Gaussian 09 GINC-KIMIK2123 CBGUSER 000073716 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,13,6,7,9,10,5,12,4,8,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s1s2s5;s3s8;s1;s12;s13;s5;s5;s6;s7;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32426.inp" -scrdir="/scratch/" chk=000073716.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073716 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 16 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 12 13 13 13 14 14 14 15 15 15 11 13 11 12 5 6 7 11 16 17 9 18 10 19 9 10 12 20 21 14 15 22 23 24 25 26 27 28 29 1.3668 1.4313 1.2236 1.2471 1.4915 1.3948 1.3948 1.5162 1.0969 1.097 1.3949 1.0868 1.3949 1.0869 1.395 1.3949 1.4544 1.0855 1.0868 1.5247 1.5138 1.0957 1.0957 1.0931 1.093 1.0948 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 4 4 4 11 11 16 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 1 1 2 3 3 8 1 1 1 15 15 22 12 12 12 24 24 25 13 13 13 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 6 7 7 11 16 17 16 17 17 9 18 18 10 19 19 10 12 12 8 20 20 8 21 21 2 5 5 8 14 14 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.5105 120.0018 119.9937 120.0044 113.5056 109.8232 109.6403 108.1894 108.2751 107.1997 119.9944 120.6926 119.3128 120.0049 120.7016 119.2934 119.996 120.0398 119.9641 120.0052 117.6045 122.3903 119.995 118.627 121.3779 125.7689 109.3252 124.9059 121.4567 118.2758 120.2674 109.0105 109.4622 109.4595 109.7491 109.7434 109.4018 110.2408 110.2429 109.0793 111.2503 107.9748 107.9718 110.9618 110.6045 110.6035 108.8453 108.8439 106.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 16 16 17 17 4 4 18 18 4 4 19 19 10 10 12 12 9 9 12 12 9 9 10 10 3 3 3 8 8 8 1 1 1 22 22 22 23 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 5 15 22 23 11 16 17 11 16 17 9 18 9 18 10 19 10 19 1 2 1 2 1 2 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 3 14 3 14 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -0.0033 -179.9492 -179.9997 -59.9465 59.9558 89.9043 -148.8552 -31.3136 -90.0037 31.2368 148.7784 -179.9047 -0.0602 0.0032 179.8477 179.9153 0.0555 0.0073 -179.8525 -177.6478 2.4057 60.2004 -119.7461 -55.6676 124.3859 -0.0103 179.9704 -179.857 0.1237 -0.0107 -179.9811 179.8511 -0.1193 0.0069 -179.9729 -179.9198 0.1004 0.0036 179.9732 179.9304 -0.1001 179.9687 -0.0119 0.0419 -179.9386 -118.3851 118.4048 0.011 61.5961 -61.6141 179.9922 -179.9961 -59.0936 59.1039 60.1281 -178.9695 -60.7719 -60.127 60.7755 178.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6101 LenP2D= 20209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.83D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00138 0.00165 0.00357 0.00579 0.01185 0.01713 0.01910 0.02121 0.02138 0.02151 0.02155 0.02159 0.02162 0.02203 0.02302 0.03597 0.04365 0.04621 0.05343 0.05530 0.05658 0.05820 0.06519 0.06669 0.07054 0.09517 0.10897 0.13461 0.13823 0.14021 0.15560 0.15718 0.15953 0.16005 0.16008 0.16028 0.16074 0.16164 0.16517 0.20009 0.21996 0.22352 0.22588 0.23047 0.24147 0.24396 0.24672 0.25059 0.25558 0.26190 0.27294 0.29523 0.30414 0.31837 0.33422 0.34036 0.34144 0.34174 0.34242 0.34311 0.34387 0.34470 0.34554 0.34656 0.34964 0.35158 0.35188 0.35348 0.35657 0.37761 0.39025 0.42470 0.43009 0.45966 0.46166 0.46585 0.48258 0.52481 0.83497 0.90075 RFO step: Lambda=-1.38715356D-08. 1 2 3 0.00204143 0.00000192 0.00000000 0.00000106 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.63072 2.83451 2.36808 2.39408 2.88821 2.68163 2.68130 2.88542 2.08055 2.08973 2.66257 2.07039 2.65960 2.07154 2.68563 2.68510 2.84155 2.06946 2.06960 2.88331 2.88083 2.08792 2.08788 2.09031 2.08998 2.07936 2.08857 2.08483 2.08502 2.02612 2.10529 2.10180 2.07609 1.94917 1.92961 1.91353 1.90702 1.86655 1.89623 2.10243 2.08190 2.09876 2.10522 2.08594 2.09202 2.07227 2.14054 2.07037 2.10583 2.07850 2.09886 2.10451 2.11898 2.05969 2.15540 1.93687 2.19083 2.10555 2.10286 2.07478 1.86298 1.88789 1.88512 1.96840 1.96775 1.88843 1.93800 1.93943 1.90264 1.87417 1.90398 1.90503 1.91490 1.93662 1.93730 1.89051 1.89071 1.89255 0.01989 -3.10845 -3.13803 -1.01536 1.02480 1.06556 -3.09026 -1.00004 -2.08043 0.04694 2.13716 3.13351 -0.02311 -0.00375 3.12281 -3.13171 0.01089 0.00557 -3.13502 1.86112 -1.26690 -0.27922 2.87595 -2.32862 0.82655 -0.00079 -3.14145 -3.12720 0.01532 -0.00285 3.13956 3.13773 -0.00305 0.00352 -3.13901 -3.14020 0.00045 -0.00171 3.13909 -3.14126 -0.00046 3.13958 -0.00222 -0.00414 3.13724 -2.08991 2.10842 0.00816 1.05189 -1.03296 -3.13323 -3.13801 -1.04961 1.05610 1.07432 -3.12047 -1.01476 -1.07091 1.01749 3.12320 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 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 -0.00001 -0.00001 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 -0.00002 0.00006 -0.00002 -0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00008 -0.00011 0.00006 -0.00002 -0.00006 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00020 -0.00021 0.00006 -0.00002 0.00006 -0.00010 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00010 -0.00019 -0.00056 -0.00058 -0.00059 -0.00125 -0.00109 -0.00118 -0.00139 -0.00123 -0.00132 -0.00019 -0.00022 -0.00005 -0.00009 0.00015 0.00013 0.00001 -0.00001 0.00223 0.00214 0.00206 0.00196 0.00211 0.00201 0.00003 0.00003 0.00007 0.00006 0.00004 0.00003 0.00006 0.00006 0.00002 0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00002 -0.00001 0.00026 0.00020 0.00021 0.00015 -0.00151 -0.00148 -0.00127 -0.00145 -0.00142 -0.00121 0.00018 0.00017 0.00016 0.00024 0.00022 0.00021 0.00021 0.00020 0.00019 0.00000 -0.00005 0.00001 0.00001 -0.00006 0.00002 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00001 0.00011 -0.00001 0.00002 -0.00005 -0.00007 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00006 -0.00005 0.00005 -0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00006 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00010 -0.00007 -0.00130 -0.00138 -0.00139 0.00108 0.00109 0.00108 0.00114 0.00114 0.00114 -0.00003 -0.00006 -0.00008 -0.00012 0.00000 0.00004 0.00005 0.00009 0.00070 0.00052 0.00066 0.00049 0.00074 0.00056 0.00005 -0.00003 0.00009 0.00001 0.00001 -0.00002 -0.00003 -0.00005 0.00002 0.00009 0.00004 0.00012 -0.00004 -0.00002 -0.00007 -0.00005 0.00014 0.00003 0.00017 0.00006 -0.00055 -0.00053 -0.00049 -0.00044 -0.00042 -0.00038 -0.00004 -0.00006 -0.00004 0.00006 0.00003 0.00005 0.00007 0.00005 0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00004 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00015 0.00008 -0.00009 0.00001 -0.00009 -0.00007 -0.00003 -0.00003 0.00005 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00010 0.00008 -0.00004 0.00007 -0.00001 0.00022 -0.00026 0.00002 -0.00002 0.00012 -0.00008 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00026 -0.00186 -0.00196 -0.00199 -0.00017 0.00000 -0.00010 -0.00026 -0.00008 -0.00018 -0.00021 -0.00029 -0.00013 -0.00021 0.00015 0.00017 0.00007 0.00008 0.00293 0.00266 0.00272 0.00245 0.00285 0.00258 0.00008 0.00000 0.00015 0.00007 0.00005 0.00002 0.00003 0.00000 0.00004 0.00012 0.00002 0.00011 -0.00010 -0.00007 -0.00009 -0.00006 0.00040 0.00023 0.00038 0.00021 -0.00206 -0.00201 -0.00177 -0.00189 -0.00184 -0.00159 0.00014 0.00011 0.00011 0.00029 0.00025 0.00026 0.00029 0.00025 0.00025 2.63071 2.83453 2.36808 2.39407 2.88819 2.68167 2.68126 2.88546 2.08053 2.08978 2.66254 2.07038 2.65964 2.07154 2.68565 2.68507 2.84159 2.06947 2.06960 2.88329 2.88083 2.08793 2.08787 2.09027 2.09003 2.07936 2.08857 2.08484 2.08502 2.02612 2.10525 2.10182 2.07611 1.94932 1.92969 1.91344 1.90703 1.86646 1.89616 2.10240 2.08187 2.09881 2.10522 2.08597 2.09200 2.07228 2.14052 2.07038 2.10584 2.07850 2.09885 2.10450 2.11895 2.05973 2.15540 1.93686 2.19084 2.10556 2.10291 2.07472 1.86298 1.88779 1.88520 1.96836 1.96782 1.88842 1.93822 1.93916 1.90267 1.87415 1.90409 1.90495 1.91488 1.93658 1.93735 1.89051 1.89071 1.89254 0.01989 -3.10871 -3.13988 -1.01733 1.02282 1.06539 -3.09026 -1.00014 -2.08068 0.04686 2.13698 3.13330 -0.02340 -0.00388 3.12260 -3.13156 0.01106 0.00564 -3.13493 1.86404 -1.26424 -0.27650 2.87840 -2.32577 0.82913 -0.00071 -3.14145 -3.12705 0.01540 -0.00280 3.13957 3.13776 -0.00305 0.00356 -3.13889 -3.14018 0.00055 -0.00182 3.13902 -3.14135 -0.00051 3.13998 -0.00199 -0.00376 3.13745 -2.09197 2.10640 0.00639 1.05000 -1.03480 -3.13482 -3.13786 -1.04950 1.05622 1.07461 -3.12021 -1.01450 -1.07063 1.01774 3.12345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.007105 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.351656e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 12 13 13 13 14 14 14 15 15 15 11 13 11 12 5 6 7 11 16 17 9 18 10 19 9 10 12 20 21 14 15 22 23 24 25 26 27 28 29 1.3921 1.5 1.2531 1.2669 1.5284 1.4191 1.4189 1.5269 1.101 1.1058 1.409 1.0956 1.4074 1.0962 1.4212 1.4209 1.5037 1.0951 1.0952 1.5258 1.5245 1.1049 1.1049 1.1061 1.106 1.1003 1.1052 1.1032 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 4 4 4 11 11 16 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 1 1 2 3 3 8 1 1 1 15 15 22 12 12 12 24 24 25 13 13 13 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 6 7 7 11 16 17 16 17 17 9 18 18 10 19 19 10 12 12 8 20 20 8 21 21 2 5 5 8 14 14 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.0881 120.624 120.4244 118.9512 111.6793 110.5587 109.6373 109.2642 106.9453 108.6458 120.4604 119.2841 120.2499 120.6202 119.5156 119.8641 118.7325 122.6442 118.6232 120.6551 119.0892 120.2557 120.5798 121.4084 118.0118 123.4954 110.9743 125.5254 120.6392 120.4848 118.876 106.7407 108.1683 108.0096 112.7811 112.744 108.1988 111.0393 111.121 109.0135 107.382 109.0897 109.15 109.7156 110.9602 110.9993 108.3182 108.3295 108.435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 16 16 17 17 4 4 18 18 4 4 19 19 10 10 12 12 9 9 12 12 9 9 10 10 3 3 3 8 8 8 1 1 1 22 22 22 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 5 15 22 23 11 16 17 11 16 17 9 18 9 18 10 19 10 19 1 2 1 2 1 2 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 3 14 3 14 24 25 26 24 25 26 27 28 29 27 28 29 27 28 1.1394 -178.1013 -179.7956 -58.1761 58.7169 61.0519 -177.0587 -57.2982 -119.1996 2.6897 122.4503 179.5371 -1.3242 -0.215 178.9237 -179.4335 0.6242 0.3191 -179.6231 106.6341 -72.5878 -15.9981 164.78 -133.42 47.3581 -0.0451 -179.9917 -179.1754 0.878 -0.1635 179.8833 179.7785 -0.1746 0.202 -179.8521 -179.9203 0.0256 -0.0981 179.8566 -179.9808 -0.0261 179.8849 -0.1271 -0.2372 179.7507 -119.7431 120.8034 0.4673 60.2689 -59.1845 -179.5207 -179.7946 -60.1381 60.5102 61.5539 -178.7896 -58.1413 -61.3587 58.2978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,14,13,6,7,9,10,5,12,4,8,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s1s2s5;s3s8;s1;s12;s13;s5;s5;s6;s7;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306552 0.000000 8.525039 6.875672 0.000000 3.691956 2.835187 5.008913 0.000000 2.353411 2.432930 6.474081 1.491538 0.000000 4.501915 3.479516 4.773099 1.394843 2.500171 0.000000 4.530682 3.451536 4.199355 1.394819 2.500047 2.415972 0.000000 6.379640 4.891545 2.358770 2.789764 4.281302 2.416139 2.415982 0.000000 5.813857 4.477768 3.608256 2.415884 3.781894 1.394858 2.789657 1.394986 0.000000 5.836306 4.456285 2.805663 2.416032 3.781935 2.789891 1.394905 1.394900 2.416064 0.000000 1.366776 1.223558 7.206005 2.515454 1.516208 3.345385 3.346130 5.078963 4.574373 4.575093 0.000000 7.809564 6.196090 1.247129 4.244182 5.735720 3.747241 3.746522 1.454419 2.468331 2.467317 6.490218 0.000000 1.431256 2.714885 9.475260 4.877858 3.686045 5.603699 5.629502 7.403269 6.848916 6.870213 2.366762 8.784021 0.000000 8.661578 7.042158 2.383642 5.183232 6.636772 4.317538 4.999644 2.583733 2.923320 3.860266 7.362026 1.524739 9.605611 0.000000 2.398279 4.204414 10.850348 6.087816 4.735051 6.826224 6.868694 8.739126 8.139502 8.175296 3.662834 10.151214 1.513834 10.967411 0.000000 2.598816 3.110891 6.781633 2.130125 1.096872 3.349037 2.636296 4.766669 4.506377 4.005248 2.130801 6.194396 3.951562 7.239810 4.811467 0.000000 2.565315 3.134979 7.050761 2.127920 1.097011 2.633640 3.347012 4.763915 4.002378 4.504037 2.132012 6.191819 3.927973 6.908625 4.770670 1.765840 0.000000 4.382870 3.654302 5.721754 2.162030 2.718960 1.086830 3.405487 3.396365 2.147371 3.876662 3.418036 4.613980 5.438141 4.920545 6.563084 3.692860 2.452262 0.000000 4.435649 3.606821 4.852913 2.162120 2.718931 3.405570 1.086852 3.396121 3.876448 2.147222 3.419534 4.612859 5.485686 5.962575 6.641878 2.454634 3.691655 4.311475 0.000000 6.540672 5.214737 3.968875 3.382790 4.627120 2.127665 3.874429 2.178635 1.085454 3.415170 5.351189 2.726130 7.522322 2.564864 8.792559 5.430334 4.669047 2.429950 4.961278 0.000000 6.589982 5.192074 2.531389 3.391446 4.639013 3.876469 2.139987 2.169235 3.410054 1.086804 5.364495 2.707651 7.570502 4.225637 8.866318 4.686517 5.438180 4.963285 2.447384 4.331978 0.000000 2.072200 2.688870 9.510746 5.056077 4.032088 5.535190 5.928840 7.408839 6.730562 7.058045 2.645842 8.738708 1.095681 9.418533 2.147825 4.547685 4.172445 5.241449 5.960568 7.279551 7.828207 0.000000 2.072166 2.688923 9.354167 5.075437 4.031519 5.936793 5.578871 7.447243 7.077771 6.780524 2.645868 8.782226 1.095680 9.709750 2.147751 4.176193 4.525455 5.949422 5.295497 7.828889 7.355320 1.788472 0.000000 8.722691 7.330979 3.089953 5.220310 6.614077 4.238723 5.204594 2.890096 2.918432 4.199826 7.491888 2.161716 9.759140 1.093125 11.045280 7.210338 6.729029 4.712828 6.203775 2.383815 4.682578 9.585472 9.970627 0.000000 8.452145 6.706636 3.090003 5.221617 6.615083 4.239814 5.205687 2.890201 2.918832 4.200454 7.150106 2.161659 9.279390 1.093014 10.671219 7.343804 6.872225 4.713039 6.204265 2.383247 4.682842 8.979157 9.394951 1.804355 0.000000 9.689060 8.006649 2.474195 6.186357 7.658661 5.391056 5.864212 3.476979 3.996559 4.615018 8.372962 2.148158 10.613543 1.094757 11.995076 8.212540 7.969069 6.015038 6.758931 3.651702 4.767400 10.431325 10.666093 1.769751 1.769628 0.000000 3.355605 4.833082 11.628843 6.995840 5.708764 7.698106 7.737723 9.562729 8.972812 9.006980 4.505900 10.944789 2.161426 11.742751 1.093475 5.822266 5.787318 7.423765 7.497093 9.598534 9.669997 2.496790 2.496696 11.874989 11.381230 12.756334 0.000000 2.655573 4.631275 10.990771 6.235546 4.827553 7.136577 6.882153 8.941333 8.453537 8.239997 3.949734 10.369835 2.158132 11.292170 1.095036 4.652013 4.927679 6.978755 6.506958 9.191761 8.852313 3.062353 2.496353 11.356815 11.091926 12.305235 1.779984 0.000000 2.655668 4.631329 11.122257 6.220153 4.828109 6.811806 7.164250 8.910000 8.169973 8.466200 3.949802 10.333717 2.158169 11.047018 1.095100 4.982926 4.611168 6.396229 7.050154 8.736541 9.242685 2.496436 3.062349 11.025940 10.747972 12.105777 1.780020 1.759048 0.000000 2.2344106 0.2053575 0.2007810 -9.95728 -9.92604 -9.92040 -9.91555 -9.91447 -9.91175 -9.91041 -9.91004 -9.89608 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0.85384 0.86921 0.88444 0.90611 0.93032 0.93643 0.97196 0.98031 0.99223 1.02463 1.02933 1.04757 1.06052 1.07663 1.08380 1.08671 1.10490 1.11564 1.12776 1.15568 1.16902 1.21704 1.26091 1.32270 1.38236 1.38519 1.47779 1.66294 1.66920 1.72395 22.29842 22.42148 22.48833 22.50420 22.57096 22.57865 22.61866 22.62294 22.66504 22.68934 22.72914 22.80377 41.50428 41.53851 41.55291 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 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 -18.81435 -18.76702 -18.74324 -10.03458 -9.97938 -9.95728 -9.92604 -9.92040 -9.91555 -9.91447 -9.91175 -9.91041 -9.91004 -9.89608 -9.89017 -1.03797 -0.95766 -0.95157 -0.80471 -0.74599 -0.71826 -0.69473 -0.68019 -0.65308 -0.59851 -0.56372 -0.55885 -0.52006 -0.50743 -0.46169 -0.46084 -0.44545 -0.43749 -0.41524 -0.40852 -0.40197 -0.40035 -0.39362 -0.38686 -0.36655 -0.36052 -0.35974 -0.34393 -0.34197 -0.33876 -0.32252 -0.31778 -0.31073 -0.30777 -0.30505 -0.26668 -0.24069 -0.23851 -0.23143 -0.19325 -0.08923 -0.05118 -0.03991 0.00090 0.06949 0.07902 0.08461 0.09108 0.10337 0.10805 0.11617 0.13355 0.13866 0.14869 0.15116 0.15602 0.16030 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0.000000 3.386874 3.184466 5.097681 0.000000 2.406482 2.474955 6.594140 1.528376 0.000000 4.227928 3.235486 4.868804 1.419057 2.561112 0.000000 4.083459 4.455878 4.241556 1.418883 2.558420 2.444638 0.000000 5.887064 5.497754 2.409932 2.852966 4.381312 2.459035 2.456506 0.000000 5.414504 4.514400 3.705633 2.454813 3.857257 1.408973 2.820290 1.421173 0.000000 5.302766 5.456346 2.834370 2.455253 3.855184 2.822824 1.407400 1.420892 2.445433 0.000000 1.392120 1.253134 7.406920 2.528147 1.526900 3.122992 3.620156 5.150905 4.437512 4.800672 0.000000 7.307464 6.896262 1.266893 4.356046 5.884267 3.853326 3.817408 1.503681 2.566372 2.515358 6.615445 0.000000 1.499960 2.759986 8.957811 4.668108 3.799710 5.258003 5.398040 6.940001 6.376562 6.493129 2.454464 8.285201 0.000000 8.195677 7.403458 2.427818 5.290280 6.785329 4.419255 5.064939 2.608635 3.010347 3.899593 7.366584 1.525784 9.046284 0.000000 2.427174 4.247897 9.647075 5.670763 4.817293 6.455402 6.111933 7.843973 7.494348 7.201157 3.722067 9.135939 1.524467 10.029151 0.000000 2.424298 3.319855 6.876242 2.174838 1.100982 3.467937 2.641090 4.876301 4.628814 4.045911 2.157047 6.344393 3.920026 7.414031 4.622495 0.000000 3.195274 2.709292 7.125581 2.166751 1.105840 2.842742 3.287240 4.862831 4.175506 4.489239 2.130392 6.343051 4.481340 7.125108 5.585672 1.792641 0.000000 4.253021 2.683824 5.840133 2.176010 2.757194 1.095602 3.436007 3.451997 2.177354 3.918339 2.969808 4.740806 5.114763 5.053927 6.467672 3.820824 2.772710 0.000000 4.004618 4.892169 4.892608 2.178870 2.757072 3.438237 1.096212 3.447827 3.916496 2.172309 3.850947 4.687079 5.378251 6.032769 5.856838 2.377780 3.540121 4.341272 0.000000 6.196691 4.973977 4.059573 3.439888 4.724505 2.164434 3.915317 2.188002 1.095109 3.443649 5.140543 2.802426 7.019936 2.643732 8.222858 5.590127 4.919347 2.493382 5.011515 0.000000 6.047780 6.454390 2.472161 3.455690 4.744549 3.917770 2.187858 2.163344 3.428397 1.095185 5.712864 2.678947 7.230676 4.196795 7.768824 4.746295 5.409870 5.013285 2.524045 4.337617 0.000000 2.122297 2.690526 9.735564 5.175295 4.124512 5.656768 6.087125 7.594166 6.873397 7.232092 2.704853 8.978107 1.104879 9.650529 2.202081 4.336637 4.562091 5.317004 6.112292 7.437313 8.042917 0.000000 2.120224 2.709570 8.565714 4.658280 4.103536 5.006535 5.403129 6.591533 5.982953 6.319635 2.706247 7.845506 1.104857 8.488497 2.201607 4.422444 4.836612 4.840991 5.557683 6.520461 7.081358 1.789965 0.000000 8.385222 7.374589 3.155710 5.319998 6.754154 4.324841 5.272432 2.910113 2.983925 4.244437 7.412580 2.182520 9.291480 1.106143 10.377882 7.451233 6.922288 4.830611 6.280353 2.433870 4.671932 9.793661 8.787008 0.000000 7.913172 7.005633 3.162192 5.310006 6.746504 4.312869 5.263638 2.903666 2.971977 4.238234 7.100697 2.183419 8.605989 1.105972 9.621986 7.456768 7.137374 4.812169 6.271026 2.419620 4.668190 9.194168 7.943464 1.782600 0.000000 9.187836 8.478018 2.527513 6.300489 7.812784 5.499310 5.937638 3.517076 4.091482 4.666611 8.414143 2.152376 10.025778 1.100349 10.947492 8.386128 8.174427 6.153942 6.836915 3.735400 4.746873 10.670087 9.446030 1.797346 1.797879 0.000000 3.400083 4.892128 10.481009 6.627693 5.806051 7.292680 7.112465 8.700748 8.298428 8.141206 4.584542 9.947240 2.163863 10.760877 1.105222 5.689903 6.533737 7.223597 6.908887 8.949134 8.712942 2.552799 2.550999 11.135589 10.268988 11.666801 0.000000 2.679359 4.674565 9.036882 5.518783 4.896797 6.368644 5.721351 7.430306 7.264393 6.704916 4.000222 8.639433 2.178170 9.610758 1.103247 4.615836 5.809832 6.554501 5.403778 8.045550 7.154726 3.115412 2.549773 10.056261 9.233210 10.467089 1.790287 0.000000 2.683099 4.665036 10.154741 5.964080 4.916946 6.893692 6.373821 8.334825 8.015782 7.573473 4.001320 9.681690 2.178735 10.652995 1.103343 4.536508 5.585892 6.915486 5.975375 8.806925 8.109980 2.550029 3.115533 10.948863 10.330622 11.585674 1.790492 1.790080 0.000000 1.3461360 0.2267601 0.2180429 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= 170 170 171 171 171 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6182 LenP2D= 20373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.38D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.119658474567 -690.228025529731 -0.108367055164 -690.311397288446 -0.083371758716 -689.840535843187 0.470861445259 -690.425702702240 -0.585166859053 -690.463064099437 -0.037361397197 -690.464027864360 -0.000963764924 -690.464065986734 -0.000038122374 -690.464071763210 -0.000005776476 -690.464030374164 0.000041389047 -690.464030282319 0.000000091845 -690.464030613614 -0.000000331295 -690.464030669540 -0.000000055926 -690.464030690247 -0.000000020706 -690.464030690551 -0.000000000304 -690.464030690615 -0.000000000064 -690.464030690621 -0.000000000005 -690.464030691 17 6.880822539173e+02 -3.450355457635e+03 1.152544543792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69094774e+00 9.45715313e-01 -7.44250003e-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 8 8 8 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 0.000012686 -0.000300976 -0.021550395 -0.004015811 0.000574161 0.039627402 -0.013603852 -0.029402780 0.004588264 0.012191252 0.000573848 -0.002941922 0.002706698 0.000702672 -0.007542199 -0.003204443 0.008341556 0.000521351 -0.006205807 -0.008300364 0.002003913 -0.003043000 0.006428926 0.000412733 0.009689155 0.014102347 -0.002754006 0.008426898 -0.017422795 -0.001088388 -0.015167881 -0.001080284 -0.031037536 -0.020517214 0.015259630 0.004396601 0.025699726 0.001045056 0.018989578 -0.000934948 -0.005147753 0.000459949 -0.000430033 -0.000128833 -0.009420031 0.004588075 -0.003325828 -0.003905122 0.004920112 0.002620274 -0.004116521 0.004613487 0.004567224 -0.001401799 0.004381714 -0.004630528 -0.000904531 -0.006089386 0.003250048 0.001350975 -0.007683402 -0.001375728 0.001950482 -0.003545790 0.003262164 0.006497199 -0.003288703 -0.003245151 0.006637790 0.002108459 0.008045733 -0.004438883 0.003790018 0.008343473 0.002325329 -0.003218564 -0.002989707 0.000942361 0.003962473 0.000205186 0.005100840 0.002115787 -0.005783186 -0.002257663 0.001742293 0.005811614 -0.002445770 0.039627402 0.009601880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.478255981809 -690.478282730797 -0.000026748987 -690.478265742511 0.000016988286 -690.478265943946 -0.000000201435 -690.478265856556 0.000000087390 -690.478265991146 -0.000000134589 -690.478265998410 -0.000000007264 -690.478265998662 -0.000000000252 -690.478265998710 -0.000000000049 -690.478265998738 -0.000000000027 -690.478265999 10 6.871090478417e+02 -3.433684778458e+03 1.144828129393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85923 0.95637 0.88979 1.08433 1.17917 1.14319 0.27813 0.38179 0.35272 1.13254 0.85917 0.97598 0.85745 1.19267 1.05714 1.12634 0.42538 0.23949 0.38042 1.13255 0.85915 0.97690 0.86716 1.23772 1.09853 1.02551 0.40009 0.25427 0.37577 1.17444 0.81398 0.75921 0.39837 0.86082 0.92285 0.78043 -0.07053 -0.22960 0.13330 1.17419 0.81413 0.72218 0.73500 0.86804 0.95303 0.88838 0.09995 0.23626 0.15630 1.17437 0.81400 0.75022 0.56987 0.89373 0.93784 0.78618 0.08189 0.17394 0.19123 1.17439 0.81402 0.75157 0.56191 0.90026 0.91970 0.79319 0.12865 0.13695 0.23756 1.17438 0.81392 0.75362 0.47075 0.87994 0.91660 0.80516 -0.03038 -0.25520 0.17434 1.17440 0.81396 0.75209 0.57757 0.89955 0.92873 0.77856 0.08034 0.10874 0.22597 1.17441 0.81399 0.75554 0.56116 0.89338 0.94881 0.76028 0.10326 0.15443 0.18344 1.17467 0.81395 0.80833 0.24835 0.80052 0.82475 0.80028 0.08411 0.05973 0.10290 1.17467 0.81385 0.79427 0.34357 0.87272 0.86608 0.70843 0.08750 0.05534 0.15820 1.17445 0.81423 0.75119 0.60216 0.81938 0.92713 0.82675 0.09127 0.09994 0.12329 1.17419 0.81426 0.72605 0.71900 0.92111 0.90258 0.91442 0.22971 0.18820 0.20105 1.17421 0.81437 0.72613 0.68297 0.90794 0.88449 0.92945 0.18555 0.15061 0.21653 0.50944 0.24909 0.50474 0.24745 0.51178 0.22251 0.51542 0.24617 0.51704 0.24047 0.50933 0.21269 0.51262 0.25700 0.51281 0.25448 0.50459 0.25739 0.50474 0.25684 0.50585 0.23390 0.50694 0.27952 0.50847 0.25873 0.50870 0.26110 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 O O O 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 -0.257174 -0.246579 -0.227654 0.456714 -0.647465 -0.373287 -0.418219 0.296871 -0.339905 -0.348693 0.282403 0.125374 -0.229774 -0.790570 -0.672248 0.241473 0.247818 0.265709 0.238410 0.242494 0.277977 0.230374 0.232704 0.238023 0.238420 0.260256 0.213538 0.232802 0.230207 0.00000 1.24467004e+00 4.52641437e-01 -1.05218306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1636 1.1505 -0.2674 3.3769 -84.7238 -93.8092 -84.5021 -16.8489 1.8456 2.9174 2.9546 -6.1308 3.1762 -16.8489 1.8456 2.9174 80.0623 -52.4416 37.2136 -18.8460 38.2376 34.3192 0.4370 -10.0437 7.1744 -10.7436 -5153.9985 -731.4737 -514.4873 -372.6433 223.3764 -204.6282 44.6357 90.8594 26.3465 -1137.6956 -950.4877 -201.0507 51.5153 50.7200 -41.9719 0 -690.478266 7.965E-9 1.15E-5 2.1966709,-4.5581317,2.3614608,-12.5267609,1.3721858,2.1690275 C01 [X(C12H14O3)] 1.24467 0.4526414 -0.1052183 @ -0.000002338 0.000010986 -0.000025949 0.000003608 -0.000002441 -0.000004852 0.000007561 -0.000000429 0.000011209 0.000009561 -0.000030674 -0.000018560 -0.000016194 -0.000030250 0.000009911 -0.000028299 0.000023525 0.000007941 0.000017338 0.000012817 -0.000005114 0.000007717 -0.000014712 -0.000008546 0.000019554 0.000003453 -0.000010097 -0.000023457 0.000010842 0.000011898 0.000007118 -0.000000414 0.000022928 -0.000010892 -0.000000827 0.000005725 -0.000003164 -0.000002982 0.000021885 -0.000017896 0.000012091 -0.000039764 0.000002255 -0.000000400 -0.000005032 -0.000001274 0.000007411 0.000002173 0.000000246 0.000012216 -0.000002630 0.000007227 -0.000004669 0.000002471 -0.000001283 -0.000002935 0.000003902 -0.000002137 0.000002213 0.000002719 0.000004855 -0.000003046 -0.000000534 0.000002799 -0.000003922 -0.000007996 0.000002504 0.000006663 -0.000002369 0.000007967 0.000003530 0.000011075 0.000008618 -0.000005438 0.000010133 0.000000643 -0.000001848 0.000002718 -0.000001366 0.000000548 0.000003182 -0.000003197 0.000000557 -0.000000453 0.000001926 -0.000001867 0.000002025 192.12659999999994 AuxInfo=1/0/N:15,14,13,6,7,9,10,5,12,4,8,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s1s2s5;s3s8;s1;s12;s13;s5;s5;s6;s7;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000073716 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,13,6,7,9,10,5,12,4,8,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s1s2s5;s3s8;s1;s12;s13;s5;s5;s6;s7;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2485.inp" -scrdir="/scratch/" chk=000073716-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073716 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 16 16 16 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 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 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 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 (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| 0.000087 0.000032 0.109742 0.031899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.472831e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.2693568762 178 416 178 55 55 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 29 29 29 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,13,6,7,9,10,5,12,4,8,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s1s2s5;s3s8;s1;s12;s13;s5;s5;s6;s7;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331058 0.000000 7.942447 7.835275 0.000000 3.386875 3.184466 5.097681 0.000000 2.406483 2.474954 6.594140 1.528376 0.000000 4.227929 3.235486 4.868804 1.419057 2.561111 0.000000 4.083460 4.455878 4.241556 1.418883 2.558420 2.444638 0.000000 5.887065 5.497754 2.409931 2.852966 4.381312 2.459035 2.456507 0.000000 5.414504 4.514399 3.705633 2.454813 3.857257 1.408972 2.820291 1.421174 0.000000 5.302767 5.456346 2.834371 2.455252 3.855183 2.822823 1.407400 1.420893 2.445433 0.000000 1.392120 1.253135 7.406920 2.528147 1.526900 3.122992 3.620156 5.150905 4.437511 4.800672 0.000000 7.307464 6.896262 1.266893 4.356046 5.884267 3.853326 3.817409 1.503681 2.566372 2.515358 6.615445 0.000000 1.499960 2.759985 8.957811 4.668107 3.799709 5.258003 5.398040 6.940002 6.376561 6.493129 2.454464 8.285201 0.000000 8.195678 7.403457 2.427818 5.290280 6.785329 4.419254 5.064939 2.608634 3.010347 3.899593 7.366584 1.525785 9.046284 0.000000 2.427173 4.247897 9.647076 5.670763 4.817293 6.455402 6.111933 7.843974 7.494347 7.201157 3.722067 9.135939 1.524467 10.029151 0.000000 2.424299 3.319855 6.876242 2.174838 1.100982 3.467937 2.641090 4.876301 4.628813 4.045910 2.157047 6.344393 3.920026 7.414031 4.622495 0.000000 3.195273 2.709291 7.125581 2.166751 1.105840 2.842743 3.287239 4.862832 4.175505 4.489239 2.130391 6.343051 4.481339 7.125107 5.585672 1.792641 0.000000 4.253022 2.683824 5.840133 2.176011 2.757194 1.095603 3.436008 3.451997 2.177353 3.918339 2.969809 4.740806 5.114763 5.053926 6.467672 3.820825 2.772710 0.000000 4.004618 4.892169 4.892609 2.178870 2.757072 3.438237 1.096212 3.447828 3.916496 2.172309 3.850947 4.687079 5.378250 6.032770 5.856838 2.377780 3.540121 4.341273 0.000000 6.196692 4.973977 4.059573 3.439888 4.724505 2.164434 3.915318 2.188002 1.095109 3.443649 5.140544 2.802426 7.019936 2.643732 8.222858 5.590127 4.919347 2.493382 5.011515 0.000000 6.047780 6.454389 2.472162 3.455689 4.744549 3.917769 2.187858 2.163344 3.428397 1.095184 5.712864 2.678947 7.230676 4.196795 7.768824 4.746295 5.409870 5.013285 2.524045 4.337616 0.000000 2.122296 2.690527 9.735564 5.175295 4.124512 5.656768 6.087125 7.594166 6.873397 7.232092 2.704853 8.978107 1.104879 9.650529 2.202081 4.336637 4.562090 5.317004 6.112292 7.437313 8.042916 0.000000 2.120224 2.709570 8.565714 4.658280 4.103535 5.006535 5.403129 6.591534 5.982953 6.319635 2.706247 7.845507 1.104857 8.488498 2.201607 4.422444 4.836612 4.840992 5.557683 6.520461 7.081358 1.789965 0.000000 8.385222 7.374589 3.155710 5.319998 6.754153 4.324841 5.272432 2.910112 2.983925 4.244437 7.412580 2.182520 9.291479 1.106143 10.377881 7.451233 6.922287 4.830610 6.280353 2.433869 4.671932 9.793661 8.787008 0.000000 7.913172 7.005633 3.162192 5.310006 6.746504 4.312868 5.263638 2.903665 2.971977 4.238234 7.100697 2.183419 8.605989 1.105971 9.621986 7.456768 7.137373 4.812168 6.271027 2.419619 4.668190 9.194168 7.943464 1.782599 0.000000 9.187837 8.478017 2.527513 6.300489 7.812783 5.499309 5.937638 3.517076 4.091482 4.666611 8.414143 2.152376 10.025778 1.100349 10.947492 8.386128 8.174427 6.153942 6.836915 3.735400 4.746873 10.670087 9.446030 1.797346 1.797879 0.000000 3.400083 4.892129 10.481009 6.627693 5.806051 7.292680 7.112465 8.700748 8.298428 8.141206 4.584542 9.947240 2.163864 10.760877 1.105222 5.689904 6.533736 7.223597 6.908887 8.949134 8.712942 2.552799 2.550999 11.135589 10.268989 11.666801 0.000000 2.679358 4.674565 9.036882 5.518782 4.896797 6.368644 5.721350 7.430306 7.264392 6.704916 4.000222 8.639432 2.178170 9.610757 1.103248 4.615835 5.809831 6.554501 5.403777 8.045549 7.154725 3.115412 2.549772 10.056260 9.233210 10.467088 1.790288 0.000000 2.683098 4.665036 10.154741 5.964079 4.916946 6.893692 6.373821 8.334824 8.015781 7.573473 4.001320 9.681690 2.178735 10.652994 1.103343 4.536507 5.585891 6.915486 5.975375 8.806925 8.109979 2.550029 3.115533 10.948862 10.330622 11.585673 1.790493 1.790080 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,13,6,7,9,10,5,12,4,8,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s6s8;s7s8;s1s2s5;s3s8;s1;s12;s13;s5;s5;s6;s7;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3461362 0.2267601 0.2180429 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= 7021 NPrTT= 35868 LenC2= 6182 LenP2D= 20373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.38D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.149080402789 -690.059251943132 0.089828459657 -690.338104559334 -0.278852616202 -690.361562792520 -0.023458233186 -690.469382005049 -0.107819212529 -690.476411601205 -0.007029596157 -690.477946174046 -0.001534572840 -690.478175823635 -0.000229649589 -690.478187473497 -0.000011649862 -690.478281945339 -0.000094471842 -690.478281295756 0.000000649583 -690.478282208936 -0.000000913180 -690.478282209157 -0.000000000221 -690.478282245420 -0.000000036263 -690.478282248172 -0.000000002752 -690.478282248275 -0.000000000103 -690.478282248275 -0.000000000001 -690.478282248282 -0.000000000007 -690.478282248 18 6.871089292900e+02 -3.433684560873e+03 1.144827992459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 4160749568 MDV= 4033726775 LenX= 4033726775 LenY= 4033694650 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782548. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.45D+02 1.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.05D+02 3.20D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 3.56D-01 6.05D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.36D-04 1.04D-03. 56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.75D-08 1.39D-05. 4 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.40D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 6.16D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.690 -5.831 131.355 -15.679 -11.547 97.989 307.892 -35.958 286.528 -40.914 -40.558 164.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.500S Tue Jun 6 23:44:50 2017 -18.81359 -18.76761 -18.75159 -10.03716 -9.99008 -9.96286 -9.93784 -9.92792 -9.92342 -9.92231 -9.91830 -9.91605 -9.91570 -9.90143 -9.89947 -1.01433 -0.94588 -0.93681 -0.79550 -0.73769 -0.70988 -0.69047 -0.67901 -0.65215 -0.58866 -0.56074 -0.55810 -0.51474 -0.50183 -0.46016 -0.45172 -0.43731 -0.42777 -0.41393 -0.41111 -0.40360 -0.39743 -0.38448 -0.37740 -0.36759 -0.36113 -0.35707 -0.35028 -0.34310 -0.33665 -0.32682 -0.31557 -0.31115 -0.30688 -0.30496 -0.26455 -0.24324 -0.23719 -0.22770 -0.20093 -0.09605 -0.05426 -0.04992 -0.00832 0.04579 0.07820 0.08484 0.09234 0.09587 0.10156 0.11295 0.12401 0.13397 0.13871 0.14139 0.15172 0.15606 0.15793 0.15949 0.16493 0.17165 0.17266 0.18237 0.18825 0.19971 0.20230 0.21705 0.22513 0.24263 0.24744 0.25221 0.26110 0.26479 0.27205 0.27568 0.28122 0.29041 0.29873 0.30765 0.31915 0.32656 0.33045 0.33435 0.34851 0.35172 0.36558 0.37476 0.38090 0.38887 0.40032 0.40575 0.41353 0.42691 0.43191 0.43360 0.45915 0.45963 0.46393 0.47657 0.49499 0.51073 0.52762 0.53561 0.56109 0.60103 0.61858 0.63725 0.65058 0.66019 0.68437 0.69964 0.75119 0.75990 0.76296 0.78177 0.81059 0.82745 0.84666 0.85185 0.86923 0.88021 0.89891 0.92090 0.93819 0.94647 0.97449 0.98549 1.01668 1.03981 1.04805 1.05081 1.05689 1.06248 1.07718 1.08209 1.10741 1.11694 1.13179 1.18041 1.22620 1.25209 1.31930 1.36561 1.37691 1.45931 1.64074 1.65728 1.70690 22.28072 22.42714 22.48203 22.49521 22.56534 22.57352 22.60839 22.61188 22.64451 22.65966 22.71996 22.77461 41.49581 41.52300 41.54081 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 O O O 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 -0.257212 -0.246573 -0.227684 0.456646 -0.647315 -0.373159 -0.418337 0.296979 -0.340130 -0.348560 0.282395 0.125373 -0.229716 -0.790516 -0.672217 0.241418 0.247794 0.265672 0.238460 0.242522 0.277957 0.230363 0.232684 0.238001 0.238397 0.260247 0.213531 0.232788 0.230193 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 O O O C C C C C C C C C C C C -0.257212 -0.246573 -0.227684 0.456646 -0.158103 -0.107487 -0.179877 0.296979 -0.097608 -0.070603 0.282395 0.125373 0.233332 -0.053872 0.004294 0.00000 -1.27192582e+00 3.82995344e-01 -2.22176617e-02 1.94690426e+02 -5.83069370e+00 1.31355047e+02 -1.56790424e+01 -1.15465540e+01 9.79893606e+01 -8.0830 -2.3023 -0.0006 -0.0006 -0.0005 4.0165 10.3287 25.2057 43.9278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6084 24.8549 43.8784 59.4411 69.8494 106.8785 134.3530 150.9129 165.7209 193.0477 250.5432 266.1476 304.0345 340.0757 356.5337 400.6171 405.2561 448.6039 473.5209 544.0430 585.9726 596.2626 632.2801 669.7056 713.8832 760.1959 790.7375 797.6173 816.3801 853.8044 867.0156 917.4332 937.7775 951.1754 978.0564 996.6516 1011.2257 1023.2354 1027.3755 1072.4980 1098.2460 1114.9052 1126.5152 1135.2448 1193.3886 1207.9481 1227.1651 1249.2806 1274.1209 1287.7856 1314.5001 1356.3992 1369.9291 1385.7590 1402.0880 1411.9539 1447.4018 1452.1735 1461.2080 1463.7387 1473.2326 1486.0107 1500.6075 1565.8594 1598.1382 1618.4385 1634.7339 2985.0419 2997.1932 3012.9499 3014.5121 3069.1095 3072.0539 3093.8819 3099.1934 3109.2655 3125.2498 3131.9124 3137.9131 3156.9319 3161.0739 3.8774 3.8595 2.6306 5.7930 4.6579 3.9481 1.0557 3.4708 3.0558 3.8613 1.4157 4.4193 3.8402 4.2219 3.9011 2.5150 2.8069 3.7285 3.5023 5.1751 4.0499 2.6050 6.6990 4.6030 3.8227 4.6067 3.4263 1.1091 2.6849 1.4798 1.6868 4.9060 2.0763 2.0779 1.3907 1.3812 3.1412 2.4371 1.8270 2.4903 1.8004 2.1595 1.4146 1.4684 1.1433 2.7501 1.6238 1.1410 3.7886 1.5560 1.3663 1.4203 1.2669 4.7475 1.2672 3.0293 1.0971 1.0958 1.0498 1.0402 1.0624 1.0672 2.5155 6.5616 7.5285 6.7658 9.3754 1.0376 1.0359 1.0582 1.0623 1.0968 1.1066 1.0985 1.0994 1.1028 1.0991 1.0889 1.0878 1.0953 1.0968 0.0000 0.0014 0.0030 0.0121 0.0134 0.0266 0.0112 0.0466 0.0494 0.0848 0.0524 0.1844 0.2091 0.2877 0.2922 0.2378 0.2716 0.4421 0.4627 0.9025 0.8193 0.5457 1.5779 1.2164 1.1478 1.5685 1.2622 0.4157 1.0543 0.6356 0.7471 2.4329 1.0758 1.1076 0.7838 0.8083 1.8925 1.5034 1.1362 1.6877 1.2794 1.5815 1.0577 1.1150 0.9593 2.3643 1.4408 1.0492 3.6237 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