Gaussian 09 GINC-KIMIK2066 CBGUSER 000028922 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:12,13,5,6,17,18,15,16,10,9,8,11,7,14,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;;s8s9;s1s9;s5;s6;s1s3s8;s9;s11;s15;s16s17;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17915.inp" -scrdir="/scratch/" chk=000028922.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 11 12 12 12 13 13 13 15 15 16 16 17 17 18 11 14 7 14 5 6 7 12 19 20 13 21 22 8 10 14 10 11 15 23 16 24 25 26 27 28 29 17 30 18 31 18 32 33 1.4085 1.3921 1.2363 1.2263 1.461 1.4572 1.3981 1.5193 1.0951 1.0957 1.5193 1.0961 1.0933 1.468 1.3382 1.4801 1.4547 1.3912 1.397 1.0858 1.3935 1.0951 1.0946 1.0942 1.09 1.0952 1.0949 1.3979 1.0872 1.3931 1.0856 1.3967 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 4 4 4 12 12 19 4 4 4 13 13 21 2 2 4 7 7 10 10 10 11 8 8 9 1 1 9 5 5 5 24 24 25 6 6 6 27 27 28 1 1 3 9 9 17 11 11 18 15 15 18 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 6 7 7 12 19 20 19 20 20 13 21 22 21 22 22 4 8 8 10 14 14 11 15 15 9 23 23 9 16 16 24 25 26 25 26 26 27 28 29 28 29 29 3 8 8 17 30 30 18 31 31 18 32 32 17 33 33 121.8409 115.6137 122.1912 122.1951 111.1864 109.7316 108.4898 111.0064 108.7793 107.5374 111.1788 108.9883 110.9809 109.9272 109.5058 106.1318 124.114 118.282 117.6006 116.223 122.0434 121.7336 118.9291 122.2183 118.8526 120.2677 121.8852 117.8377 120.541 117.6838 121.7752 111.0675 111.241 110.3298 107.6914 108.2109 108.1803 113.2087 110.8761 109.9175 107.2126 107.7412 107.671 121.3921 116.6877 121.9202 120.026 120.8281 119.1459 119.0062 120.8659 120.1279 120.3089 119.8349 119.8562 120.0311 120.0318 119.937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 4 4 7 7 14 14 7 7 10 10 11 11 15 15 10 10 15 15 10 10 11 11 1 1 9 9 9 9 30 30 11 11 31 31 15 15 32 32 1 1 1 1 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 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 16 3 8 12 19 20 12 19 20 13 21 22 13 21 22 2 8 2 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 14 10 14 9 23 9 23 1 3 1 3 8 23 8 23 1 16 1 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 0.011 -179.9829 179.9434 -0.0028 -89.9981 33.195 150.4201 89.9953 -146.8117 -29.5865 -90.0042 31.3192 147.8486 90.0024 -148.6742 -32.1448 0.0049 -179.3072 179.9979 0.6857 -58.8437 61.0986 -178.8352 178.6969 -61.3608 58.7054 60.5655 -179.4923 -59.4261 -59.6362 60.9029 179.8326 179.5914 -59.8695 59.0603 63.3625 -176.0984 -57.1686 90.6452 -89.3231 -90.0015 90.0302 -179.9724 -1.1122 -0.0039 178.8563 179.966 0.0201 -0.0007 -179.9466 0.0119 -178.8936 -179.9816 1.1129 -0.0153 179.9784 179.9785 -0.0279 -179.9851 0.0267 0.0214 -179.9668 -179.9959 0.0028 0.0103 -179.9911 0.0021 179.9963 179.9905 -0.0153 0.0138 179.9957 -179.9848 -0.0029 -0.02 179.9981 179.9859 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8650 LenP2D= 28489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.75D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00336 0.00439 0.00527 0.00907 0.01226 0.01244 0.01731 0.01838 0.01938 0.02065 0.02113 0.02123 0.02125 0.02129 0.02157 0.02169 0.02178 0.02210 0.02643 0.04280 0.04372 0.04653 0.05376 0.05494 0.05560 0.05626 0.05631 0.05733 0.05781 0.09419 0.09534 0.12754 0.12936 0.15664 0.15806 0.15952 0.15994 0.16000 0.16000 0.16002 0.16013 0.16018 0.16026 0.16178 0.20252 0.21929 0.22020 0.22535 0.22640 0.22757 0.23531 0.24608 0.24799 0.24978 0.25007 0.25268 0.25580 0.30487 0.30625 0.31952 0.33730 0.34124 0.34172 0.34217 0.34228 0.34259 0.34268 0.34299 0.34327 0.34553 0.34912 0.35157 0.35254 0.35279 0.35306 0.35380 0.35820 0.37106 0.37560 0.38171 0.41177 0.42265 0.43146 0.45143 0.46032 0.46079 0.46602 0.47511 0.55396 0.57398 0.87618 0.92048 RFO step: Lambda=-7.28210355D-08. 1 2 3 0.00142105 0.00000157 0.00000000 0.00000124 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.64079 2.74953 2.41582 2.35651 2.80865 2.79872 2.60894 2.91595 2.08891 2.08495 2.91959 2.09017 2.07667 2.87056 2.61427 2.78133 2.72681 2.69540 2.69283 2.07130 2.66495 2.08405 2.08792 2.08920 2.08745 2.08826 2.08904 2.65336 2.07117 2.66171 2.06652 2.68917 2.06816 2.06946 2.13729 2.04270 2.04977 2.18898 1.95234 1.88230 1.88362 1.93440 1.91608 1.89331 1.96433 1.87770 1.91671 1.92303 1.92927 1.84857 2.13237 2.05968 2.09070 2.06078 2.10364 2.10528 2.05750 2.16003 2.06563 2.13519 2.06646 2.08133 2.10656 2.05117 2.12544 1.92121 1.94456 1.92414 1.89074 1.89157 1.89037 1.93362 1.94595 1.92243 1.88631 1.88907 1.88469 2.02890 2.02283 2.23141 2.10153 2.07698 2.10468 2.07106 2.08248 2.12964 2.09456 2.09754 2.09109 2.10815 2.08458 2.09045 -0.00219 -3.13724 3.10271 -0.03013 -1.65663 0.47484 2.51701 1.54487 -2.60685 -0.56467 -1.44289 0.67879 2.68301 1.63346 -2.52805 -0.52383 0.09318 -3.08038 -2.98292 0.12670 -1.07954 1.01836 3.11776 3.10230 -1.08298 1.01642 1.01105 3.10896 -1.07483 -1.09683 1.00476 3.09679 3.09067 -1.09092 1.00110 1.05345 -3.12814 -1.03611 0.85815 -2.10875 -2.25279 1.06349 -3.03021 0.08952 -0.06347 3.05625 3.02460 -0.10706 0.06217 -3.06949 0.02869 -3.09086 -3.11925 0.04438 0.00476 3.13953 -3.13083 0.00394 -3.13926 -0.00001 -0.00404 3.13521 3.13402 -0.00415 -0.00095 -3.13913 0.00124 3.14051 -3.13797 0.00129 -0.00198 -3.14061 3.13610 -0.00253 0.00185 3.14047 -3.13742 0.00120 -0.00001 0.00011 -0.00001 -0.00010 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00025 0.00008 -0.00008 0.00008 0.00014 -0.00008 -0.00004 -0.00004 0.00000 -0.00005 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00008 -0.00008 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00005 0.00008 -0.00006 -0.00008 -0.00002 0.00005 0.00004 0.00003 -0.00002 -0.00011 -0.00005 0.00000 -0.00003 0.00019 0.00000 -0.00002 -0.00016 0.00018 -0.00021 0.00029 0.00002 0.00001 -0.00007 0.00006 0.00002 0.00007 -0.00008 0.00004 0.00002 -0.00006 0.00002 0.00000 0.00006 -0.00003 -0.00005 0.00001 0.00010 -0.00012 0.00015 -0.00005 -0.00003 -0.00004 -0.00004 -0.00004 0.00007 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00027 -0.00025 0.00022 0.00084 -0.00062 -0.00063 -0.00064 -0.00012 -0.00013 -0.00014 -0.00074 -0.00088 -0.00091 -0.00128 -0.00142 -0.00145 0.00012 0.00011 0.00066 0.00066 -0.00018 -0.00021 -0.00016 -0.00013 -0.00016 -0.00011 -0.00015 -0.00017 -0.00013 -0.00094 -0.00102 -0.00105 -0.00078 -0.00086 -0.00089 -0.00087 -0.00095 -0.00099 -0.00023 -0.00087 -0.00022 -0.00086 -0.00026 -0.00034 0.00041 0.00033 -0.00027 0.00043 -0.00090 -0.00020 0.00020 0.00028 0.00005 0.00012 -0.00028 -0.00029 -0.00013 -0.00014 0.00024 0.00027 0.00008 0.00011 0.00009 0.00007 0.00011 0.00008 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00005 -0.00005 -0.00008 -0.00007 -0.00010 -0.00001 0.00008 -0.00002 -0.00005 -0.00007 0.00005 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00006 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00005 -0.00004 -0.00006 -0.00001 0.00006 -0.00001 0.00000 0.00010 -0.00010 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00027 -0.00016 0.00049 0.00027 -0.00010 -0.00008 -0.00010 0.00038 0.00041 0.00038 -0.00084 -0.00084 -0.00090 -0.00136 -0.00137 -0.00143 -0.00062 -0.00044 -0.00010 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0.00009 0.00001 0.00010 -0.00012 0.00005 0.00002 -0.00007 0.00001 -0.00002 0.00008 -0.00004 -0.00004 0.00000 0.00015 -0.00016 0.00017 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 0.00010 -0.00003 0.00007 -0.00004 0.00003 0.00002 -0.00005 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00053 -0.00042 0.00071 0.00112 -0.00073 -0.00071 -0.00074 0.00026 0.00028 0.00024 -0.00158 -0.00172 -0.00181 -0.00264 -0.00279 -0.00288 -0.00051 -0.00033 0.00057 0.00074 -0.00012 -0.00018 -0.00013 -0.00011 -0.00016 -0.00012 -0.00011 -0.00016 -0.00012 -0.00107 -0.00115 -0.00121 -0.00089 -0.00097 -0.00103 -0.00100 -0.00108 -0.00114 0.00022 -0.00044 0.00005 -0.00060 -0.00019 -0.00041 0.00049 0.00027 -0.00044 0.00002 -0.00109 -0.00062 0.00014 0.00036 0.00002 0.00024 -0.00013 -0.00025 -0.00001 -0.00013 0.00016 0.00020 0.00003 0.00008 0.00000 -0.00003 0.00011 0.00008 0.00008 0.00006 0.00003 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00010 -0.00010 -0.00008 -0.00008 2.64073 2.74987 2.41587 2.35638 2.80865 2.79891 2.60889 2.91588 2.08890 2.08496 2.91953 2.09014 2.07669 2.87048 2.61426 2.78131 2.72689 2.69531 2.69281 2.07129 2.66500 2.08405 2.08792 2.08920 2.08743 2.08829 2.08904 2.65336 2.07116 2.66167 2.06652 2.68921 2.06816 2.06945 2.13726 2.04270 2.04983 2.18886 1.95228 1.88230 1.88365 1.93444 1.91611 1.89328 1.96427 1.87761 1.91666 1.92299 1.92951 1.84856 2.13236 2.05963 2.09078 2.06053 2.10393 2.10533 2.05751 2.15994 2.06572 2.13521 2.06656 2.08121 2.10662 2.05118 2.12536 1.92122 1.94454 1.92422 1.89070 1.89153 1.89037 1.93377 1.94579 1.92260 1.88625 1.88902 1.88463 2.02886 2.02278 2.23151 2.10150 2.07704 2.10464 2.07109 2.08250 2.12959 2.09453 2.09756 2.09109 2.10815 2.08460 2.09043 -0.00272 -3.13766 3.10342 -0.02902 -1.65736 0.47413 2.51627 1.54513 -2.60657 -0.56443 -1.44447 0.67707 2.68120 1.63081 -2.53084 -0.52671 0.09268 -3.08072 -2.98236 0.12743 -1.07967 1.01819 3.11763 3.10218 -1.08315 1.01630 1.01094 3.10879 -1.07495 -1.09790 1.00361 3.09558 3.08978 -1.09189 1.00007 1.05245 -3.12921 -1.03725 0.85837 -2.10919 -2.25274 1.06289 -3.03040 0.08911 -0.06298 3.05652 3.02416 -0.10704 0.06108 -3.07011 0.02883 -3.09050 -3.11924 0.04462 0.00463 3.13928 -3.13085 0.00380 -3.13910 0.00020 -0.00401 3.13529 3.13402 -0.00418 -0.00084 -3.13905 0.00132 3.14057 -3.13794 0.00131 -0.00198 -3.14061 3.13613 -0.00250 0.00175 3.14037 -3.13751 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000015 0.008167 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.401664e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 11 12 12 12 13 13 13 15 15 16 16 17 17 18 11 14 7 14 5 6 7 12 19 20 13 21 22 8 10 14 10 11 15 23 16 24 25 26 27 28 29 17 30 18 31 18 32 33 1.3974 1.455 1.2784 1.247 1.4863 1.481 1.3806 1.5431 1.1054 1.1033 1.545 1.1061 1.0989 1.519 1.3834 1.4718 1.443 1.4263 1.425 1.0961 1.4102 1.1028 1.1049 1.1056 1.1046 1.1051 1.1055 1.4041 1.096 1.4085 1.0936 1.4231 1.0944 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 4 4 4 12 12 19 4 4 4 13 13 21 2 2 4 7 7 10 10 10 11 8 8 9 1 1 9 5 5 5 24 24 25 6 6 6 27 27 28 1 1 3 9 9 17 11 11 18 15 15 18 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 6 7 7 12 19 20 19 20 20 13 21 22 21 22 22 4 8 8 10 14 14 11 15 15 9 23 23 9 16 16 24 25 26 25 26 26 27 28 29 28 29 29 3 8 8 17 30 30 18 31 31 18 32 32 17 33 33 122.4575 117.0379 117.443 125.4194 111.8608 107.8481 107.9237 110.8328 109.7835 108.4789 112.548 107.5842 109.8194 110.1814 110.539 105.915 122.1759 118.0113 119.7884 118.0738 120.5295 120.6234 117.8862 123.7608 118.352 122.3376 118.3994 119.2513 120.6972 117.5232 121.7785 110.0772 111.4151 110.2449 108.3312 108.379 108.31 110.7885 111.4946 110.1469 108.0776 108.2357 107.9846 116.2477 115.8999 127.8502 120.4086 119.0021 120.5891 118.663 119.3173 122.0194 120.0093 120.1802 119.8104 120.7881 119.4376 119.7741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 4 4 7 7 14 14 7 7 10 10 11 11 15 15 10 10 15 15 10 10 11 11 1 1 9 9 9 9 30 30 11 11 31 31 15 15 32 1 1 1 1 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 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 16 3 8 12 19 20 12 19 20 13 21 22 13 21 22 2 8 2 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 14 10 14 9 23 9 23 1 3 1 3 8 23 8 23 1 16 1 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -0.1253 -179.7506 177.7724 -1.7266 -94.918 27.2062 144.214 88.5145 -149.3614 -32.3535 -82.6715 38.8918 153.7252 93.5901 -144.8466 -30.0133 5.339 -176.4929 -170.9089 7.2591 -61.8533 58.3479 178.6346 177.7484 -62.0503 58.2363 57.9289 178.1301 -61.5832 -62.8439 57.5687 177.4327 177.0821 -62.5053 57.3587 60.3584 -179.229 -59.365 49.1683 -120.8226 -129.0753 60.9337 -173.618 5.1292 -3.6368 175.1104 173.2966 -6.1343 3.5621 -175.8688 1.6436 -177.0933 -178.7201 2.543 0.2729 179.882 -179.3836 0.2256 -179.8663 -0.0003 -0.2316 179.6344 179.5663 -0.2379 -0.0547 -179.8589 0.0712 179.9377 -179.7926 0.0739 -0.1134 -179.9439 179.6853 -0.1452 0.1058 179.9357 -179.7612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:12,13,5,6,17,18,15,16,10,9,8,11,7,14,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;;s8s9;s1s9;s5;s6;s1s3s8;s9;s11;s15;s16s17;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502346 0.000000 2.284817 3.459823 0.000000 4.602433 2.328520 3.560148 0.000000 6.004943 2.877708 4.680843 1.460993 0.000000 4.491990 3.649269 3.811605 1.457150 2.469499 0.000000 3.809143 1.236302 2.914473 1.398119 2.503129 2.499791 0.000000 2.445346 2.324466 2.369390 2.451818 3.820693 2.855455 1.467962 0.000000 2.431188 4.437569 4.076226 4.530387 5.924365 4.431219 3.744385 2.422659 0.000000 2.811215 3.106786 3.573574 3.210035 4.544080 3.397697 2.383634 1.338198 1.454686 0.000000 1.408519 4.975745 3.567590 5.071162 6.516197 4.873856 4.269640 2.802814 1.391158 2.451380 0.000000 6.439238 3.530685 4.665133 2.459060 1.519251 3.271470 3.315989 4.570561 6.875330 5.566381 7.219375 0.000000 5.118989 4.404494 5.006284 2.455857 3.271085 1.519309 3.312826 3.480389 4.338569 3.432296 5.085953 4.424747 0.000000 1.392138 3.284393 1.226305 3.395109 4.728936 3.543506 2.579005 1.480128 2.849924 2.462750 2.447635 5.091424 4.435660 0.000000 3.697521 5.503413 5.472571 5.583004 6.906620 5.410833 4.879779 3.704672 1.397005 2.496930 2.400542 8.004868 4.961575 4.246358 0.000000 2.397800 6.342631 4.682616 6.431527 7.884627 6.112427 5.663055 4.195936 2.432845 3.747241 1.393477 8.566885 6.218116 3.691349 2.799353 0.000000 4.176009 6.764507 6.261381 6.842320 8.210937 6.548078 6.135742 4.843322 2.420756 3.769226 2.767818 9.241832 6.112314 5.067913 1.397878 2.416408 0.000000 3.673709 7.122204 5.933840 7.204987 8.639690 6.849824 6.463393 5.040151 2.801789 4.255822 2.401067 9.490241 6.661776 4.847116 2.423930 1.393093 1.396696 0.000000 6.665589 3.839047 5.522671 2.100932 1.095052 2.564549 3.337228 4.512888 6.375010 5.041792 7.056103 2.167952 2.983502 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2.505218 3.780521 4.361565 5.596851 0.000000 6.314574 4.166364 4.197235 2.778683 2.201536 3.220181 3.717612 4.813758 7.285014 6.095299 7.344625 1.104882 4.460568 4.894182 8.596238 8.653514 9.734531 9.755938 2.569622 3.106836 2.629706 3.782880 6.357333 1.789821 0.000000 7.524839 4.194578 5.606127 3.461933 2.187208 4.323521 4.229775 5.625863 8.054715 6.717391 8.375634 1.105555 5.252312 6.073355 9.237429 9.748241 10.492418 10.717275 2.528158 2.532670 3.939140 5.099767 6.701804 1.790906 1.791790 0.000000 4.980606 4.284278 4.626992 2.814734 3.781030 2.195136 3.302235 3.397498 4.679304 3.752209 5.206286 5.120731 1.104633 4.152620 5.542843 6.385448 6.652748 7.015964 3.614178 4.139303 3.108343 2.543368 3.810200 5.581166 5.217202 5.900396 0.000000 6.295861 4.660281 5.334734 2.785490 3.054961 2.204377 3.827410 4.500513 6.254990 5.136225 6.744347 4.365372 1.105060 5.204477 7.191585 7.992187 8.364757 8.716404 2.405447 3.545902 2.566158 3.112314 5.086440 5.123664 4.440355 4.904218 1.788558 0.000000 5.651950 5.509780 4.884567 3.464463 4.232726 2.187590 4.392215 4.529149 5.994196 5.193451 6.175963 5.296061 1.105470 4.812983 6.979427 7.256839 7.945599 8.064649 3.767235 4.930127 2.513230 2.527786 5.455168 5.963423 5.053830 6.020837 1.790680 1.788182 0.000000 4.625804 5.218503 6.221981 6.208868 7.343275 6.601696 5.123442 4.146262 2.178595 2.768784 3.440568 8.381834 6.552866 4.978126 1.096014 3.942254 2.176918 3.447013 7.918951 7.074289 7.687585 6.248171 2.568767 8.068284 8.813973 9.260092 5.578508 7.160782 7.172862 0.000000 2.607174 7.063077 4.761461 7.136264 8.574373 6.924644 6.365407 4.870739 3.458995 4.624654 2.166760 9.032502 7.483263 4.061899 3.939603 1.093556 3.464355 2.193882 9.190617 8.904822 7.650966 5.933620 5.597888 8.642427 8.895685 10.128261 6.980951 8.518037 7.631249 5.035515 0.000000 5.304752 7.421510 7.421724 8.238148 9.518704 8.395235 7.183097 5.911575 3.448098 4.695404 3.907757 10.443023 8.388548 6.230014 2.171242 3.448149 1.094424 2.184335 10.096413 9.385879 9.435790 7.793460 4.892957 10.073832 10.725192 11.404285 7.438086 9.160707 8.788745 2.512026 4.366328 0.000000 4.565415 8.147882 6.861909 8.605072 10.019899 8.523995 7.662758 6.180471 3.932197 5.373370 3.417904 10.711748 8.767505 5.888734 3.437657 2.167800 2.184509 1.095110 10.621007 10.134219 9.421335 7.669572 6.021741 10.310348 10.760351 11.768376 8.005631 9.722368 8.978282 4.349394 2.526685 2.510934 0.000000 0.9326973 0.2220069 0.2130633 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8548 LenP2D= 27956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.17D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.444609373061 -821.477474215318 -0.032864842257 -821.473819510965 0.003654704352 -820.971266327558 0.502553183407 -820.971170066709 0.000096260850 -820.873992745416 0.097177321293 -821.469673294117 -0.595680548701 -821.714481573473 -0.244808279356 -821.809052616556 -0.094571043083 -821.840910702118 -0.031858085562 -821.853175532360 -0.012264830242 -821.855759903026 -0.002584370666 -821.855851983272 -0.000092080246 -821.855876052468 -0.000024069196 -821.855877180888 -0.000001128421 -821.855877487095 -0.000000306207 -821.855877520725 -0.000000033630 -821.855877528967 -0.000000008242 -821.855877530117 -0.000000001150 -821.855877530314 -0.000000000197 -821.855877530309 0.000000000005 -821.855877530317 -0.000000000008 -821.855877530 22 8.189676825647e+02 -4.524561323102e+03 1.579886761012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74988240e-01 -2.39035213e+00 -9.07724449e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 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 0.019307419 0.005652825 -0.006257150 -0.021580014 0.011091887 0.045399391 -0.013276721 0.029930026 -0.013808184 0.012561791 0.005315288 0.005991766 -0.000682300 0.004404107 0.014023436 0.007312442 -0.000567814 -0.002726128 -0.021642900 -0.001450636 -0.036622995 0.001622135 0.007151522 -0.018605577 -0.021742694 -0.012804670 0.013398205 0.038749843 -0.015892466 0.003348210 -0.001381006 0.018365898 -0.008718641 -0.005461866 0.005338776 -0.002842576 -0.002270254 -0.010703848 -0.008203836 -0.016107454 -0.026668478 0.018905814 0.012395582 -0.010355955 0.002411335 0.003747541 0.011287022 -0.006692946 0.001495286 -0.013920742 0.006313158 0.008431500 0.002688431 -0.003092941 0.000068670 -0.006217540 -0.003551739 0.000532453 -0.001360855 0.006369745 -0.004840334 0.001039925 -0.003522295 0.004109568 0.005855699 -0.001608671 -0.003040011 -0.005217838 0.002771341 0.001959129 0.003418779 0.003191175 -0.000301380 0.001402338 -0.007249861 -0.007506844 -0.000716705 0.000909450 0.006525943 0.002189148 0.004925684 -0.005024988 -0.004619083 0.001750565 0.002451535 -0.003764779 -0.006477815 -0.004142715 -0.003787753 0.003025317 -0.001493463 0.005753401 -0.002430323 0.003792930 -0.004259444 0.001405338 0.005431174 0.001423537 -0.001728253 0.045399391 0.011513747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.875966914412 -821.875976585514 -0.000009671102 -821.875975947318 0.000000638196 -821.875976656478 -0.000000709160 -821.875976672796 -0.000000016318 -821.875976675762 -0.000000002966 -821.875976676267 -0.000000000505 -821.875976676261 0.000000000005 -821.875976676271 -0.000000000010 -821.875976676 9 8.179030924563e+02 -4.471480544502e+03 1.554189914622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831640 -18.765765 -18.730447 -14.033841 -10.042428 -10.003052 -9.995848 -9.950741 -9.948618 -9.947274 -9.938939 -9.936193 -9.935806 -9.930869 -9.930333 -9.929545 -9.897020 -9.883622 -1.023756 -0.956677 -0.943589 -0.854150 -0.809130 -0.769511 -0.708931 -0.705273 -0.699431 -0.674517 -0.618743 -0.602792 -0.585770 -0.579711 -0.574829 -0.519708 -0.513027 -0.478732 -0.460180 -0.456212 -0.439487 -0.424777 -0.420059 -0.413478 -0.402551 -0.398178 -0.385784 -0.380782 -0.377774 -0.361836 -0.357026 -0.353070 -0.347747 -0.343661 -0.336227 -0.327074 -0.321773 -0.316898 -0.309866 -0.306918 -0.299322 -0.293793 -0.243454 -0.240105 -0.226853 -0.203892 -0.199578 -0.115396 -0.060737 -0.051385 -0.028018 0.023503 0.050461 0.081579 0.085658 0.090987 0.092764 0.098590 0.103836 0.109318 0.112368 0.117183 0.120752 0.132030 0.139707 0.143550 0.147524 0.159235 0.163887 0.172234 0.179346 0.182414 0.186903 0.189979 0.200106 0.202907 0.208759 0.215544 0.228946 0.233185 0.236332 0.248631 0.255836 0.259290 0.264728 0.274632 0.281800 0.282524 0.295636 0.298132 0.303482 0.309625 0.317066 0.329470 0.334445 0.340154 0.343923 0.344859 0.352509 0.359234 0.364100 0.370808 0.380225 0.392563 0.394711 0.398823 0.405244 0.415662 0.427159 0.431791 0.438313 0.447476 0.452862 0.472382 0.488674 0.493141 0.499639 0.515697 0.527559 0.542230 0.552686 0.558262 0.566534 0.585018 0.597200 0.627059 0.660725 0.668349 0.672937 0.694787 0.723735 0.740283 0.755506 0.802903 0.811706 0.821537 0.839166 0.861805 0.874179 0.878099 0.883708 0.891743 0.915095 0.918399 0.940475 0.943202 0.963261 0.979874 0.986700 1.013770 1.021145 1.047623 1.055104 1.058442 1.075312 1.094749 1.099107 1.111274 1.123643 1.144442 1.148813 1.177303 1.194091 1.200945 1.250982 1.257971 1.282788 1.373852 1.405614 1.446806 1.465631 1.678697 1.718158 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85925 0.95285 0.90247 1.00312 1.20873 1.20882 0.15648 0.40709 0.41477 1.13253 0.85918 0.97123 0.87458 1.28926 1.05581 1.02641 0.44066 0.39605 0.23425 1.13253 0.85911 0.97794 0.86176 1.18745 1.09659 1.08918 0.33211 0.32010 0.33682 1.15923 0.83106 0.82435 0.69129 0.95956 1.14328 0.96495 0.07320 0.40906 0.05591 1.17432 0.81427 0.73535 0.62637 0.76299 0.90977 0.95922 0.05899 0.12209 0.18046 1.17431 0.81426 0.73494 0.63496 0.96992 0.89753 0.76871 0.21590 0.07782 0.07361 1.17448 0.81398 0.78308 0.28024 0.87980 0.76910 0.85253 0.09565 0.18267 0.03170 1.17432 0.81390 0.75150 0.44985 0.91945 0.84479 0.84862 -0.04802 0.05756 0.09475 1.17427 0.81395 0.75366 0.39103 0.92462 0.85764 0.85708 -0.12961 -0.02035 -0.00727 1.17443 0.81383 0.75843 0.59068 0.92179 0.83294 0.83949 0.01741 0.22895 0.18599 1.17443 0.81378 0.77373 0.35473 0.86509 0.83424 0.83773 -0.04509 0.10612 0.12240 1.17425 0.81438 0.72714 0.67744 0.90697 0.87254 0.92792 0.18867 0.13995 0.22564 1.17426 0.81438 0.72666 0.67610 0.92291 0.85987 0.92272 0.22056 0.11329 0.21816 1.17459 0.81379 0.79512 0.28211 0.76911 0.84952 0.83335 0.11948 0.14596 0.15663 1.17439 0.81404 0.75428 0.56030 0.91965 0.84556 0.84357 0.05995 0.20706 0.20426 1.17434 0.81408 0.75141 0.54399 0.89939 0.86708 0.86338 0.04246 0.18993 0.19402 1.17439 0.81415 0.75314 0.53750 0.92973 0.84234 0.83936 0.08066 0.13926 0.13992 1.17444 0.81414 0.75852 0.54183 0.94398 0.82611 0.82366 0.12363 0.09629 0.10179 0.51675 0.28053 0.50890 0.23318 0.51441 0.26228 0.51508 0.23392 0.51006 0.21126 0.50876 0.23771 0.51007 0.27589 0.50908 0.27805 0.50988 0.26761 0.51069 0.27358 0.50865 0.26927 0.51409 0.24041 0.50945 0.22231 0.51467 0.24788 0.51439 0.24647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N 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 -0.245960 -0.279965 -0.193577 -0.111869 -0.343842 -0.361961 0.136767 0.093276 0.384966 -0.363942 0.162836 -0.654908 -0.648911 0.060329 -0.383051 -0.340075 -0.250469 -0.204392 0.202724 0.257921 0.223309 0.251005 0.278684 0.253534 0.214041 0.212865 0.222515 0.215729 0.222083 0.245501 0.268242 0.237454 0.239141 0.00000 9.08450345e-01 -1.64699987e+00 -4.11066208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3091 -4.1863 -1.0448 4.8937 -79.7485 -107.8311 -111.4189 3.7268 8.4977 1.2581 19.9177 -8.1649 -11.7528 3.7268 8.4977 1.2581 61.3555 43.8789 13.6616 9.3522 5.3126 -2.6760 18.3819 2.0505 24.4525 -22.8756 -4784.7821 -858.9845 -869.9073 -82.9733 -145.1693 -112.7993 33.2664 -121.8167 32.3385 -1054.6129 -1075.5315 -273.6512 -48.5950 -49.8107 -43.9670 0 -821.8759767 7.499E-9 3.19E-5 14.8083033,-6.0704,-8.7379033,2.7707888,6.3178299,0.9353914 C01 [X(C14H15N1O3)] 0.9084503 -1.6469999 -0.4110662 @ 0.000120899 0.000026710 0.000009007 -0.000001937 0.000003791 -0.000012455 0.000068472 -0.000058685 0.000046208 -0.000047235 0.000042779 0.000027716 0.000010420 0.000011756 -0.000026535 -0.000001214 -0.000033306 -0.000029484 0.000062583 -0.000045983 0.000032325 -0.000019056 0.000065734 -0.000004481 0.000067273 0.000033201 -0.000029432 -0.000061034 -0.000036406 0.000001934 -0.000045974 -0.000025205 0.000003977 0.000007981 -0.000026602 0.000003774 0.000024666 0.000035158 0.000006161 -0.000180327 0.000017071 -0.000049245 -0.000035333 -0.000004191 0.000008232 0.000005963 -0.000005252 0.000005887 0.000009564 -0.000007096 0.000005571 -0.000002581 0.000012191 -0.000011136 -0.000002323 -0.000001836 0.000009739 -0.000002085 -0.000003384 0.000001023 0.000002766 -0.000008112 0.000001277 0.000004489 0.000012825 0.000005753 0.000015453 0.000004424 0.000003973 -0.000002394 0.000004746 -0.000000597 0.000001169 0.000004465 -0.000000413 -0.000000829 0.000006509 -0.000002199 -0.000004953 -0.000007902 -0.000009200 -0.000001904 -0.000003844 0.000001441 -0.000005861 -0.000008726 -0.000000933 0.000008270 -0.000000944 -0.000001463 0.000007648 -0.000001738 0.000001478 -0.000001365 -0.000001312 -0.000001122 -0.000001209 -0.000000835 0.000003218 230.15469999999988 AuxInfo=1/0/N:12,13,5,6,17,18,15,16,10,9,8,11,7,14,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;;s8s9;s1s9;s5;s6;s1s3s8;s9;s11;s15;s16s17;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000028922 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:12,13,5,6,17,18,15,16,10,9,8,11,7,14,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;;s8s9;s1s9;s5;s6;s1s3s8;s9;s11;s15;s16s17;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20992.inp" -scrdir="/scratch/" chk=000028922-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 000028922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000194 0.000047 0.035591 0.011280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.603340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.5115630821 210 492 210 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:12,13,5,6,17,18,15,16,10,9,8,11,7,14,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;;s8s9;s1s9;s5;s6;s1s3s8;s9;s11;s15;s16s17;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716276 0.000000 2.297141 3.998667 0.000000 4.591853 2.328104 3.243538 0.000000 6.005184 2.758786 4.451151 1.486272 0.000000 4.504302 3.705575 3.176842 1.481019 2.530545 0.000000 3.887857 1.278395 3.028429 1.380593 2.450791 2.543516 0.000000 2.480731 2.401205 2.444101 2.509430 3.860398 2.999907 1.519033 0.000000 2.454065 4.304854 4.147774 4.886649 6.221250 5.125463 3.842966 2.476200 0.000000 2.815617 2.939008 3.657678 3.595257 4.850089 4.074673 2.489824 1.383415 1.442964 0.000000 1.397449 5.018307 3.588167 5.262095 6.681365 5.273776 4.363938 2.851781 1.426346 2.458025 0.000000 6.427756 3.436332 4.509747 2.509567 1.543053 3.404428 3.276502 4.597580 7.052952 5.757391 7.307397 0.000000 5.318356 4.474694 4.493494 2.516982 3.296069 1.544981 3.429338 3.776980 5.443790 4.452309 5.798281 4.512443 0.000000 1.454990 3.545068 1.247009 3.206956 4.582790 3.279997 2.597137 1.471815 2.906457 2.480818 2.500454 4.975988 4.320576 0.000000 3.736658 5.289880 5.569731 6.088539 7.351831 6.351906 5.016379 3.793189 1.424982 2.529444 2.448565 8.283332 6.447949 4.330620 0.000000 2.400624 6.394769 4.695923 6.647458 8.079186 6.552624 5.773446 4.261370 2.478277 3.769578 1.410233 8.670866 7.005103 3.761770 2.846272 0.000000 4.210517 6.599128 6.337570 7.311417 8.634363 7.441821 6.271552 4.930841 2.455104 3.800031 2.813391 9.502446 7.543918 5.156934 1.404098 2.461896 0.000000 3.686219 7.067465 5.968750 7.546655 8.949473 7.523941 6.584880 5.113715 2.837098 4.278357 2.424497 9.669906 7.784062 4.923827 2.448515 1.408514 1.423049 0.000000 6.660887 3.733521 5.116549 2.106661 1.105405 2.572926 3.299238 4.583593 6.864244 5.520315 7.328125 2.194578 2.940901 5.276179 7.956702 8.704224 9.232337 9.559667 0.000000 6.396305 2.365370 5.095732 2.106087 1.103309 3.366624 2.547935 4.049174 6.234331 4.801854 6.893450 2.179623 3.894806 5.026550 7.229846 8.303422 8.575531 9.044836 1.792298 0.000000 5.221879 4.400122 3.530577 2.099187 2.625929 1.106072 3.340242 3.928373 6.133707 5.105135 6.150849 3.113217 2.188481 3.972978 7.403609 7.391597 8.458301 8.448780 2.470036 3.658933 0.000000 3.568734 3.982406 2.370153 2.122431 3.416558 1.098928 2.713420 2.606532 4.536073 3.719208 4.443916 4.083483 2.187683 2.476099 5.831144 5.651861 6.791831 6.711051 3.629228 4.205770 1.760012 0.000000 3.910857 2.744293 4.562603 3.759267 4.796528 4.435669 2.648420 2.134861 2.197553 1.096087 3.451345 5.851904 4.600023 3.466036 2.780255 4.665766 4.174935 4.940422 5.434314 4.519112 5.488165 4.329924 0.000000 6.078493 3.009798 4.230272 2.784517 2.183026 3.891825 3.085805 4.333320 6.715449 5.467694 6.944417 1.102830 5.128388 4.668451 7.941959 8.285815 9.132671 9.280411 3.104359 2.505218 3.780521 4.361565 5.596851 0.000000 6.314573 4.166364 4.197235 2.778683 2.201536 3.220181 3.717612 4.813758 7.285014 6.095299 7.344625 1.104882 4.460567 4.894182 8.596238 8.653514 9.734531 9.755937 2.569622 3.106836 2.629706 3.782880 6.357333 1.789820 0.000000 7.524839 4.194578 5.606127 3.461933 2.187208 4.323521 4.229774 5.625863 8.054715 6.717391 8.375633 1.105554 5.252312 6.073354 9.237429 9.748240 10.492418 10.717275 2.528158 2.532670 3.939140 5.099767 6.701804 1.790905 1.791790 0.000000 4.980606 4.284277 4.626992 2.814734 3.781030 2.195136 3.302234 3.397497 4.679304 3.752209 5.206286 5.120730 1.104633 4.152620 5.542843 6.385447 6.652748 7.015964 3.614177 4.139302 3.108343 2.543368 3.810200 5.581165 5.217201 5.900395 0.000000 6.295861 4.660280 5.334734 2.785489 3.054961 2.204377 3.827410 4.500513 6.254990 5.136225 6.744346 4.365373 1.105060 5.204477 7.191584 7.992186 8.364757 8.716404 2.405447 3.545902 2.566158 3.112314 5.086440 5.123664 4.440354 4.904217 1.788558 0.000000 5.651951 5.509780 4.884568 3.464463 4.232726 2.187590 4.392215 4.529149 5.994196 5.193452 6.175963 5.296062 1.105471 4.812984 6.979428 7.256838 7.945599 8.064649 3.767234 4.930127 2.513230 2.527786 5.455168 5.963423 5.053829 6.020837 1.790680 1.788182 0.000000 4.625804 5.218503 6.221981 6.208869 7.343275 6.601697 5.123442 4.146261 2.178594 2.768783 3.440569 8.381835 6.552866 4.978127 1.096014 3.942254 2.176919 3.447013 7.918951 7.074289 7.687585 6.248171 2.568767 8.068284 8.813973 9.260092 5.578508 7.160782 7.172862 0.000000 2.607174 7.063077 4.761460 7.136263 8.574373 6.924644 6.365406 4.870738 3.458995 4.624654 2.166760 9.032503 7.483263 4.061900 3.939604 1.093556 3.464355 2.193883 9.190616 8.904821 7.650965 5.933619 5.597888 8.642427 8.895684 10.128260 6.980951 8.518037 7.631249 5.035515 0.000000 5.304753 7.421510 7.421724 8.238148 9.518704 8.395235 7.183097 5.911575 3.448098 4.695403 3.907757 10.443023 8.388548 6.230014 2.171242 3.448149 1.094424 2.184335 10.096412 9.385879 9.435789 7.793460 4.892957 10.073832 10.725192 11.404284 7.438086 9.160707 8.788745 2.512026 4.366328 0.000000 4.565415 8.147882 6.861908 8.605071 10.019899 8.523994 7.662757 6.180470 3.932197 5.373370 3.417903 10.711748 8.767504 5.888734 3.437658 2.167800 2.184508 1.095110 10.621006 10.134218 9.421334 7.669571 6.021740 10.310348 10.760350 11.768375 8.005630 9.722368 8.978282 4.349394 2.526685 2.510934 0.000000 C14H15NO3 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 0 230.15469999999988 AuxInfo=1/0/N:12,13,5,6,17,18,15,16,10,9,8,11,7,14,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;;s8s9;s1s9;s5;s6;s1s3s8;s9;s11;s15;s16s17;s5;s5;s6;s6;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9326973 0.2220069 0.2130633 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= 9591 NPrTT= 49251 LenC2= 8548 LenP2D= 27956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.17D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.480682133600 -821.474162801558 0.006519332042 -821.467451896861 0.006710904698 -820.690288099250 0.777163797611 -820.690301662232 -0.000013562983 -820.935015376433 -0.244713714201 -820.546691568859 0.388323807574 -816.926885617493 3.619805951365 -821.652723811550 -4.725838194057 -821.399850590807 0.252873220743 -821.826226509041 -0.426375918234 -821.859318117027 -0.033091607987 -821.874907684304 -0.015589567276 -821.875773447945 -0.000865763641 -821.875943211346 -0.000169763401 -821.875952176381 -0.000008965035 -821.875961276515 -0.000009100134 -821.875963148651 -0.000001872137 -821.875963345940 -0.000000197289 -821.875963361863 -0.000000015923 -821.875963364235 -0.000000002372 -821.875963364394 -0.000000000159 -821.875963364422 -0.000000000029 -821.875963364414 0.000000000009 -821.875963364 24 8.179031935801e+02 -4.471480831478e+03 1.554190111452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139772. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 7.56D+02 1.49D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 2.34D+02 2.51D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 1.04D+00 1.05D-01. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 4.74D-04 1.42D-03. 65 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 8.05D-08 2.61D-05. 9 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 8.47D-12 3.52D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 2.11D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.285 16.648 154.425 -9.660 1.055 107.853 511.667 68.662 351.242 -30.676 9.163 183.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2225.400S Wed May 3 14:27:16 2017 -18.83163 -18.76575 -18.73045 -14.03385 -10.04242 -10.00305 -9.99585 -9.95074 -9.94861 -9.94727 -9.93894 -9.93619 -9.93580 -9.93087 -9.93034 -9.92954 -9.89702 -9.88362 -1.02375 -0.95667 -0.94359 -0.85415 -0.80913 -0.76951 -0.70893 -0.70527 -0.69943 -0.67452 -0.61874 -0.60279 -0.58577 -0.57971 -0.57483 -0.51971 -0.51303 -0.47873 -0.46018 -0.45621 -0.43949 -0.42477 -0.42005 -0.41347 -0.40255 -0.39818 -0.38578 -0.38078 -0.37777 -0.36184 -0.35703 -0.35307 -0.34775 -0.34366 -0.33623 -0.32707 -0.32177 -0.31690 -0.30987 -0.30691 -0.29932 -0.29379 -0.24345 -0.24009 -0.22685 -0.20390 -0.19958 -0.11539 -0.06074 -0.05139 -0.02801 0.02351 0.05047 0.08158 0.08565 0.09098 0.09277 0.09858 0.10384 0.10931 0.11235 0.11718 0.12076 0.13203 0.13971 0.14354 0.14753 0.15924 0.16389 0.17224 0.17934 0.18242 0.18694 0.18999 0.20011 0.20290 0.20879 0.21559 0.22897 0.23320 0.23633 0.24861 0.25586 0.25928 0.26474 0.27464 0.28180 0.28254 0.29567 0.29817 0.30348 0.30964 0.31707 0.32949 0.33446 0.34013 0.34390 0.34488 0.35250 0.35926 0.36408 0.37083 0.38024 0.39254 0.39473 0.39884 0.40523 0.41568 0.42716 0.43178 0.43831 0.44751 0.45285 0.47239 0.48868 0.49313 0.49963 0.51569 0.52755 0.54226 0.55270 0.55827 0.56656 0.58503 0.59723 0.62709 0.66073 0.66836 0.67294 0.69479 0.72372 0.74031 0.75552 0.80294 0.81175 0.82153 0.83915 0.86181 0.87419 0.87810 0.88371 0.89175 0.91509 0.91839 0.94046 0.94319 0.96327 0.97987 0.98670 1.01374 1.02116 1.04757 1.05509 1.05845 1.07533 1.09476 1.09911 1.11135 1.12365 1.14448 1.14883 1.17731 1.19412 1.20094 1.25096 1.25799 1.28277 1.37387 1.40562 1.44680 1.46563 1.67868 1.71817 1.77492 22.25032 22.42899 22.49900 22.50319 22.52882 22.53672 22.55709 22.57300 22.61989 22.63226 22.64931 22.65457 22.73274 22.75752 31.50470 41.50693 41.56161 41.57661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N 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 -0.246038 -0.279935 -0.193617 -0.111738 -0.343989 -0.361902 0.136696 0.093052 0.384816 -0.363856 0.163103 -0.654944 -0.648906 0.060474 -0.383078 -0.340105 -0.250542 -0.204352 0.202765 0.257968 0.223309 0.250964 0.278655 0.253567 0.214026 0.212868 0.222501 0.215738 0.222087 0.245527 0.268277 0.237485 0.239122 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 O O O N C C C C C C C C C C C C C C -0.246038 -0.279935 -0.193617 -0.111738 0.116744 0.112371 0.136696 0.093052 0.384816 -0.085200 0.163103 0.025518 0.011420 0.060474 -0.137551 -0.071829 -0.013057 0.034770 0.00000 -7.96444109e-01 -7.63848040e-01 1.57770302e+00 2.75284827e+02 1.66476364e+01 1.54424822e+02 -9.66030425e+00 1.05536275e+00 1.07853117e+02 -6.1285 0.0010 0.0011 0.0011 5.7352 10.4792 29.4504 39.1365 53.0016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3674 39.0704 52.9125 60.8972 68.8578 105.9659 123.8126 157.4154 177.4123 210.3564 223.0561 240.3744 265.0510 297.7109 304.7894 322.5836 362.0559 407.8281 433.3323 452.9277 481.7760 500.5241 534.3818 549.5945 572.2287 595.9046 639.3251 673.6910 727.1627 746.1257 751.9690 766.1790 768.2913 772.6076 792.8108 849.9672 870.0083 893.7770 901.3406 937.2932 943.6419 962.8933 990.6094 1007.7596 1023.8124 1069.0427 1079.2361 1089.2105 1098.7341 1114.9126 1163.2722 1177.8259 1204.7714 1210.7316 1246.5700 1265.0420 1284.4151 1301.7756 1337.6797 1349.2851 1356.0104 1386.1586 1387.9711 1405.4758 1416.7776 1440.3879 1453.9437 1466.3699 1469.1469 1475.1755 1476.0511 1482.0755 1490.0335 1550.5292 1563.3616 1602.3917 1619.6355 1661.2582 2984.0875 2988.4564 3009.9180 3015.7065 3070.8405 3078.2863 3085.9191 3086.4123 3105.6238 3121.3033 3135.7166 3142.6224 3147.5730 3167.1453 3180.2578 4.2872 3.1787 3.4437 3.7994 3.0416 7.2975 4.3108 3.5371 3.8018 1.1195 1.3857 3.9685 5.4187 3.5326 4.1118 3.1080 3.2443 3.0117 6.5287 3.0732 5.4173 4.2779 6.0517 3.7419 5.3008 7.1714 4.5789 9.2555 6.6319 5.1488 4.1694 1.5350 1.5221 1.2599 1.9504 4.6301 1.4115 6.7469 3.5855 1.4660 2.0420 1.4575 1.3333 2.8071 2.0948 2.0886 2.0394 2.2634 1.8050 1.7824 1.7382 1.3561 2.4612 2.6446 1.6567 1.7284 1.5757 1.4404 1.2813 2.2045 1.3113 1.2134 1.2152 7.4749 2.8707 2.6605 1.1418 1.0450 1.0440 1.3735 1.8359 1.0601 1.1125 5.5480 6.3841 7.0068 7.0516 11.8321 1.0352 1.0356 1.0634 1.0685 1.1014 1.0987 1.0991 1.0994 1.1019 1.0943 1.0877 1.0925 1.0901 1.0955 1.0991 0.0022 0.0029 0.0057 0.0083 0.0085 0.0483 0.0389 0.0516 0.0705 0.0292 0.0406 0.1351 0.2243 0.1845 0.2251 0.1906 0.2506 0.2951 0.7223 0.3714 0.7408 0.6314 1.0182 0.6659 1.0227 1.5004 1.1027 2.4750 2.0661 1.6888 1.3891 0.5309 0.5294 0.4431 0.7223 1.9708 0.6295 3.1755 1.7162 0.7588 1.0713 0.7962 0.7709 1.6797 1.2937 1.4063 1.3995 1.5821 1.2839 1.3054 1.3859 1.1084 2.1048 2.2840 1.5168 1.6297 1.5316 1.4382 1.3508 2.3647 1.4207 1.3737 1.3793 8.6996 3.3950 3.2522 1.4221 1.3239 1.3276 1.7611 2.3567 1.3720 1.4552 7.8586 9.1932 10.6001 10.8987 19.2392 5.4315 5.4495 5.6760 5.7252 6.1196 6.1340 6.1669 6.1702 6.2618 6.2815 6.3013 6.3571 6.3628 6.4742 6.5494 2.6990 0.3461 2.8239 1.9209 1.1573 0.8342 1.3987 2.6569 1.7951 0.0700 2.2457 0.6847 0.7348 1.1769 5.5401 0.8825 5.9625 1.6248 1.6192 4.3196 5.3792 12.9503 5.9599 0.8554 14.0725 19.9738 5.7234 7.2987 2.0206 0.4307 9.3761 36.9928 47.3110 6.9175 38.2860 81.6252 4.1292 4.4727 36.0637 4.0671 11.4422 16.2349 0.0635 13.6015 6.9657 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