1.0885 1.3967 1.0926 1.3984 1.0889 1.3991 1.0888 1.513 1.1056 1.1043 1.5132 1.1043 1.1059 1.0884 1.0982 1.1021 1.0958 1.1007 1.0981 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 10 6 6 7 7 9 5 5 7 7 8 5 5 6 6 21 6 6 11 1 1 3 2 2 4 8 8 13 8 8 14 11 11 17 12 12 17 1 1 1 18 18 27 2 2 2 19 19 29 13 13 14 15 15 15 32 32 33 16 16 16 35 35 36 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 9 10 9 10 10 8 20 8 20 20 21 22 21 22 22 11 12 12 3 5 5 4 5 5 13 23 23 14 24 24 17 25 25 17 26 26 18 27 28 27 28 28 19 29 30 29 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.8685 117.9651 119.6485 116.4339 117.4094 117.5092 115.3993 121.3456 115.0942 122.0638 117.8389 111.5441 119.2141 117.5221 120.2068 120.1912 110.6905 120.0661 119.8585 120.0224 123.1367 108.9569 127.9025 122.9896 109.7076 127.2899 119.8082 120.1311 120.0607 119.8596 119.6949 120.4403 120.199 119.8089 119.9922 120.1667 119.8726 119.9603 110.3735 100.356 108.148 113.4453 112.7542 110.963 109.8697 108.4454 100.3566 112.8773 113.402 111.0752 119.9438 120.0236 120.0326 111.7411 111.1115 111.5772 106.7141 107.9547 107.5047 111.2519 111.561 111.4605 107.217 107.4244 107.7052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 15 15 9 9 9 16 16 10 10 10 9 9 10 10 9 9 10 10 6 6 7 7 10 10 6 6 7 7 9 9 8 8 20 20 5 5 7 7 20 20 6 6 12 12 6 6 11 11 8 8 23 23 8 8 24 24 11 11 25 25 12 12 26 26 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 15 15 15 10 10 16 16 16 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 5 18 27 28 4 5 19 29 30 8 20 8 20 21 22 21 22 1 3 1 3 1 3 2 4 2 4 2 4 21 22 21 22 11 12 11 12 11 12 13 23 13 23 14 24 14 24 17 25 17 25 17 26 17 26 14 31 14 31 13 31 13 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1.9413 -178.7284 -73.0037 167.0415 50.77 0.8383 179.6192 -76.9917 46.8081 163.3146 5.6127 145.0802 -140.9136 -1.4461 -139.8157 -1.4117 4.7526 143.1566 -86.4 92.8892 -154.2382 25.0511 60.4566 -120.2541 -175.6051 3.1096 -108.8261 69.8886 36.4432 -144.8421 140.7329 -3.5301 -4.4368 -148.6998 -122.0603 60.5865 -49.9206 132.7262 97.1926 -80.1606 -177.2843 2.6315 0.0645 179.9803 177.1617 -3.6622 -0.1926 178.9835 0.1316 -179.9051 -179.7842 0.1791 0.1251 -179.6324 -179.0448 1.1978 -0.1994 179.7962 179.8373 -0.167 0.0705 -179.9252 179.8277 -0.1679 -49.4895 69.5797 -170.4593 62.2304 -178.7004 -58.7394 -170.5578 -51.4886 68.4724 69.3947 -50.2855 -170.7295 -51.7795 -171.4598 68.0962 -179.2165 61.1032 -59.3408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10222 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.85D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00319 0.00462 0.00591 0.00648 0.00779 0.00882 0.01709 0.01906 0.02018 0.02059 0.02099 0.02105 0.02108 0.02117 0.02123 0.02125 0.02142 0.02307 0.02417 0.02603 0.03140 0.03694 0.04287 0.04537 0.05106 0.05165 0.05542 0.05574 0.05683 0.05730 0.05831 0.05862 0.06221 0.08646 0.09907 0.10921 0.11591 0.11710 0.13726 0.13758 0.15003 0.15730 0.15967 0.15994 0.15996 0.16001 0.16007 0.16014 0.16020 0.16064 0.16083 0.16645 0.19601 0.20126 0.21940 0.21996 0.22098 0.22319 0.23549 0.23741 0.24133 0.24207 0.25086 0.25165 0.25632 0.26163 0.27256 0.29205 0.29854 0.31028 0.31399 0.32351 0.32768 0.33003 0.33059 0.33169 0.33223 0.33360 0.33630 0.33827 0.33886 0.33936 0.33990 0.34139 0.34314 0.34483 0.34577 0.34831 0.34947 0.34978 0.35069 0.35368 0.36242 0.37686 0.41691 0.41815 0.45466 0.45829 0.45939 0.48671 0.50933 0.54137 0.80004 1.01395 RFO step: Lambda=-6.02589168D-08. 1 2 3 0.00136040 0.00000128 0.00000000 0.00000085 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.62188 2.82848 2.62350 2.83062 2.37225 2.37548 2.99966 2.91777 2.84243 2.83460 2.86416 2.83062 2.07242 2.06519 2.06626 2.68307 2.68585 2.66910 2.06924 2.66635 2.07295 2.67187 2.07088 2.67319 2.07086 2.89324 2.08212 2.08663 2.89290 2.08625 2.08156 2.07070 2.08538 2.08348 2.09036 2.08386 2.08552 2.08992 2.03507 2.03288 2.03812 2.00871 2.04435 2.01692 2.08634 2.12767 1.91594 2.18004 1.99915 1.99730 2.03454 2.00498 2.05167 2.08407 2.01434 2.15299 2.06214 2.06800 2.16289 1.93208 2.18611 2.15993 1.95313 2.16847 2.10440 2.09723 2.08156 2.11159 2.08111 2.09049 2.10231 2.08695 2.09391 2.09541 2.09176 2.09601 1.92687 1.80672 1.89382 1.95886 1.94661 1.92518 1.93145 1.89360 1.80360 1.94529 1.95872 1.92535 2.08466 2.09961 2.09890 1.93542 1.93481 1.91373 1.89479 1.89163 1.89239 1.93340 1.93545 1.91386 1.90299 1.88814 1.88882 0.03567 3.11077 -1.53630 2.64714 0.60190 0.01857 3.10062 -1.49425 0.64509 2.68886 0.13914 2.54554 -2.44015 -0.03375 -2.53344 -0.09811 0.07099 2.50632 -1.64753 1.42650 -2.79514 0.27890 0.90575 -2.30341 2.92363 -0.27786 -2.22982 0.85188 0.36091 -2.84058 2.49500 -0.09121 -0.13748 -2.72370 -1.14517 2.00771 0.12949 -3.00081 2.76245 -0.36786 -3.13200 0.01152 -0.00173 -3.14139 3.13114 -0.01050 0.00027 -3.14137 0.00191 3.13829 3.14159 -0.00521 0.00102 -3.13659 -3.14053 0.00505 -0.00059 3.13551 -3.13695 -0.00085 -0.00086 -3.13696 3.13674 0.00064 -0.97000 1.13606 -3.05828 1.03584 -3.14128 -1.05244 -3.07695 -0.97089 1.11795 1.14992 -0.96558 -3.05049 -0.95900 -3.07450 1.12378 -3.12851 1.03918 -1.04573 -0.00004 0.00001 -0.00003 0.00001 -0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00006 -0.00005 -0.00001 0.00003 -0.00077 -0.00055 0.00255 0.00263 0.00275 0.00038 0.00046 -0.00024 -0.00028 -0.00025 -0.00011 -0.00037 0.00018 -0.00009 -0.00063 -0.00036 -0.00016 0.00012 -0.00009 0.00013 -0.00004 0.00018 -0.00047 -0.00026 -0.00046 -0.00037 -0.00049 -0.00039 -0.00002 0.00008 0.00014 -0.00028 0.00000 -0.00042 -0.00092 -0.00097 -0.00079 -0.00083 -0.00062 -0.00067 0.00006 0.00025 0.00011 0.00030 0.00003 0.00015 -0.00002 0.00010 -0.00011 -0.00023 -0.00029 -0.00042 -0.00008 -0.00013 -0.00020 -0.00025 0.00001 0.00008 0.00013 0.00021 0.00009 0.00001 0.00013 0.00006 0.00031 0.00012 0.00018 0.00013 -0.00007 -0.00001 0.00013 -0.00007 -0.00001 -0.00011 -0.00003 -0.00011 -0.00009 -0.00001 -0.00009 -0.00009 -0.00001 -0.00009 2.62177 2.82855 2.62339 2.83069 2.37219 2.37546 2.99962 2.91788 2.84240 2.83463 2.86421 2.83057 2.07246 2.06514 2.06623 2.68311 2.68578 2.66904 2.06922 2.66633 2.07295 2.67185 2.07087 2.67315 2.07086 2.89318 2.08209 2.08664 2.89286 2.08623 2.08157 2.07068 2.08542 2.08346 2.09032 2.08385 2.08551 2.08990 2.03514 2.03298 2.03785 2.00862 2.04446 2.01688 2.08650 2.12771 1.91579 2.18018 1.99915 1.99723 2.03434 2.00476 2.05141 2.08397 2.01482 2.15295 2.06220 2.06799 2.16286 1.93214 2.18610 2.15992 1.95328 2.16834 2.10441 2.09724 2.08154 2.11157 2.08119 2.09042 2.10232 2.08690 2.09395 2.09546 2.09175 2.09597 1.92709 1.80648 1.89382 1.95881 1.94665 1.92519 1.93144 1.89361 1.80361 1.94526 1.95872 1.92537 2.08463 2.09964 2.09890 1.93542 1.93480 1.91387 1.89463 1.89166 1.89237 1.93336 1.93547 1.91392 1.90294 1.88813 1.88885 0.03490 3.11022 -1.53375 2.64977 0.60465 0.01895 3.10108 -1.49449 0.64481 2.68861 0.13903 2.54517 -2.43997 -0.03383 -2.53407 -0.09846 0.07083 2.50644 -1.64762 1.42663 -2.79518 0.27908 0.90527 -2.30366 2.92317 -0.27823 -2.23031 0.85148 0.36089 -2.84050 2.49515 -0.09149 -0.13749 -2.72412 -1.14609 2.00674 0.12871 -3.00165 2.76183 -0.36853 -3.13194 0.01177 -0.00162 -3.14110 3.13117 -0.01035 0.00025 -3.14126 0.00180 3.13805 3.14130 -0.00563 0.00094 -3.13671 -3.14073 0.00480 -0.00058 3.13559 -3.13682 -0.00064 -0.00078 -3.13695 3.13687 0.00070 -0.96969 1.13618 -3.05811 1.03597 -3.14135 -1.05245 -3.07682 -0.97096 1.11795 1.14981 -0.96561 -3.05059 -0.95909 -3.07451 1.12369 -3.12860 1.03917 -1.04582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.005902 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159734e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 9 15 10 16 9 10 6 7 9 10 7 8 20 21 22 11 12 13 23 14 24 17 25 17 26 18 27 28 19 29 30 31 32 33 34 35 36 37 1.3874 1.4968 1.3883 1.4979 1.2553 1.257 1.5874 1.544 1.5041 1.5 1.5156 1.4979 1.0967 1.0929 1.0934 1.4198 1.4213 1.4124 1.095 1.411 1.097 1.4139 1.0959 1.4146 1.0959 1.531 1.1018 1.1042 1.5309 1.104 1.1015 1.0958 1.1035 1.1025 1.1062 1.1027 1.1036 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 10 6 6 7 7 9 5 5 7 7 8 5 5 6 6 21 6 6 11 1 1 3 2 2 4 8 8 13 8 8 14 11 11 17 12 12 17 1 1 1 18 18 27 2 2 2 19 19 29 13 13 14 15 15 15 32 32 33 16 16 16 35 35 36 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 9 10 9 10 10 8 20 8 20 20 21 22 21 22 22 11 12 12 3 5 5 4 5 5 13 23 23 14 24 24 17 25 25 17 26 26 18 27 28 27 28 28 19 29 30 29 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.6006 116.4757 116.7759 115.0906 117.1326 115.5611 119.5382 121.9066 109.7753 124.9072 114.5427 114.4366 116.5705 114.8767 117.5519 119.4082 115.413 123.3571 118.1522 118.4876 123.9246 110.7002 125.2548 123.7546 111.9063 124.2443 120.573 120.1625 119.2645 120.9851 119.2388 119.7761 120.4537 119.5732 119.9724 120.0581 119.8489 120.0925 110.4013 103.5173 108.5077 112.2344 111.5323 110.3048 110.6638 108.4954 103.3385 111.457 112.2264 110.3145 119.4424 120.2989 120.2579 110.8914 110.8562 109.6486 108.5635 108.3822 108.426 110.7756 110.893 109.6562 109.0333 108.1826 108.2217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 15 15 9 9 9 16 16 10 10 10 9 9 10 10 9 9 10 10 6 6 7 7 10 10 6 6 7 7 9 9 8 8 20 20 5 5 7 7 20 20 6 6 12 12 6 6 11 11 8 8 23 23 8 8 24 24 11 11 25 25 12 12 26 26 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 15 15 15 10 10 16 16 16 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 5 18 27 28 4 5 19 29 30 8 20 8 20 21 22 21 22 1 3 1 3 1 3 2 4 2 4 2 4 21 22 21 22 11 12 11 12 11 12 13 23 13 23 14 24 14 24 17 25 17 25 17 26 17 26 14 31 14 31 13 31 13 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 2.0435 178.2342 -88.0233 151.6698 34.4866 1.0641 177.6522 -85.6144 36.9608 154.0606 7.9719 145.8485 -139.8102 -1.9336 -145.1552 -5.6212 4.0674 143.6014 -94.3965 81.7326 -160.1495 15.9796 51.8954 -131.9755 167.5115 -15.9202 -127.7594 48.8089 20.6784 -162.7533 142.9531 -5.2262 -7.8773 -156.0566 -65.6133 115.0332 7.4195 -171.934 158.2769 -21.0766 -179.4504 0.66 -0.0989 -179.9885 179.4011 -0.6014 0.0155 -179.987 0.1092 179.8106 179.9998 -0.2988 0.0586 -179.7132 -179.9389 0.2893 -0.0338 179.6513 -179.734 -0.0489 -0.0494 -179.7346 179.7218 0.0366 -55.5771 65.0914 -175.2267 59.3493 -179.9822 -60.3004 -176.2963 -55.6278 64.0541 65.8854 -55.3238 -174.7801 -54.9467 -176.1559 64.3879 -179.2503 59.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:18,19,15,16,17,13,14,11,12,7,8,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.1,17.1/rA:37OOO1O1CCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s6;s1s3s5;s2s4s5;s8;s8;s11;s12;s1;s2;s13s14;s15;s16;s6;s7;s7;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084912 0.000000 2.269075 3.448325 0.000000 3.806587 2.266120 4.674098 0.000000 2.341685 2.347906 2.436393 2.431034 0.000000 3.260541 3.762520 3.446977 2.951851 1.545234 0.000000 3.707722 3.428808 3.015964 3.241944 1.530100 1.508608 0.000000 3.451354 4.938818 3.692570 4.269723 2.644475 1.487817 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7.557426 7.112022 9.519438 9.182455 4.722173 5.190377 1.810115 0.000000 6.215140 8.518367 6.218501 8.121861 6.448798 5.443626 6.466097 3.946978 6.161187 7.670184 3.446405 3.441854 2.182448 2.182640 6.385573 9.844584 1.095767 5.197505 10.855377 5.949691 7.382413 6.314584 4.341886 4.346443 2.514197 2.516202 7.139407 6.960834 9.785048 10.225518 0.000000 2.716658 5.536369 4.041113 6.300173 4.628944 4.853272 5.711047 4.162099 3.641003 5.422922 4.222806 4.131049 4.262684 4.176372 2.183310 6.705302 4.243797 1.103537 8.005146 5.457661 6.711653 5.794258 4.720106 4.574197 4.787348 4.650116 2.552156 3.107976 6.824856 6.639256 4.757894 0.000000 2.791357 5.588647 2.904527 6.472883 4.308872 4.584553 5.073926 3.845032 3.069175 5.448368 3.363493 4.325732 3.444472 4.393482 2.182105 6.959517 3.985701 1.102529 8.030669 5.467979 6.148215 4.831305 3.533654 5.066614 3.674509 5.170966 3.111440 2.518938 7.291983 6.980545 4.545493 1.791100 0.000000 3.441735 6.220307 4.169689 7.450640 5.543586 6.049318 6.570055 5.425781 4.213882 6.393484 5.119815 5.677826 5.088694 5.653837 2.169476 7.398569 5.366240 1.106173 8.601141 6.817035 7.597791 6.420110 5.314833 6.244716 5.267616 6.209140 2.540588 2.555776 7.741943 7.157048 5.737576 1.792016 1.791693 0.000000 5.634465 2.802132 5.956872 2.851979 4.296262 5.326604 4.717552 6.772339 5.220518 3.046818 7.621052 7.540246 8.985758 8.917676 6.853431 2.181083 9.571189 8.108530 1.102729 5.117103 4.170738 5.470506 7.369136 7.201517 9.708410 9.594634 6.952548 6.879284 2.512261 3.110396 10.654939 8.269380 8.228279 8.998595 0.000000 5.406717 2.720360 5.572625 3.997504 4.618646 5.990875 5.233164 7.304044 5.050523 3.614245 7.925094 8.201178 9.253630 9.491858 6.328076 2.183229 9.970523 7.738843 1.103608 6.072302 4.936338 5.734162 7.533060 8.025920 9.848604 10.242793 6.364813 6.125315 3.107029 2.552965 11.021057 8.097149 7.920622 8.480702 1.796586 0.000000 6.280033 3.445031 6.931283 4.143001 5.538666 6.734085 6.253970 8.094077 6.174124 4.200982 8.946281 8.762459 10.256721 10.097180 7.287753 2.169244 10.784976 8.682356 1.105938 6.538078 5.852489 6.964551 8.724058 8.367929 10.976235 10.708388 7.133778 7.296134 2.556596 2.537715 11.840425 8.854406 8.994417 9.447859 1.788916 1.790070 0.000000 0.6251268 0.2399738 0.2048006 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10180 LenP2D= 32759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.02D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -881.730010726187 -881.671259697244 0.058751028943 -881.974964834135 -0.303705136891 -882.004972838579 -0.030008004444 -882.127942901799 -0.122970063221 -882.133634919123 -0.005692017323 -882.134022304643 -0.000387385521 -882.134140450546 -0.000118145902 -882.134153201455 -0.000012750909 -882.134286354937 -0.000133153482 -882.134286247986 0.000000106951 -882.134286831075 -0.000000583089 -882.134286960091 -0.000000129015 -882.134286991057 -0.000000030966 -882.134286993036 -0.000000001979 -882.134286993075 -0.000000000040 -882.134286993068 0.000000000007 -882.134286993 17 8.788652304330e+02 -5.010839055281e+03 1.774390038165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03363406e-01 -4.15010439e-01 1.39680097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007245078 0.008180504 0.017040106 -0.005763504 -0.014572227 -0.014087229 -0.012522495 -0.019775552 -0.066102962 0.009176657 0.048127830 0.049985990 0.000053205 0.004084021 0.001720763 0.000940534 0.007486795 0.009652256 0.001047228 0.010224837 -0.012822550 0.006733751 0.000554829 -0.004218958 0.010704452 0.024024646 0.046495364 -0.017674499 -0.033658361 -0.037243470 -0.000823057 0.003039898 -0.003307880 0.004600999 -0.002621274 0.006798014 -0.007751390 0.004849506 -0.005854506 -0.001955997 -0.006109239 0.006778864 0.006346769 -0.004667357 0.006905745 0.003147830 -0.010476168 -0.000329138 -0.009986279 -0.003636116 0.001953977 -0.010726059 -0.001619811 -0.006659668 0.004135086 0.010633638 -0.000903127 0.005646372 -0.005123347 -0.006428607 0.003977801 0.002516118 0.004355198 -0.002057969 -0.005699182 0.002208705 0.001968363 0.003457406 -0.003213474 0.000881439 0.000758349 0.000948806 -0.003929775 0.001762695 -0.002309131 -0.001222214 -0.003707078 0.003441621 -0.001390835 -0.006503151 -0.004132260 -0.000714889 -0.002994951 -0.000070424 0.002837425 0.000354446 0.000423541 0.005651090 0.003447347 0.004421624 -0.004885335 -0.001697352 0.000642039 -0.000097262 0.000314813 0.003788140 0.001409184 -0.000286735 -0.000582346 0.000611311 -0.006756834 0.001029559 -0.000994858 0.000389469 0.002181912 -0.000208481 -0.002784554 -0.004315199 0.005590324 -0.001517857 0.001808706 0.066102962 0.012862154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.152753366638 -882.152777915291 -0.000024548653 -882.152777865570 0.000000049721 -882.152777973044 -0.000000107474 -882.152778006744 -0.000000033700 -882.152778010991 -0.000000004248 -882.152778011178 -0.000000000186 -882.152778011204 -0.000000000026 -882.152778011208 -0.000000000004 -882.152778011 9 8.778826218248e+02 -4.966714296411e+03 1.753005083169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13241 0.85923 0.95222 0.90381 1.24678 0.98187 1.18407 0.45428 0.15841 0.37956 1.13241 0.85925 0.95308 0.89705 1.00340 1.19074 1.21887 0.19850 0.37232 0.43076 1.13252 0.85914 0.97358 0.86668 1.02652 1.30136 1.04955 0.36034 0.43970 0.24100 1.13252 0.85916 0.97370 0.85788 1.27745 1.06467 1.03790 0.42615 0.30994 0.31574 1.17419 0.81393 0.72913 0.54381 0.86102 0.86091 0.92396 0.03819 -0.02139 0.05964 1.17428 0.81401 0.73472 0.62478 0.85721 0.86838 0.91246 0.03776 0.14399 0.18397 1.17424 0.81424 0.73521 0.62969 0.91034 0.86848 0.89990 0.22494 0.17351 0.13484 1.17438 0.81393 0.75626 0.42313 0.87431 0.79285 0.92476 -0.12125 0.14682 -0.31456 1.17460 0.81377 0.80154 0.27927 0.75363 0.86239 0.82690 0.14987 0.04609 0.08265 1.17461 0.81384 0.80550 0.21828 0.86871 0.78603 0.79021 0.04063 0.10919 0.13770 1.17438 0.81400 0.75105 0.57462 0.89658 0.78027 0.93892 0.06562 0.22054 0.17891 1.17439 0.81402 0.75225 0.55956 0.90495 0.78252 0.92284 0.13548 0.23203 0.14197 1.17441 0.81413 0.75466 0.52766 0.90049 0.77639 0.92875 0.07966 0.22746 0.06716 1.17441 0.81414 0.75441 0.52861 0.89377 0.77594 0.93529 0.03395 0.21131 0.11472 1.17445 0.81417 0.75138 0.60890 0.91658 0.69473 0.96133 0.09811 0.07631 0.16507 1.17445 0.81418 0.75166 0.60711 0.68904 0.95824 0.92465 0.04513 0.15609 0.13677 1.17442 0.81417 0.75522 0.53438 0.91153 0.77951 0.91084 0.15716 0.23173 -0.02483 1.17423 0.81439 0.72757 0.67892 0.85954 0.92460 0.93481 0.11392 0.20585 0.22878 1.17423 0.81440 0.72771 0.67622 0.90189 0.90709 0.90991 0.18045 0.18866 0.18783 0.50988 0.19597 0.51104 0.21973 0.50884 0.21439 0.51476 0.24012 0.51580 0.24741 0.51614 0.25538 0.51616 0.25741 0.51615 0.26243 0.51035 0.25651 0.51036 0.25481 0.51589 0.25971 0.51589 0.25492 0.50810 0.26107 0.50809 0.23646 0.50730 0.28107 0.50839 0.24146 0.50837 0.26149 0.50704 0.27456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.252629 -0.256362 -0.250394 -0.255128 0.016612 -0.351565 -0.565395 0.529390 0.209281 0.255303 -0.394887 -0.420031 -0.250749 -0.236555 -0.261014 -0.257316 -0.244122 -0.662611 -0.668393 0.294157 0.269225 0.276771 0.245113 0.236790 0.228483 0.226427 0.221419 0.233144 0.234831 0.224407 0.229189 0.230831 0.255455 0.211634 0.250145 0.230139 0.218404 0.00000 2.45844768e-01 -7.04144622e-01 2.42563039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6249 -1.7898 0.6165 1.9934 -93.9224 -106.9812 -114.1110 0.3099 -1.8413 -4.2835 11.0824 -1.9763 -9.1061 0.3099 -1.8413 -4.2835 18.7804 -16.6287 27.0947 -7.2571 -18.3920 3.6291 -31.6531 13.7306 -15.3890 -7.3002 -4374.8461 -1488.8541 -802.5635 -114.4001 186.8248 -199.1895 -111.5119 139.4561 -133.9922 -1174.9855 -935.0241 -412.3139 -75.0016 42.7481 -74.5797 0 -882.152778 5.172E-9 2.305E-5 8.2395052,-1.4693294,-6.7701758,0.2304245,-1.3689839,-3.1846773 C01 [X(C15H18O4)] 0.2458448 -0.7041446 0.242563 @ 0.000036040 0.000017542 -0.000056662 -0.000016432 0.000043439 0.000016339 0.000035508 -0.000002298 0.000036438 -0.000011831 -0.000015399 -0.000013877 0.000015500 -0.000002291 -0.000029287 -0.000044997 -0.000035920 -0.000046385 0.000007719 0.000072518 -0.000071626 0.000012512 0.000016079 0.000080721 -0.000061893 -0.000007770 0.000043599 0.000029024 -0.000011619 -0.000005913 -0.000037846 -0.000000166 -0.000025096 0.000016265 -0.000002179 -0.000036084 0.000025494 0.000002895 0.000011211 -0.000004770 0.000001168 -0.000029219 -0.000043746 0.000004883 0.000009503 0.000005142 0.000002581 0.000006125 0.000000644 0.000004759 0.000010249 0.000033214 -0.000038782 -0.000027280 0.000009104 -0.000016673 0.000009879 0.000008520 -0.000005658 0.000014726 0.000006196 -0.000020273 0.000048861 -0.000009190 -0.000034404 0.000020075 0.000001491 -0.000014964 0.000003766 -0.000011400 0.000001518 0.000004705 0.000003465 0.000009121 -0.000002391 0.000001128 -0.000004191 -0.000005129 -0.000003971 0.000006541 0.000008926 0.000007822 -0.000004896 0.000000437 0.000003179 0.000002444 -0.000003303 0.000002949 -0.000002491 0.000003373 0.000007987 0.000000040 -0.000001870 -0.000006532 0.000012930 0.000004168 0.000000227 -0.000000938 0.000011654 -0.000004393 0.000012903 0.000004171 -0.000002711 -0.000002468 -0.000001120 -0.000002394 0.000006044 0.000006064 -0.000007026 0.000005975 0.000000254 244.15809999999988 AuxInfo=1/0/N:18,19,15,16,17,13,14,11,12,7,8,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.1,17.1/rA:37OOO1O1CCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s6;s1s3s5;s2s4s5;s8;s8;s11;s12;s1;s2;s13s14;s15;s16;s6;s7;s7;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000258820 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,15,16,17,13,14,11,12,7,8,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.1,17.1/rA:37OOO1O1CCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s6;s1s3s5;s2s4s5;s8;s8;s11;s12;s1;s2;s13s14;s15;s16;s6;s7;s7;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1678.inp" -scrdir="/scratch/" chk=000258820-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 000258820 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 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| 0.000151 0.000051 0.105646 0.028369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.310012e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.6737689341 226 528 226 70 70 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:18,19,15,16,17,13,14,11,12,7,8,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.1,17.1/rA:37OOO1O1CCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s6;s1s3s5;s2s4s5;s8;s8;s11;s12;s1;s2;s13s14;s15;s16;s6;s7;s7;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.888841 0.000000 2.333448 3.746913 0.000000 4.059408 2.333854 4.806462 0.000000 2.379668 2.394007 2.453191 2.439735 0.000000 3.364100 3.818812 3.362681 2.927557 1.587353 0.000000 3.769704 3.605727 2.971960 3.061204 1.544018 1.515646 0.000000 3.579003 4.955403 3.553211 4.307157 2.697553 1.497899 2.671932 0.000000 1.387442 2.798667 1.255340 3.753127 1.504148 2.633134 2.600913 3.062892 0.000000 2.961822 1.388295 3.654314 1.257048 1.500006 2.605586 2.575389 3.897755 2.595600 0.000000 3.987149 5.713471 3.268784 5.436340 3.409075 2.568732 3.150357 1.419817 3.296781 4.831150 0.000000 4.185751 5.695325 4.737704 4.827521 3.722916 2.504541 3.926305 1.421293 4.087695 4.626925 2.441511 0.000000 4.855829 6.947428 4.296901 6.705970 4.728111 3.854811 4.560520 2.459848 4.421338 6.116012 1.412428 2.816335 0.000000 5.023111 6.933843 5.500406 6.223348 4.961087 3.814450 5.128834 2.464901 5.041369 5.957260 2.825149 1.410970 2.442632 0.000000 1.496765 4.074569 2.774485 5.531304 3.773584 4.683986 5.024292 4.584438 2.454597 4.403084 4.641693 5.104348 5.201401 5.621447 0.000000 4.191808 1.497899 5.218537 2.770457 3.782254 5.053368 4.862801 6.265812 4.286861 2.454637 7.138911 6.861322 8.368627 8.134020 5.257062 0.000000 5.321031 7.489405 5.320214 7.047630 5.378676 4.347980 5.391163 2.851220 5.185415 6.601559 2.453243 2.447728 1.413895 1.414594 5.668927 8.818222 0.000000 2.486371 5.351929 3.362506 6.415528 4.495478 4.952419 5.532833 4.372769 3.241467 5.387868 4.193561 4.674889 4.341727 4.812433 1.531034 6.597336 4.655241 0.000000 5.364867 2.491105 5.870886 3.326437 4.487918 5.728208 5.183906 7.087699 5.137191 3.222363 7.887263 7.838673 9.211144 9.170136 6.432371 1.530859 9.794293 7.795616 0.000000 3.986999 3.969244 4.361566 2.448725 2.213671 1.096677 2.209236 2.192153 3.480032 2.615238 3.473980 2.666092 4.633995 4.065085 5.395106 4.958960 4.876643 5.710880 5.623085 0.000000 4.616589 3.771556 3.906498 2.837619 2.255624 2.241388 1.092850 3.554205 3.505262 2.707506 4.135747 4.676838 5.527740 5.944303 5.937515 4.786297 6.305563 6.558510 4.830880 2.480520 0.000000 4.042646 4.270544 2.591979 4.106967 2.236056 2.262797 1.093418 2.924430 2.714550 3.464804 2.874735 4.320628 4.236042 5.326030 5.062409 5.610527 5.297233 5.458054 5.868610 3.151168 1.848103 0.000000 4.079875 5.578365 2.726209 5.520311 3.314222 2.810194 2.822095 2.185685 3.097257 4.803966 1.094995 3.440000 2.169343 3.920047 4.688298 7.041240 3.438785 4.440041 7.632849 3.840643 3.802225 2.197979 0.000000 4.410998 5.529417 5.319552 4.378390 3.853962 2.688548 4.198080 2.178642 4.461286 4.413682 3.435415 1.096959 3.913293 2.175188 5.473439 6.514702 3.440268 5.226358 7.525972 2.410970 4.774729 4.822307 4.348435 0.000000 5.497156 7.660039 4.601551 7.592270 5.469309 4.738841 5.208628 3.448322 4.991770 6.919423 2.173401 3.912177 1.095860 3.437403 5.633802 9.122009 2.179024 4.689550 9.908223 5.596263 6.177224 4.679481 2.488557 5.009136 0.000000 5.757715 7.636918 6.492125 6.820557 5.823877 4.679274 6.075794 3.454011 5.945462 6.667164 3.920978 2.175058 3.438092 1.095852 6.310654 8.734952 2.180937 5.446058 9.838944 4.743393 6.829723 6.358640 5.015890 2.501160 4.346625 0.000000 2.055537 4.179396 3.758033 5.772456 4.405438 5.386793 5.797829 5.384968 3.266441 4.712977 5.610718 5.735524 6.146059 6.263222 1.101809 5.112166 6.458328 2.198794 6.402031 5.948413 6.627518 5.965441 5.729568 5.940440 6.631422 6.823288 0.000000 2.123395 4.226155 2.446606 5.923990 4.021038 5.094280 5.118827 5.091919 2.566638 4.706358 4.943220 5.831100 5.562269 6.367419 1.104195 5.428507 6.248795 2.191865 6.418123 5.909114 6.005715 4.981316 4.745196 6.284162 5.833874 7.149837 1.810412 0.000000 4.513592 2.124074 5.806975 2.461614 4.030529 5.040324 5.109207 6.241619 4.733876 2.578279 7.284863 6.637101 8.475027 7.925873 5.678490 1.103996 8.765424 6.893603 2.190616 4.724023 4.987696 5.994230 7.335570 6.126692 9.321125 8.416314 5.479146 6.035791 0.000000 4.259542 2.053860 5.464448 3.763561 4.424213 5.788238 5.646706 6.863538 4.594431 3.272603 7.655362 7.419994 8.808858 8.606191 5.057820 1.101515 9.244189 6.483101 2.198314 5.789678 5.700686 6.296692 7.557427 7.112022 9.519438 9.182455 4.722172 5.190377 1.810115 0.000000 6.215139 8.518368 6.218500 8.121861 6.448798 5.443626 6.466096 3.946978 6.161187 7.670184 3.446405 3.441854 2.182448 2.182640 6.385573 9.844584 1.095767 5.197504 10.855377 5.949690 7.382412 6.314584 4.341886 4.346444 2.514196 2.516203 7.139406 6.960833 9.785048 10.225518 0.000000 2.716657 5.536369 4.041113 6.300173 4.628945 4.853272 5.711047 4.162099 3.641003 5.422922 4.222807 4.131049 4.262684 4.176373 2.183310 6.705302 4.243798 1.103536 8.005147 5.457661 6.711653 5.794258 4.720106 4.574198 4.787348 4.650118 2.552156 3.107975 6.824856 6.639255 4.757894 0.000000 2.791356 5.588648 2.904526 6.472883 4.308872 4.584552 5.073926 3.845031 3.069175 5.448368 3.363492 4.325732 3.444471 4.393482 2.182106 6.959517 3.985701 1.102530 8.030669 5.467979 6.148214 4.831304 3.533653 5.066614 3.674508 5.170967 3.111441 2.518938 7.291982 6.980545 4.545493 1.791101 0.000000 3.441735 6.220307 4.169689 7.450640 5.543587 6.049317 6.570055 5.425781 4.213882 6.393484 5.119816 5.677826 5.088694 5.653837 2.169476 7.398568 5.366241 1.106173 8.601141 6.817035 7.597791 6.420111 5.314834 6.244716 5.267616 6.209140 2.540588 2.555775 7.741942 7.157048 5.737576 1.792015 1.791694 0.000000 5.634465 2.802131 5.956871 2.851979 4.296261 5.326604 4.717552 6.772338 5.220517 3.046817 7.621051 7.540246 8.985758 8.917676 6.853430 2.181083 9.571189 8.108530 1.102729 5.117104 4.170737 5.470506 7.369136 7.201517 9.708409 9.594634 6.952547 6.879284 2.512262 3.110397 10.654938 8.269379 8.228278 8.998595 0.000000 5.406718 2.720359 5.572626 3.997504 4.618646 5.990876 5.233165 7.304044 5.050523 3.614245 7.925094 8.201179 9.253630 9.491858 6.328077 2.183230 9.970524 7.738843 1.103608 6.072303 4.936338 5.734162 7.533061 8.025921 9.848604 10.242794 6.364813 6.125316 3.107029 2.552965 11.021057 8.097149 7.920622 8.480702 1.796585 0.000000 6.280033 3.445030 6.931283 4.143001 5.538666 6.734085 6.253970 8.094076 6.174124 4.200981 8.946281 8.762459 10.256720 10.097180 7.287753 2.169243 10.784976 8.682355 1.105937 6.538079 5.852489 6.964551 8.724058 8.367928 10.976234 10.708388 7.133777 7.296134 2.556596 2.537715 11.840425 8.854405 8.994416 9.447859 1.788916 1.790069 0.000000 C15H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:18,19,15,16,17,13,14,11,12,7,8,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.1,17.1/rA:37OOO1O1CCCC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s6;s1s3s5;s2s4s5;s8;s8;s11;s12;s1;s2;s13s14;s15;s16;s6;s7;s7;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6251268 0.2399738 0.2048006 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= 11325 NPrTT= 57744 LenC2= 10180 LenP2D= 32759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.02D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -881.753471190287 -881.603142168485 0.150329021801 -881.948054912135 -0.344912743649 -882.070390956654 -0.122336044519 -882.145298095228 -0.074907138574 -882.152222965406 -0.006924870177 -882.152508289238 -0.000285323832 -882.152721527929 -0.000213238690 -882.152741082131 -0.000019554202 -882.152775365680 -0.000034283549 -882.152774866787 0.000000498893 -882.152775944709 -0.000001077922 -882.152776041765 -0.000000097056 -882.152776064310 -0.000000022545 -882.152776068542 -0.000000004232 -882.152776068670 -0.000000000128 -882.152776068695 -0.000000000025 -882.152776068713 -0.000000000018 -882.152776069 18 8.778825788490e+02 -4.966714299088e+03 1.753005175236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859088. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.13D+02 1.00D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.04D+02 2.86D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.74D-01 6.32D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.31D-05 8.46D-04. 71 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.45D-08 1.40D-05. 5 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.51D-12 8.60D-08. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 6.38D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.129 -6.137 144.122 2.979 5.973 148.406 339.482 -22.083 251.745 -3.348 38.010 314.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2876.500S 2018-02-21T19:51:54.000+01:00 -18.80680 -18.80139 -18.76089 -18.75876 -10.03456 -10.03128 -9.95821 -9.95281 -9.94889 -9.93310 -9.92102 -9.91978 -9.90749 -9.90711 -9.90672 -9.90625 -9.90458 -9.89514 -9.88830 -1.01130 -1.00302 -0.93182 -0.92726 -0.81762 -0.77367 -0.70990 -0.69792 -0.68467 -0.67494 -0.63565 -0.59802 -0.57782 -0.56309 -0.54741 -0.52843 -0.51729 -0.48908 -0.48307 -0.46588 -0.44162 -0.42395 -0.41785 -0.41246 -0.40812 -0.40196 -0.39715 -0.39440 -0.39344 -0.37521 -0.37089 -0.36041 -0.35341 -0.34981 -0.34648 -0.33625 -0.33067 -0.32636 -0.32013 -0.31109 -0.30202 -0.29728 -0.28947 -0.28600 -0.27465 -0.25907 -0.24952 -0.24126 -0.22650 -0.22276 -0.21419 -0.05941 -0.05218 -0.03812 -0.03069 0.04760 0.04999 0.08172 0.08913 0.09606 0.09768 0.09987 0.10512 0.10719 0.11340 0.11824 0.12969 0.13301 0.13820 0.14026 0.15429 0.15541 0.15886 0.16346 0.16454 0.16924 0.17380 0.18498 0.19048 0.19403 0.20273 0.20385 0.20727 0.21803 0.22408 0.22944 0.23992 0.24181 0.24805 0.25218 0.26045 0.26581 0.27404 0.27485 0.27822 0.28425 0.29587 0.30187 0.30374 0.31402 0.32379 0.33032 0.34451 0.35138 0.35615 0.35678 0.36270 0.37158 0.37743 0.38512 0.38969 0.39273 0.39642 0.40655 0.41214 0.41752 0.42193 0.43011 0.44110 0.44667 0.45704 0.45949 0.47390 0.47964 0.48344 0.49769 0.51307 0.51678 0.54232 0.54758 0.57939 0.58122 0.58851 0.59758 0.61171 0.63014 0.66071 0.68175 0.69765 0.71507 0.73636 0.75732 0.77264 0.80767 0.82309 0.83662 0.84084 0.85695 0.86870 0.87830 0.89280 0.89906 0.91244 0.92497 0.92706 0.93753 0.94388 0.95315 0.98027 0.99460 1.01203 1.02307 1.03844 1.05789 1.06893 1.08477 1.08982 1.09264 1.10177 1.12106 1.13140 1.13768 1.16996 1.18623 1.20890 1.22996 1.24436 1.26117 1.29656 1.31710 1.31842 1.36347 1.40617 1.49876 1.68861 1.73330 1.76835 1.81884 22.29664 22.39238 22.48574 22.49762 22.53712 22.54600 22.55584 22.59055 22.61135 22.62260 22.63118 22.66878 22.68665 22.70675 22.77928 41.51194 41.53383 41.56256 41.58891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.252557 -0.256361 -0.250414 -0.255158 0.016410 -0.351490 -0.565342 0.529194 0.209280 0.255436 -0.394683 -0.419994 -0.250760 -0.236510 -0.260979 -0.257354 -0.244120 -0.662493 -0.668379 0.294162 0.269232 0.276739 0.245054 0.236766 0.228470 0.226409 0.221408 0.233111 0.234822 0.224409 0.229184 0.230807 0.255405 0.211611 0.250138 0.230140 0.218407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.252557 -0.256361 -0.250414 -0.255158 0.016410 -0.057327 -0.019371 0.529194 0.209280 0.255436 -0.149629 -0.183228 -0.022290 -0.010100 0.193540 0.201876 -0.014935 0.035330 0.030306 0.00000 1.50696269e-01 6.15606568e-01 -4.61744334e-01 2.21128588e+02 -6.13749735e+00 1.44122391e+02 2.97886016e+00 5.97258291e+00 1.48406147e+02 -10.1560 -4.1188 0.0006 0.0010 0.0010 8.8038 19.8289 25.7725 35.7801 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5291 25.6347 35.7485 41.6215 46.3959 68.7991 79.2101 89.5596 93.2224 134.4883 160.5886 186.6337 205.7158 217.6303 238.6861 288.6888 307.4094 323.4203 351.2044 389.0885 403.6336 404.0738 425.9209 448.0921 490.3576 533.6566 573.0243 616.1495 655.0982 693.6311 698.6169 706.2767 744.6897 760.6277 778.4410 791.3943 805.0740 816.7304 820.4140 841.9014 849.2845 910.8865 919.6538 954.4630 974.7897 984.6177 990.7000 994.8183 1009.5004 1019.4210 1032.0586 1059.9046 1087.2064 1093.8895 1096.7461 1097.9669 1114.2968 1149.8087 1156.3999 1158.9335 1173.4807 1196.4741 1223.6369 1257.6049 1275.9086 1276.0810 1305.6105 1327.9059 1353.8196 1357.7975 1374.0658 1390.7175 1392.8318 1395.2375 1441.1825 1454.6087 1456.2737 1458.7637 1461.1809 1463.4234 1482.4090 1485.2439 1492.7924 1589.3663 1609.7730 1615.9412 1623.6384 2992.7920 2993.1470 3028.8865 3031.4702 3088.3394 3088.4654 3093.7731 3095.0755 3110.0450 3118.0812 3119.2153 3120.6821 3121.1164 3127.5696 3140.5316 3152.6428 3165.2730 3216.3357 3.9916 3.1313 2.7664 3.7339 4.0103 4.1214 5.1161 4.7284 6.3879 4.1931 2.3507 4.5395 1.4035 2.1387 1.8108 3.0258 2.6471 3.3972 4.5800 4.9680 3.4833 3.0217 6.3039 3.6421 4.3363 3.2918 4.0147 6.4026 5.0428 4.9130 3.4384 2.0080 2.7915 3.4065 2.0343 3.0103 1.5804 1.9251 2.0222 4.6565 1.2666 1.8666 1.4561 2.0841 1.4068 2.1485 5.4805 1.3428 2.5417 3.2833 2.2897 1.8723 1.7987 1.4781 2.1161 2.1015 1.6833 2.4476 1.7019 2.0627 1.0594 1.1256 2.0830 3.1780 1.1250 1.1224 2.4892 1.4767 1.3083 1.4216 3.6502 1.2352 1.2350 2.4718 1.7179 1.1435 1.1058 1.3379 1.0457 1.0429 1.0536 1.0513 2.4107 5.9252 9.8629 6.0214 9.3563 1.0364 1.0361 1.0593 1.0596 1.0973 1.0972 1.1035 1.1031 1.0564 1.0882 1.1057 1.0870 1.1060 1.0873 1.0925 1.0954 1.1010 1.1158 0.0009 0.0012 0.0021 0.0038 0.0051 0.0115 0.0189 0.0223 0.0327 0.0447 0.0357 0.0932 0.0350 0.0597 0.0608 0.1486 0.1474 0.2094 0.3328 0.4431 0.3344 0.2907 0.6738 0.4309 0.6143 0.5523 0.7767 1.4321 1.2751 1.3927 0.9888 0.5902 0.9121 1.1612 0.7263 1.1108 0.6035 0.7566 0.8019 1.9446 0.5383 0.9125 0.7256 1.1186 0.7876 1.2272 3.1692 0.7830 1.5261 2.0103 1.4369 1.2393 1.2527 1.0421 1.4997 1.4927 1.2315 1.9065 1.3409 1.6323 0.8596 0.9494 1.8376 2.9614 1.0790 1.0768 2.5000 1.5342 1.4128 1.5442 4.0605 1.4075 1.4116 2.8350 2.1022 1.4256 1.3817 1.6774 1.3154 1.3160 1.3641 1.3663 3.1652 8.8186 15.0586 9.2640 14.5323 5.4694 5.4692 5.7257 5.7372 6.1664 6.1663 6.2230 6.2262 6.0201 6.2334 6.3382 6.2372 6.3477 6.2662 6.3484 6.4144 6.4994 6.8008 0.8165 0.1829 0.7009 0.6826 0.6195 0.6364 1.3622 2.3273 0.3590 0.5008 2.1494 1.4313 2.6141 2.8097 1.3415 2.4790 13.9425 19.8818 4.4279 7.4135 2.7928 2.1630 0.6070 2.1501 5.7488 18.0297 1.8094 0.1616 18.5272 7.1772 9.6211 74.9404 2.1046 2.5491 27.0181 15.7328 8.5370 6.8031 0.7409 2.8238 0.4137 4.2680 2.0225 1.4356 1.0191 33.7845 0.1395 0.6196 49.7591 24.9698 4.5144 117.6489 74.1273 17.8349 19.5061 21.9808 75.0131 141.7480 24.8947 137.2908 3.9051 0.9688 107.9415 267.5784 5.1012 6.6778 81.5194 13.3839 5.4967 8.9327 9.8585 26.5669 16.6359 6.7638 3.4158 11.3206 27.5056 20.6446 17.5520 15.4420 20.4281 14.0661 11.9329 8.3715 255.9751 10.5643 49.9844 20.5615 17.7153 30.5781 29.8401 34.9474 37.8171 0.6621 0.6623 5.8841 2.7509 28.1954 2.3583 30.2742 0.4983 23.9295 31.0200 16.2429 1.3955 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.07 -0.03 -0.03 -0.02 -0.07 0.05 0.00 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