Gaussian 09 GINC-KIMIK2065 CBGUSER 000223595 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,13,14,4,5,11,12,6,7,9,8,10,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10847.inp" -scrdir="/scratch/" chk=000223595.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223595 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 12 13 13 14 14 15 8 10 29 10 5 6 16 17 7 18 19 8 20 21 10 22 23 9 11 12 13 24 14 25 15 26 15 27 28 1.2124 1.3808 0.9932 1.2075 1.5333 1.5326 1.1122 1.1067 1.5322 1.1106 1.1096 1.5164 1.1094 1.1104 1.4976 1.1128 1.114 1.4985 1.4017 1.4038 1.3973 1.0891 1.3972 1.0935 1.3995 1.0888 1.3983 1.0891 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 22 1 1 6 8 8 11 2 2 3 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 6 9 9 11 12 12 3 7 7 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 112.8259 111.68 109.7062 110.278 109.15 109.4643 106.4163 111.1305 109.685 110.6253 109.6586 109.8546 105.7442 112.3693 110.3018 109.5218 110.2475 108.5513 105.6078 111.1195 111.033 110.7434 108.7193 110.0693 104.967 122.365 120.9501 116.6833 122.3565 117.9069 119.7308 119.3345 109.4286 131.2306 119.9819 120.5978 119.4183 120.1737 119.3321 120.493 120.1307 119.9301 119.9392 119.9216 119.9416 120.1363 120.0557 119.9404 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 22 22 23 23 1 1 6 6 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 7 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 10 22 23 10 22 23 10 22 23 1 9 1 9 1 9 2 3 2 3 2 3 11 12 11 12 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -0.2538 -179.4415 -178.1511 -56.7305 59.5377 -56.9955 64.4252 -179.3067 59.9001 -178.6793 -62.4111 76.3148 -47.1396 -162.9588 -45.1632 -168.6177 75.5631 -161.2691 75.2765 -40.5427 -172.7102 -51.5707 64.6296 65.8537 -173.0068 -56.8065 -49.9536 71.186 -172.6137 16.1401 -163.3985 139.6249 -39.9137 -105.1435 75.3179 -158.9677 21.974 78.5443 -100.5141 -35.9193 145.0224 152.309 -26.8106 -28.1455 152.7349 -179.6261 -0.151 -0.522 178.9531 -179.9703 0.4373 0.8862 -178.7063 -0.1355 179.8351 -179.6168 0.3538 -0.5902 179.6793 178.9975 -0.733 0.4341 -179.7362 -179.5365 0.2932 -0.0707 -179.9002 179.6593 -0.1702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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= 6157 LenP2D= 20377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.59D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00173 0.00297 0.00339 0.00386 0.00611 0.01708 0.01947 0.02052 0.02078 0.02094 0.02102 0.02107 0.02110 0.02117 0.02144 0.03191 0.03586 0.03655 0.03731 0.03912 0.04523 0.04832 0.04864 0.05271 0.05337 0.08156 0.08378 0.09584 0.09665 0.12073 0.12173 0.12802 0.13280 0.15760 0.15962 0.16000 0.16002 0.16013 0.16077 0.21748 0.21944 0.21991 0.22005 0.22025 0.23009 0.23591 0.24041 0.25079 0.25603 0.25937 0.28822 0.29249 0.29796 0.30052 0.31366 0.32162 0.32299 0.32379 0.32396 0.32600 0.32643 0.32838 0.33005 0.33292 0.34424 0.34517 0.34862 0.34930 0.35060 0.37735 0.41616 0.42324 0.45665 0.45750 0.45853 0.47394 0.49223 0.50289 0.88736 1.00651 RFO step: Lambda=-4.09434947D-09. 1 2 0.00072267 0.00000044 0.00000035 0.00000006 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.39391 2.65844 1.88218 2.36278 2.91932 2.91335 2.09171 2.09512 2.91051 2.08708 2.09196 2.90168 2.09590 2.09789 2.86428 2.09728 2.09010 2.84393 2.68627 2.68711 2.66695 2.06888 2.66134 2.06957 2.67312 2.07012 2.67659 2.07006 2.07078 1.90172 1.97027 1.90770 1.90948 1.89843 1.90112 1.87440 1.94836 1.91068 1.92345 1.90702 1.90730 1.86508 1.98273 1.92430 1.92645 1.90406 1.87527 1.84537 1.97509 1.93405 1.94276 1.87028 1.89048 1.84503 2.10950 2.10093 2.07261 2.13939 2.06551 2.07827 2.12194 1.93739 2.22375 2.10090 2.10049 2.08179 2.10383 2.05943 2.11993 2.09588 2.09363 2.09368 2.09444 2.09478 2.09397 2.09305 2.09437 2.09577 0.00620 -3.12150 -3.09954 -0.98575 1.06076 -0.98425 1.12953 -3.10714 1.06367 -3.10573 -1.05921 1.29831 -0.84500 -2.87738 -0.82223 -2.96554 1.28527 -2.86018 1.27970 -0.75268 -3.03332 -0.93205 1.11593 1.13395 -3.04796 -0.99998 -0.90113 1.20015 -3.03506 0.09700 -3.06276 2.25140 -0.90836 -2.03904 1.08439 -2.94661 0.20989 1.19938 -1.92731 -0.78377 2.37272 3.10763 -0.02810 -0.01589 3.13157 -3.13515 0.00423 0.00054 3.13992 3.13702 -0.00391 0.00108 -3.13985 -0.00178 3.14071 -3.14118 0.00130 -0.00146 3.14007 3.13945 -0.00221 0.00140 -3.13988 -3.14108 0.00083 0.00021 3.14149 -3.14132 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00008 0.00009 -0.00005 -0.00006 -0.00006 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00006 0.00005 0.00007 0.00006 0.00003 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 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 -0.00003 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00035 -0.00033 -0.00032 -0.00041 -0.00040 -0.00039 -0.00037 -0.00036 -0.00035 -0.00016 -0.00016 -0.00018 -0.00012 -0.00013 -0.00015 -0.00010 -0.00011 -0.00012 -0.00038 -0.00041 -0.00037 -0.00040 -0.00043 -0.00039 -0.00038 -0.00042 -0.00037 0.00009 0.00010 0.00011 0.00012 0.00012 0.00013 -0.00001 0.00004 0.00002 0.00007 0.00001 0.00006 0.00002 0.00011 0.00001 0.00010 0.00007 0.00005 -0.00002 -0.00005 0.00001 -0.00009 0.00011 0.00001 -0.00007 -0.00001 -0.00005 0.00001 -0.00010 -0.00008 0.00001 0.00002 0.00008 0.00003 0.00002 -0.00003 0.00000 0.00005 -0.00001 0.00004 -0.00005 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00005 -0.00002 0.00000 0.00008 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00004 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00006 -0.00003 -0.00006 0.00010 -0.00007 0.00000 -0.00005 -0.00003 0.00003 0.00002 -0.00002 0.00005 0.00005 -0.00003 -0.00001 0.00007 -0.00007 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00091 -0.00087 -0.00087 -0.00089 -0.00085 -0.00085 -0.00090 -0.00085 -0.00085 -0.00028 -0.00043 -0.00037 -0.00031 -0.00046 -0.00040 -0.00026 -0.00040 -0.00035 -0.00067 -0.00069 -0.00063 -0.00071 -0.00074 -0.00068 -0.00069 -0.00071 -0.00065 0.00029 0.00023 0.00036 0.00030 0.00037 0.00031 -0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00001 0.00003 0.00013 0.00009 0.00019 0.00002 -0.00001 -0.00008 -0.00011 0.00002 -0.00009 0.00012 0.00001 -0.00001 0.00004 0.00002 0.00007 -0.00006 -0.00005 0.00005 0.00006 0.00007 0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00005 0.00000 2.39386 2.65843 1.88218 2.36276 2.91932 2.91333 2.09171 2.09514 2.91051 2.08708 2.09197 2.90164 2.09589 2.09791 2.86433 2.09726 2.09010 2.84401 2.68625 2.68712 2.66697 2.06888 2.66134 2.06958 2.67312 2.07012 2.67660 2.07007 2.07078 1.90175 1.97028 1.90771 1.90952 1.89843 1.90108 1.87438 1.94837 1.91070 1.92345 1.90704 1.90727 1.86507 1.98279 1.92426 1.92640 1.90416 1.87520 1.84537 1.97504 1.93402 1.94279 1.87030 1.89047 1.84508 2.10955 2.10090 2.07259 2.13946 2.06544 2.07827 2.12199 1.93737 2.22373 2.10090 2.10054 2.08175 2.10384 2.05942 2.11993 2.09589 2.09361 2.09369 2.09444 2.09478 2.09397 2.09304 2.09438 2.09577 0.00620 -3.12149 -3.10045 -0.98662 1.05989 -0.98514 1.12869 -3.10799 1.06278 -3.10658 -1.06007 1.29803 -0.84543 -2.87776 -0.82254 -2.96599 1.28487 -2.86044 1.27930 -0.75303 -3.03399 -0.93274 1.11530 1.13324 -3.04870 -1.00066 -0.90181 1.19943 -3.03571 0.09728 -3.06253 2.25176 -0.90806 -2.03867 1.08470 -2.94662 0.20988 1.19942 -1.92726 -0.78379 2.37271 3.10766 -0.02797 -0.01580 3.13176 -3.13513 0.00422 0.00046 3.13981 3.13704 -0.00400 0.00120 -3.13984 -0.00179 3.14074 -3.14116 0.00137 -0.00152 3.14002 3.13950 -0.00214 0.00147 -3.13985 -3.14106 0.00080 0.00018 3.14150 -3.14136 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.003828 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.450710e-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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 12 13 13 14 14 15 8 10 29 10 5 6 16 17 7 18 19 8 20 21 10 22 23 9 11 12 13 24 14 25 15 26 15 27 28 1.2668 1.4068 0.996 1.2503 1.5448 1.5417 1.1069 1.1087 1.5402 1.1044 1.107 1.5355 1.1091 1.1102 1.5157 1.1098 1.106 1.5049 1.4215 1.422 1.4113 1.0948 1.4083 1.0952 1.4146 1.0955 1.4164 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 22 1 1 6 8 8 11 2 2 3 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 6 9 9 11 12 12 3 7 7 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 108.9604 112.8883 109.303 109.4053 108.772 108.9259 107.3954 111.6328 109.4741 110.2057 109.2642 109.2805 106.8614 113.6019 110.254 110.3777 109.0945 107.4453 105.732 113.1642 110.8131 111.312 107.1593 108.3168 105.7126 120.8657 120.3744 118.7517 122.5779 118.345 119.0762 121.5783 111.0045 127.4117 120.3729 120.3493 119.2777 120.5404 117.9966 121.463 120.0849 119.9559 119.9592 120.0027 120.0218 119.9755 119.9229 119.9986 120.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 22 22 23 23 1 1 6 6 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 7 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 10 22 23 10 22 23 10 22 23 1 9 1 9 1 9 2 3 2 3 2 3 11 12 11 12 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 0.3552 -178.8487 -177.5904 -56.4794 60.7772 -56.3935 64.7175 -178.0259 60.944 -177.945 -60.6884 74.3875 -48.4149 -164.8618 -47.1102 -169.9127 73.6405 -163.8761 73.3214 -43.1255 -173.7965 -53.4025 63.9382 64.9705 -174.6355 -57.2947 -51.6307 68.7633 -173.8959 5.5576 -175.4831 128.9955 -52.0452 -116.8284 62.1309 -168.8282 12.0256 68.7196 -110.4265 -44.9069 135.947 178.0541 -1.6099 -0.9104 179.4256 -179.6307 0.2425 0.0309 179.9042 179.738 -0.2241 0.062 -179.9001 -0.1018 179.9492 -179.9764 0.0746 -0.0837 179.9129 179.8771 -0.1264 0.0802 -179.9016 -179.9708 0.0474 0.0123 179.9941 -179.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,13,14,4,5,11,12,6,7,9,8,10,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.287660 0.000000 5.866036 2.235732 0.000000 2.797196 4.867399 4.410698 0.000000 3.316659 3.675294 2.925239 1.533263 0.000000 2.395369 6.174240 5.337519 1.532615 2.536930 0.000000 4.388907 2.350576 2.466685 2.528277 1.532167 3.895050 0.000000 1.212442 6.621590 5.854417 2.533230 3.195737 1.516381 4.538678 0.000000 2.363085 7.849251 6.802519 3.889134 4.405185 2.566238 5.849696 1.498472 0.000000 5.421085 1.380842 1.207501 3.853382 2.498762 5.033758 1.497586 5.565880 6.716465 0.000000 3.593445 8.799821 7.601296 4.514651 5.195151 2.998491 6.687791 2.541310 1.401669 7.586371 0.000000 2.835611 8.274847 7.221385 4.922476 5.156293 3.795804 6.527679 2.486983 1.403783 7.212445 2.426291 0.000000 4.757519 9.993148 8.655621 5.883862 6.449558 4.374353 7.964148 3.814775 2.423801 8.756157 1.397350 2.796168 0.000000 4.217571 9.532230 8.320735 6.201847 6.416731 4.954789 7.828722 3.780630 2.427870 8.431931 2.801264 1.397229 2.423629 0.000000 5.008150 10.322371 8.978351 6.607023 6.976593 5.187329 8.467081 4.297990 2.800315 9.133192 2.423733 2.420029 1.399496 1.398284 0.000000 2.484229 4.949060 4.936931 1.112241 2.176709 2.168957 2.750162 2.667610 4.153133 4.176384 4.938982 5.070880 6.315617 6.420101 6.949909 0.000000 3.823989 5.082630 4.711315 1.106671 2.179855 2.168866 2.780054 3.459667 4.718313 4.123522 5.102390 5.869832 6.470126 7.090154 7.346381 1.776944 0.000000 2.786102 3.896277 3.086132 2.175216 1.110611 2.757956 2.173916 2.858945 3.963134 2.798220 4.971362 4.448874 6.136980 5.720801 6.454174 2.540468 3.096755 0.000000 4.045741 4.020331 2.673982 2.186446 1.109554 2.794402 2.175642 3.640939 4.590808 2.675880 5.178643 5.375577 6.341603 6.500626 6.921686 3.104097 2.546125 1.770115 0.000000 3.202384 6.334426 5.125342 2.181619 2.695525 1.109372 4.155829 2.166674 2.712859 5.064272 2.869602 3.906343 4.113148 4.891313 4.974688 3.088561 2.616597 2.945125 2.493665 0.000000 3.010673 7.022279 6.297819 2.172411 3.475382 1.110429 4.685042 2.145671 2.941265 5.931360 2.981591 4.299612 4.347450 5.338632 5.357584 2.607163 2.385033 3.822527 3.709723 1.768229 0.000000 5.067216 2.759730 3.051275 2.729343 2.193108 4.184209 1.112800 5.100730 6.437025 2.133251 7.115097 7.276024 8.432684 8.567268 9.081688 3.002565 2.518462 3.105317 2.607198 4.432877 4.773870 0.000000 4.197194 2.460786 3.261344 2.828735 2.190372 4.229653 1.114041 4.627810 6.029751 2.151482 6.997399 6.617633 8.295366 7.977193 8.725893 2.590497 3.204380 2.505570 3.104424 4.727609 4.964480 1.766282 0.000000 3.916014 8.759663 7.603247 4.208539 5.086547 2.694084 6.536685 2.777471 2.169077 7.534349 1.089105 3.418203 2.152616 3.890282 3.406429 4.712866 4.579793 5.098351 5.021479 2.540298 2.357061 6.798121 6.906594 0.000000 2.552563 7.774897 6.896084 4.934322 4.994746 4.092993 6.219742 2.666727 2.161078 6.829699 3.413400 1.093491 3.889523 2.167612 3.414726 4.931348 5.976678 4.129306 5.360302 4.340690 4.741847 7.073078 6.180228 4.318086 0.000000 5.705403 10.788776 9.386478 6.552190 7.191896 5.023136 8.707735 4.696003 3.410411 9.517225 2.157861 3.884970 1.088821 3.409602 2.159889 7.046999 7.001380 6.992602 6.994095 4.672441 4.828018 9.081916 9.101391 2.475569 4.978293 0.000000 4.890041 10.016130 8.828070 7.051726 7.136372 5.902079 8.483235 4.644586 3.414318 8.978031 3.890391 2.158130 3.411419 1.089129 2.161154 7.210296 7.995486 6.330949 7.245971 5.853669 6.352874 9.299959 8.577444 4.979400 2.495734 4.309952 0.000000 6.075815 11.325313 9.908905 7.680085 8.017948 6.248770 9.513095 5.387662 3.890044 10.126255 3.410245 3.407815 2.160657 2.160243 1.089735 8.038831 8.398366 7.482315 7.910099 5.978026 6.382636 10.132593 9.790608 4.303271 4.316160 2.486796 2.490022 0.000000 7.073083 0.993160 2.361683 5.744211 4.448406 6.980146 3.247295 7.390193 8.537473 1.989248 9.492631 8.877540 10.628611 10.080756 10.894577 5.886247 5.970616 4.579427 4.643315 7.045236 7.871042 3.647033 3.427004 9.496102 8.350836 11.427638 10.504256 11.863202 0.000000 1.4202338 0.2031476 0.1965605 -9.91840 -9.91805 -9.91705 -9.91564 -9.91380 -9.91307 -9.91291 -9.90574 -9.89622 -9.89544 -1.03060 -0.98372 -0.94167 -0.79659 -0.74346 -0.71338 -0.69328 -0.68979 -0.63038 -0.58250 -0.56198 -0.54722 -0.52314 -0.49809 -0.46646 -0.44545 -0.44089 -0.42735 -0.42323 -0.41075 -0.40568 -0.40124 -0.38675 -0.38496 -0.37169 -0.35610 -0.34608 -0.33402 -0.33067 -0.32417 -0.32120 -0.31038 -0.30244 -0.29565 -0.28530 -0.27355 -0.24146 -0.23961 -0.23201 -0.20648 -0.08648 -0.04675 -0.03718 -0.01056 0.04500 0.07937 0.08396 0.09175 0.10043 0.11679 0.12333 0.12557 0.13413 0.13912 0.14305 0.14959 0.15774 0.16524 0.17531 0.18315 0.19356 0.20158 0.20676 0.21404 0.21802 0.22562 0.22910 0.24398 0.25504 0.26233 0.27339 0.27642 0.27984 0.28761 0.29171 0.30660 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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 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 1.13245 0.85921 0.97275 0.84886 1.24652 1.05161 1.10708 0.37981 0.36391 0.21660 1.13232 0.85943 0.95108 0.87533 1.06039 1.17449 1.23008 0.27610 0.39754 0.46506 1.13245 0.85923 0.97474 0.82762 1.24658 1.09764 1.06824 0.43067 0.26602 0.30315 1.17426 0.81421 0.72055 0.64048 0.85206 0.88273 0.93210 0.05991 0.14068 0.17045 1.17427 0.81428 0.72326 0.61539 0.85084 0.88877 0.92850 0.06027 0.12433 0.20926 1.17423 0.81411 0.72304 0.66554 0.88373 0.90981 0.90029 0.10736 0.18256 0.18483 1.17422 0.81420 0.72591 0.63926 0.88246 0.87840 0.93656 0.08756 0.13146 0.21636 1.17456 0.81374 0.79260 0.32644 0.88271 0.74019 0.87226 0.07181 0.16545 0.05641 1.17434 0.81385 0.75669 0.43442 0.88678 0.86985 0.86637 -0.03544 -0.03831 -0.04553 1.17463 0.81390 0.81118 0.21572 0.80314 0.88148 0.77002 0.09502 0.13564 0.13287 1.17436 0.81400 0.75387 0.54556 0.90098 0.87838 0.84945 0.04964 0.21907 0.16881 1.17438 0.81398 0.75515 0.55077 0.89853 0.86206 0.85780 0.12650 0.13699 0.19857 1.17438 0.81409 0.75463 0.51751 0.89870 0.86252 0.86199 0.09144 0.08544 0.18724 1.17438 0.81411 0.75604 0.51602 0.88958 0.87729 0.85567 0.02948 0.18823 0.12795 1.17441 0.81412 0.75897 0.51738 0.90730 0.85952 0.84662 0.16360 0.09764 0.08872 0.50759 0.26670 0.51484 0.28423 0.51177 0.24888 0.51081 0.26829 0.50808 0.25087 0.50718 0.25603 0.50408 0.25301 0.50296 0.23684 0.52048 0.23415 0.51261 0.21878 0.51883 0.24686 0.51839 0.24459 0.51827 0.24503 0.47357 0.15426 1.5226 -1.0286 -1.6336 2.4586 -73.6283 -84.6627 -93.7607 3.9526 -6.0248 9.4270 10.3889 -0.6455 -9.7434 3.9526 -6.0248 9.4270 3.1259 5.8931 5.5664 11.1858 45.2503 -4.6873 19.5102 2.0024 13.4456 -4.8626 -5087.7370 -664.6005 -453.7498 -193.0327 -133.8865 -36.3533 5.1959 -45.4486 -5.0232 -1006.4915 -1100.0834 -183.4460 103.8449 -25.4170 1.0847 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:15,13,14,4,5,11,12,6,7,9,8,10,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.349174 0.000000 5.645769 2.320468 0.000000 2.824039 4.960151 4.436724 0.000000 3.239859 3.778042 2.922634 1.544837 0.000000 2.440988 6.305076 5.374727 1.541677 2.572140 0.000000 4.331170 2.409361 2.482627 2.552052 1.540176 3.935292 0.000000 1.266803 6.814504 5.847334 2.574905 3.245022 1.535504 4.599423 0.000000 2.407829 8.193488 6.996968 3.965860 4.586409 2.616433 6.021393 1.504942 0.000000 5.342346 1.406787 1.250330 3.912146 2.550709 5.121314 1.515710 5.660300 6.977675 0.000000 3.703986 8.997183 7.644463 4.542443 5.256115 3.012672 6.755481 2.566971 1.421513 7.710739 0.000000 2.825259 8.909337 7.741825 5.086529 5.551418 3.907209 6.901739 2.513731 1.421959 7.755679 2.450978 0.000000 4.865396 10.321186 8.862059 5.952738 6.612473 4.423906 8.125473 3.854144 2.457881 9.015885 1.411290 2.826243 0.000000 4.233327 10.241835 8.943283 6.375620 6.847092 5.073937 8.244880 3.817480 2.457751 9.051525 2.828562 1.408322 2.450718 0.000000 5.079172 10.888059 9.452164 6.743236 7.306363 5.284391 8.788270 4.343372 2.839137 9.621041 2.448301 2.446308 1.414557 1.416389 0.000000 2.564934 5.045263 4.931376 1.106884 2.177662 2.168006 2.761981 2.717422 4.184726 4.211342 4.975918 5.119381 6.358619 6.469638 7.001015 0.000000 3.882811 5.123491 4.767743 1.108690 2.180328 2.171344 2.800781 3.499353 4.770188 4.174621 5.105618 5.995224 6.503187 7.220727 7.440218 1.785542 0.000000 2.646955 4.047977 3.015595 2.178053 1.104437 2.789528 2.171254 2.905412 4.178088 2.837860 5.054382 4.921169 6.336482 6.228237 6.841212 2.537701 3.091728 0.000000 3.961344 4.091113 2.710413 2.189376 1.107020 2.835587 2.173384 3.688400 4.816055 2.736007 5.242258 5.873637 6.543466 7.056909 7.348572 3.098088 2.525602 1.776103 0.000000 3.195096 6.476275 5.198741 2.188776 2.743257 1.109102 4.209185 2.168432 2.830959 5.178908 2.858954 4.178383 4.200778 5.187885 5.199140 3.087876 2.603547 2.994657 2.556399 0.000000 3.112088 7.138925 6.360094 2.191150 3.516279 1.110158 4.731840 2.147630 2.876754 6.024218 2.963409 4.204306 4.306794 5.237515 5.281237 2.604922 2.413288 3.851444 3.762157 1.769251 0.000000 5.059299 2.710841 3.101663 2.762653 2.195130 4.228193 1.109833 5.169676 6.588183 2.126427 7.171411 7.598345 8.566477 8.924420 9.355946 3.032358 2.553546 3.098695 2.583221 4.478086 4.834762 0.000000 4.169734 2.545439 3.235338 2.851707 2.198568 4.266435 1.106033 4.698692 6.178130 2.138782 7.074934 6.920096 8.442004 8.310173 8.989679 2.610079 3.225829 2.511561 3.101646 4.774656 5.000004 1.766321 0.000000 4.059884 8.728719 7.386415 4.157736 4.959045 2.643338 6.437785 2.803730 2.189057 7.431718 1.094803 3.448380 2.168308 3.923309 3.435261 4.749480 4.513829 4.983930 4.821483 2.295274 2.431294 6.705546 6.868115 0.000000 2.459155 8.526249 7.527021 5.114109 5.458768 4.202169 6.664663 2.674573 2.164119 7.473761 3.432460 1.095171 3.921109 2.189254 3.448949 4.968702 6.116579 4.699193 5.937224 4.631282 4.625032 7.451336 6.538060 4.340303 0.000000 5.835954 11.017141 9.490462 6.592095 7.283130 5.054624 8.801815 4.740024 3.449564 9.685145 2.176171 3.921700 1.095459 3.443387 2.179146 7.089307 7.004954 7.116205 7.096391 4.693616 4.816166 9.152820 9.200489 2.493703 5.016551 0.000000 4.884416 10.885106 9.624693 7.260155 7.658283 6.042044 8.996878 4.687339 3.449556 9.744051 3.923992 2.174185 3.443181 1.095431 2.180948 7.265717 8.157592 6.944696 7.921460 6.202789 6.241835 9.740995 8.985293 5.018731 2.528064 4.348197 0.000000 6.150700 11.945818 10.451604 7.826960 8.377151 6.353794 9.867019 5.439112 3.934945 10.668001 3.440638 3.439112 2.179858 2.182367 1.095808 8.092310 8.499969 7.901776 8.378443 6.219224 6.306603 10.434291 10.078934 4.337635 4.358188 2.509490 2.512904 0.000000 7.077818 0.996006 2.388346 5.804573 4.506747 7.073869 3.274816 7.539998 8.859127 1.970178 9.649202 9.529739 10.934452 10.826215 11.474439 5.957164 5.986667 4.681644 4.668529 7.146679 7.956597 3.593003 3.488739 9.396788 9.138390 11.620372 11.439238 12.509769 0.000000 1.6499978 0.1862437 0.1834918 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= 173 173 173 173 173 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 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= 6079 LenP2D= 20114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.00D-03 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= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.125500610106 -690.240153322235 -0.114652712128 -690.351932679666 -0.111779357431 -689.660863515202 0.691069164464 -690.398704743847 -0.737841228645 -690.463589792602 -0.064885048755 -690.467040725062 -0.003450932461 -690.467250485753 -0.000209760690 -690.467292071766 -0.000041586014 -690.467295381722 -0.000003309956 -690.467546223800 -0.000250842078 -690.467546443040 -0.000000219239 -690.467546452228 -0.000000009188 -690.467546639415 -0.000000187188 -690.467546648658 -0.000000009243 -690.467546649496 -0.000000000838 -690.467546649551 -0.000000000056 -690.467546649548 0.000000000004 -690.467546649547 0.000000000001 -690.467546650 19 6.878181524536e+02 -3.418414419706e+03 1.136921207295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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. 5.99020025e-01 -4.04668941e-01 -6.42696319e-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 -0.030186691 0.007698959 0.070055870 -0.021917490 -0.008787751 0.020955921 0.024049800 0.045917191 -0.047688627 -0.000240507 -0.005633759 0.002650268 0.002827362 0.001817518 -0.001326393 -0.004912725 -0.008162802 -0.009034508 0.008258462 -0.006965441 0.004146835 0.030878394 -0.004553918 -0.061605162 -0.007894589 -0.002266036 0.004689645 -0.020572668 -0.033005763 0.034286481 -0.001170250 -0.005433161 -0.007693358 -0.002166550 0.005814569 0.009256200 0.005685487 -0.004492961 -0.007195204 0.000583665 0.007697587 0.006928964 0.010444446 0.004139513 -0.003298346 0.000835695 0.001862125 -0.002521528 -0.001258240 0.000444223 -0.001690712 -0.001718163 -0.002241907 -0.000366065 -0.000885481 -0.001663128 0.000804955 0.000916751 -0.000314655 0.001604477 0.001617443 0.000297062 0.000749074 0.000753134 0.003030988 -0.000929223 -0.001139528 0.003669264 -0.005525656 -0.001703928 -0.003093084 -0.002240673 -0.001668420 -0.000614116 0.000531650 0.002809040 -0.001866784 -0.003121066 0.001403788 0.003598456 0.001988280 0.003663138 0.001702491 -0.000978491 0.002708624 0.001405320 -0.003433607 0.070055870 0.015348070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.480652587759 -690.480727927192 -0.000075339433 -690.480728386486 -0.000000459294 -690.480728311535 0.000000074951 -690.480728523870 -0.000000212335 -690.480728530185 -0.000000006314 -690.480728530456 -0.000000000272 -690.480728530506 -0.000000000050 -690.480728530521 -0.000000000015 -690.480728531 9 6.870755485363e+02 -3.390050112598e+03 1.123247653913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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. (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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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 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 1.13254 0.85915 0.97504 0.87175 1.24719 1.06467 1.05328 0.39589 0.36485 0.26112 1.13238 0.85936 0.95520 0.89065 1.02353 1.18725 1.22980 0.25044 0.41585 0.47388 1.13255 0.85916 0.97801 0.85226 1.26988 1.06990 1.03444 0.44629 0.27996 0.31093 1.17428 0.81421 0.72092 0.64623 0.84617 0.88365 0.92987 0.05326 0.14193 0.16706 1.17427 0.81428 0.72373 0.61876 0.84320 0.89629 0.92559 0.05548 0.14032 0.19271 1.17425 0.81412 0.72217 0.67223 0.88491 0.89748 0.89988 0.11627 0.17586 0.18170 1.17424 0.81419 0.72708 0.63888 0.87460 0.88257 0.93252 0.08345 0.14320 0.20994 1.17466 0.81374 0.79183 0.36436 0.88681 0.74639 0.81458 0.04538 0.14489 0.08701 1.17438 0.81384 0.75354 0.47389 0.88654 0.83252 0.88278 -0.06051 0.07575 -0.12166 1.17473 0.81392 0.81117 0.24904 0.80663 0.84555 0.75475 0.09226 0.13629 0.14225 1.17440 0.81399 0.75348 0.57087 0.90755 0.81955 0.88030 0.05025 0.22021 0.15066 1.17441 0.81401 0.75601 0.55959 0.90713 0.79926 0.89514 0.08701 0.16568 0.19264 1.17441 0.81411 0.75406 0.53184 0.90091 0.81604 0.88982 0.05358 0.15221 0.15932 1.17441 0.81414 0.75550 0.53020 0.90254 0.82303 0.88015 0.03452 0.21009 0.10243 1.17445 0.81414 0.75973 0.53003 0.92016 0.80422 0.86747 0.15794 0.15259 0.04172 0.50999 0.26987 0.51392 0.29195 0.51203 0.23450 0.51192 0.27512 0.50794 0.26036 0.50734 0.25067 0.50547 0.25296 0.50615 0.23368 0.51834 0.23487 0.50961 0.21251 0.51551 0.25363 0.51521 0.25073 0.51527 0.25076 0.47369 0.15186 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 -0.225500 -0.418347 -0.233369 -0.377605 -0.384634 -0.538874 -0.480667 0.130367 0.288930 0.173418 -0.341253 -0.350885 -0.246292 -0.226995 -0.222448 0.220142 0.194132 0.253466 0.212956 0.231700 0.241999 0.241569 0.260171 0.246788 0.277882 0.230860 0.234064 0.233973 0.374451 0.00000 8.53943281e-01 -7.14479652e-01 -5.86465218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1705 -1.8160 -1.4906 3.1986 -71.0027 -87.8064 -91.2216 4.7542 -4.2907 7.1833 12.3409 -4.4629 -7.8780 4.7542 -4.2907 7.1833 15.9448 -3.4575 12.4779 9.9528 43.6727 -1.1996 28.6155 -3.4803 14.7665 -2.1239 -5391.8866 -540.8821 -464.4037 -223.3498 -86.7756 -93.9551 -18.3073 -82.5541 -18.4917 -1150.9180 -1182.7152 -164.8888 102.7798 -25.3161 -12.3571 0 -690.4807285 6.552E-9 7.445E-6 9.1751491,-3.3180241,-5.857125,3.534604,-3.1900205,5.3406205 C01 [X(C12H14O3)] 0.8539433 -0.7144797 -0.5864652 @ 0.000017577 -0.000002728 -0.000019493 0.000000305 -0.000001896 0.000003061 0.000001782 -0.000004012 0.000000286 0.000001163 0.000001875 -0.000002072 -0.000001085 0.000004070 0.000003871 -0.000000368 0.000004267 0.000001477 0.000009743 -0.000018313 0.000006443 -0.000032969 0.000000100 0.000028335 0.000014882 0.000004609 -0.000020252 -0.000006404 0.000019653 -0.000003799 -0.000010767 -0.000000619 0.000006433 0.000002026 -0.000006065 0.000006372 0.000008001 -0.000000153 0.000002422 -0.000002236 0.000002538 0.000000791 0.000000236 -0.000000830 -0.000007909 0.000003425 0.000000677 0.000001994 0.000000054 -0.000004238 0.000003267 -0.000002885 0.000000335 -0.000001568 -0.000000270 -0.000001124 -0.000000877 -0.000002325 -0.000002962 -0.000000456 -0.000002230 -0.000000340 0.000003746 0.000001751 0.000004588 -0.000002464 -0.000002035 0.000002046 -0.000000110 0.000004037 -0.000002051 -0.000001197 -0.000001033 0.000002117 -0.000002089 -0.000001227 -0.000002691 -0.000002086 0.000000897 0.000001102 -0.000002019 0.000000761 -0.000001587 -0.000001559 -0.000000807 0.000001628 -0.000000549 192.12659999999994 AuxInfo=1/0/N:15,13,14,4,5,11,12,6,7,9,8,10,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000223595 EM64L-G09RevD.01 3-Dec-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:15,13,14,4,5,11,12,6,7,9,8,10,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11611.inp" -scrdir="/scratch/" chk=000223595-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 000223595 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| 0.000150 0.000041 0.040127 0.013581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.060333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.2461278260 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:15,13,14,4,5,11,12,6,7,9,8,10,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.349174 0.000000 5.645769 2.320469 0.000000 2.824040 4.960150 4.436723 0.000000 3.239859 3.778042 2.922634 1.544837 0.000000 2.440989 6.305077 5.374728 1.541678 2.572141 0.000000 4.331171 2.409361 2.482627 2.552051 1.540176 3.935293 0.000000 1.266803 6.814505 5.847333 2.574905 3.245022 1.535503 4.599423 0.000000 2.407829 8.193488 6.996968 3.965861 4.586410 2.616433 6.021393 1.504942 0.000000 5.342346 1.406787 1.250330 3.912146 2.550709 5.121315 1.515710 5.660300 6.977676 0.000000 3.703986 8.997184 7.644463 4.542444 5.256115 3.012673 6.755482 2.566971 1.421514 7.710739 0.000000 2.825259 8.909337 7.741825 5.086529 5.551418 3.907209 6.901739 2.513731 1.421959 7.755679 2.450978 0.000000 4.865396 10.321187 8.862059 5.952738 6.612473 4.423906 8.125473 3.854144 2.457881 9.015885 1.411290 2.826243 0.000000 4.233327 10.241836 8.943283 6.375620 6.847093 5.073938 8.244881 3.817481 2.457751 9.051526 2.828562 1.408323 2.450718 0.000000 5.079173 10.888059 9.452164 6.743237 7.306364 5.284392 8.788271 4.343372 2.839138 9.621041 2.448301 2.446309 1.414557 1.416389 0.000000 2.564934 5.045264 4.931375 1.106883 2.177661 2.168005 2.761981 2.717421 4.184725 4.211342 4.975918 5.119381 6.358619 6.469638 7.001015 0.000000 3.882811 5.123491 4.767743 1.108690 2.180327 2.171344 2.800780 3.499353 4.770188 4.174621 5.105619 5.995223 6.503187 7.220728 7.440219 1.785541 0.000000 2.646955 4.047977 3.015594 2.178054 1.104438 2.789528 2.171254 2.905412 4.178088 2.837860 5.054383 4.921169 6.336482 6.228237 6.841212 2.537701 3.091728 0.000000 3.961344 4.091113 2.710413 2.189375 1.107019 2.835587 2.173384 3.688399 4.816056 2.736007 5.242258 5.873636 6.543466 7.056910 7.348573 3.098087 2.525602 1.776103 0.000000 3.195096 6.476275 5.198741 2.188776 2.743257 1.109102 4.209185 2.168431 2.830959 5.178908 2.858954 4.178382 4.200778 5.187885 5.199140 3.087875 2.603548 2.994657 2.556399 0.000000 3.112088 7.138925 6.360094 2.191150 3.516278 1.110157 4.731839 2.147630 2.876754 6.024218 2.963410 4.204305 4.306794 5.237516 5.281237 2.604921 2.413288 3.851444 3.762156 1.769251 0.000000 5.059299 2.710841 3.101663 2.762652 2.195130 4.228193 1.109832 5.169676 6.588183 2.126427 7.171412 7.598344 8.566477 8.924421 9.355946 3.032358 2.553545 3.098695 2.583221 4.478086 4.834762 0.000000 4.169734 2.545439 3.235338 2.851707 2.198568 4.266435 1.106033 4.698692 6.178130 2.138782 7.074935 6.920096 8.442005 8.310174 8.989679 2.610080 3.225829 2.511561 3.101646 4.774656 5.000003 1.766321 0.000000 4.059884 8.728719 7.386415 4.157737 4.959045 2.643338 6.437785 2.803730 2.189058 7.431718 1.094803 3.448380 2.168308 3.923310 3.435261 4.749479 4.513829 4.983930 4.821483 2.295274 2.431294 6.705546 6.868116 0.000000 2.459155 8.526249 7.527020 5.114109 5.458768 4.202169 6.664663 2.674573 2.164119 7.473761 3.432460 1.095172 3.921110 2.189254 3.448949 4.968701 6.116579 4.699192 5.937223 4.631281 4.625032 7.451336 6.538060 4.340304 0.000000 5.835954 11.017142 9.490462 6.592095 7.283131 5.054624 8.801816 4.740024 3.449564 9.685146 2.176170 3.921700 1.095458 3.443387 2.179145 7.089306 7.004955 7.116205 7.096391 4.693617 4.816167 9.152820 9.200490 2.493703 5.016551 0.000000 4.884415 10.885106 9.624692 7.260155 7.658283 6.042044 8.996877 4.687339 3.449555 9.744051 3.923992 2.174185 3.443181 1.095431 2.180948 7.265716 8.157592 6.944696 7.921460 6.202788 6.241835 9.740994 8.985293 5.018731 2.528064 4.348196 0.000000 6.150700 11.945819 10.451604 7.826960 8.377152 6.353793 9.867019 5.439112 3.934944 10.668001 3.440637 3.439112 2.179858 2.182367 1.095807 8.092309 8.499969 7.901776 8.378443 6.219224 6.306603 10.434291 10.078935 4.337635 4.358189 2.509489 2.512904 0.000000 7.077819 0.996006 2.388347 5.804573 4.506747 7.073870 3.274817 7.539998 8.859128 1.970178 9.649203 9.529739 10.934452 10.826216 11.474440 5.957164 5.986667 4.681644 4.668529 7.146679 7.956596 3.593003 3.488739 9.396789 9.138390 11.620372 11.439238 12.509769 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:15,13,14,4,5,11,12,6,7,9,8,10,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6499975 0.1862437 0.1834918 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= 6079 LenP2D= 20114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.00D-03 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= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.139107337334 -690.243912960599 -0.104805623266 -690.322292931391 -0.078379970792 -689.784911239924 0.537381691468 -690.438793789612 -0.653882549688 -690.478388834904 -0.039595045292 -690.480573694915 -0.002184860011 -690.480655731239 -0.000082036324 -690.480672604111 -0.000016872871 -690.480676183378 -0.000003579267 -690.480743022419 -0.000066839041 -690.480743017650 0.000000004769 -690.480743108423 -0.000000090773 -690.480743138546 -0.000000030124 -690.480743150846 -0.000000012299 -690.480743151239 -0.000000000394 -690.480743151269 -0.000000000030 -690.480743151271 -0.000000000002 -690.480743151 18 6.870754620738e+02 -3.390049847441e+03 1.123247514390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782569. 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= 3.07D+02 1.07D+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= 9.67D+01 2.52D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 2.73D-01 6.01D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.01D-04 9.04D-04. 54 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.55D-08 1.96D-05. 4 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 2.14D-12 2.75D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.10D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.538 -3.815 120.111 22.903 11.072 99.920 296.755 0.480 238.816 68.520 42.836 198.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.300S Sun Dec 3 09:40:45 2017 -18.80670 -18.76468 -18.75644 -10.03533 -9.99173 -9.92655 -9.92492 -9.92452 -9.92199 -9.91987 -9.91741 -9.91396 -9.91098 -9.89784 -9.89304 -1.01259 -0.95128 -0.93261 -0.79104 -0.73782 -0.71006 -0.69095 -0.68734 -0.62840 -0.58118 -0.56100 -0.54521 -0.51908 -0.49647 -0.46629 -0.44103 -0.43738 -0.42303 -0.41519 -0.41146 -0.40661 -0.40193 -0.38708 -0.37958 -0.36147 -0.35475 -0.34574 -0.33339 -0.32878 -0.32157 -0.31885 -0.30937 -0.30146 -0.29398 -0.28598 -0.27284 -0.24235 -0.23890 -0.23047 -0.20594 -0.09895 -0.05129 -0.04788 -0.01187 0.04098 0.07830 0.08191 0.09200 0.09723 0.11396 0.12031 0.12904 0.12989 0.13933 0.14331 0.15194 0.15442 0.15669 0.16798 0.17600 0.18616 0.19273 0.19831 0.20855 0.21383 0.22096 0.22956 0.24085 0.24877 0.26277 0.26755 0.27559 0.27690 0.28199 0.28837 0.30535 0.31667 0.32530 0.32819 0.33382 0.34016 0.35592 0.35905 0.36707 0.37404 0.38463 0.38863 0.39470 0.39787 0.41181 0.41553 0.42501 0.42809 0.43715 0.44569 0.47003 0.47384 0.47688 0.48947 0.50528 0.51054 0.54336 0.57236 0.58842 0.58934 0.60742 0.61270 0.62728 0.64350 0.65173 0.66143 0.70991 0.72213 0.76820 0.78097 0.78754 0.81054 0.81921 0.86287 0.87286 0.88240 0.88473 0.90035 0.92286 0.94598 0.95397 0.96531 0.98285 1.00167 1.02656 1.04401 1.05823 1.08603 1.10116 1.12693 1.13972 1.15680 1.18725 1.25036 1.26162 1.30267 1.31664 1.37851 1.45826 1.47998 1.56386 1.67638 1.68460 22.29325 22.39728 22.49279 22.53708 22.54467 22.58869 22.60949 22.66277 22.66901 22.67603 22.69248 22.76412 41.45417 41.52570 41.54581 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 -0.225466 -0.418357 -0.233378 -0.377589 -0.384538 -0.538878 -0.480712 0.130357 0.288997 0.173444 -0.341428 -0.350842 -0.246296 -0.227000 -0.222435 0.220110 0.194146 0.253448 0.212921 0.231700 0.241995 0.241581 0.260177 0.246787 0.277879 0.230874 0.234080 0.233974 0.374448 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 -0.225466 -0.043909 -0.233378 0.036667 0.081831 -0.065183 0.021046 0.130357 0.288997 0.173444 -0.094640 -0.072963 -0.015422 0.007080 0.011540 0.00000 8.21657744e-01 9.47697929e-01 1.01958294e-01 1.86538373e+02 -3.81472028e+00 1.20110913e+02 2.29029145e+01 1.10723267e+01 9.99201339e+01 -11.5282 -5.3164 -0.0007 -0.0006 -0.0004 2.4234 18.1344 22.5199 32.5905 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 18.1055 22.4740 32.5734 57.3558 74.2974 98.8137 133.2395 151.0158 160.0278 240.6453 287.1128 310.8704 381.6261 400.0952 413.2399 455.8805 487.4148 512.7895 568.4942 586.9739 613.6289 636.0658 642.6283 697.2642 712.3605 757.2192 766.6366 853.1161 858.1563 860.4508 881.3473 946.5666 962.7437 989.8105 992.0196 1010.8792 1026.2203 1027.0647 1031.0391 1063.4803 1083.8623 1087.0174 1103.9521 1146.6201 1173.6664 1188.4278 1194.7061 1224.0494 1242.2692 1268.8574 1284.6205 1302.0229 1314.5081 1342.5886 1353.0981 1375.1710 1387.7947 1431.9645 1436.6952 1438.4309 1453.3106 1478.2548 1479.6918 1570.8770 1599.1546 1613.2857 1668.7668 2964.4624 2981.1267 2982.2568 3000.5737 3016.2210 3036.5489 3043.7560 3075.3374 3129.0751 3139.1926 3150.5538 3159.7659 3169.9589 3509.8676 10.2239 6.8845 4.6408 4.1216 2.0577 3.4574 3.9064 4.4521 3.8184 2.7284 3.8055 4.4776 5.3269 2.8109 3.2020 5.1363 2.7393 2.1088 2.8340 4.0202 6.3992 3.7104 1.3538 1.8286 1.9407 1.8171 1.6589 3.5371 1.5659 1.5107 2.0777 1.5039 4.5467 6.2575 1.3777 1.3630 2.2249 2.5255 2.0939 2.0205 2.3179 1.6390 2.2269 1.3344 1.0658 1.1289 1.2916 2.3847 1.4784 1.3296 1.3181 1.2054 1.3615 1.6666 1.5992 1.7556 9.2020 1.1774 2.0123 1.0879 1.0837 1.0990 2.1740 6.6087 6.7255 6.5384 8.2198 1.0604 1.0635 1.0622 1.0639 1.0975 1.0936 1.0976 1.1029 1.0851 1.0880 1.0924 1.0960 1.1012 1.0639 0.0020 0.0020 0.0029 0.0080 0.0067 0.0199 0.0409 0.0598 0.0576 0.0931 0.1848 0.2550 0.4571 0.2651 0.3222 0.6289 0.3834 0.3267 0.5396 0.8161 1.4197 0.8844 0.3294 0.5238 0.5802 0.6139 0.5745 1.5168 0.6794 0.6590 0.9509 0.7939 2.4829 3.6120 0.7988 0.8206 1.3805 1.5696 1.3115 1.3464 1.6043 1.1410 1.5990 1.0336 0.8650 0.9394 1.0862 2.1052 1.3443 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