Gaussian 09 GINC-KIMIK2027 CBGUSER 000236717 EM64L-G09RevD.01 15-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 212.15929999999992 0 1 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,3,6,4,5,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:31OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s4;s1;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26564.inp" -scrdir="/scratch/" chk=000236717.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236717 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 6 9 5 4 5 18 19 7 8 6 20 21 10 22 11 23 13 14 12 24 12 25 26 15 27 16 28 17 29 17 30 31 1.4479 1.3809 1.2021 1.4992 1.5209 1.1156 1.1125 1.4042 1.4025 1.5254 1.1048 1.1075 1.3965 1.0892 1.3981 1.0881 1.3984 1.4115 1.3992 1.0897 1.3979 1.0895 1.0885 1.4016 1.0832 1.3896 1.088 1.3945 1.09 1.4049 1.0902 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 4 4 4 5 5 18 3 3 7 2 2 3 1 1 1 5 5 20 4 4 10 4 4 11 1 1 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 5 18 19 18 19 19 7 8 8 3 6 6 5 20 21 20 21 21 10 22 22 11 23 23 13 14 14 12 24 24 12 25 25 11 26 26 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 117.4173 113.818 110.0639 111.6553 108.7501 108.2202 103.8199 119.754 120.4684 119.7775 121.7746 123.9992 114.2249 104.4744 109.344 110.0727 112.2221 110.6084 109.9821 119.9731 120.0889 119.9372 119.933 120.3482 119.7173 125.8244 112.0302 122.145 120.2286 119.8265 119.9448 120.2644 119.774 119.9615 119.8232 120.0574 120.1191 118.0479 122.0708 119.8813 118.3678 119.4422 122.1898 120.8758 119.1785 119.9457 120.5746 119.7305 119.6949 119.9891 120.2458 119.7651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 6 6 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 7 7 2 2 2 3 3 3 4 4 22 22 4 4 23 23 1 1 14 14 1 1 13 13 7 7 24 24 8 8 25 25 9 9 27 27 9 9 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 20 21 13 14 7 8 7 8 7 8 2 6 2 6 2 6 10 22 10 22 11 23 11 23 1 20 21 1 20 21 12 24 12 24 12 25 12 25 15 27 15 27 16 28 16 28 11 26 11 26 10 26 10 26 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -176.203 63.493 -57.4292 -0.998 179.2376 -71.6912 108.3497 50.6725 -129.2865 165.4207 -14.5384 143.619 -36.7715 20.535 -159.8556 -91.6325 87.977 179.9839 -0.3434 -0.0567 179.6159 179.9468 0.3961 -0.0123 -179.563 15.4934 133.8533 -102.916 -164.1061 -45.7462 77.4845 0.0133 179.8929 -179.6599 0.2198 0.1252 -179.7728 179.6788 -0.2192 -179.7442 0.3385 -0.0021 -179.9194 179.7539 -0.3999 -0.0205 179.8257 0.0992 179.9142 -179.7803 0.0347 -0.1687 -179.9835 179.7291 -0.0857 0.0422 -179.96 179.9614 -0.0408 0.0035 179.9655 -179.8382 0.1238 -0.0594 179.9909 179.9428 -0.0069 0.0358 179.9858 -179.9262 0.0238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 165 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7573 LenP2D= 24881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.21D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00399 0.00733 0.01149 0.01533 0.01995 0.02028 0.02042 0.02048 0.02075 0.02080 0.02087 0.02091 0.02103 0.02104 0.02107 0.02112 0.02113 0.02115 0.02120 0.02129 0.02157 0.02218 0.02753 0.04677 0.05928 0.06281 0.06819 0.09978 0.11373 0.13326 0.14229 0.15908 0.15917 0.15999 0.16000 0.16000 0.16000 0.16004 0.16013 0.16026 0.16064 0.19685 0.21087 0.21991 0.22002 0.22008 0.22091 0.22886 0.23443 0.24054 0.24999 0.25211 0.25777 0.28422 0.30362 0.31895 0.32332 0.32475 0.32859 0.32967 0.33379 0.34797 0.34832 0.34859 0.34886 0.34935 0.35007 0.35027 0.35092 0.35287 0.35707 0.37261 0.41210 0.41608 0.41717 0.42040 0.44639 0.45260 0.45699 0.45859 0.45943 0.46119 0.46603 0.49702 0.51375 0.85286 RFO step: Lambda=-2.74251822D-08. 1 2 3 0.00173318 0.00000206 0.00000000 0.00000065 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 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.74088 2.66229 2.36397 2.87896 2.91831 2.08715 2.09578 2.68431 2.67946 2.89839 2.10132 2.10091 2.66844 2.07352 2.67217 2.07375 2.67796 2.67728 2.67437 2.07059 2.67142 2.07068 2.07029 2.67488 2.06796 2.66103 2.06767 2.66719 2.07107 2.67875 2.07050 2.06916 2.04652 2.00064 1.94921 1.91778 1.85709 1.86417 1.86821 2.09564 2.11672 2.07073 2.12421 2.15137 2.00756 1.90847 1.94625 1.94454 1.90756 1.88795 1.86767 2.10674 2.08532 2.09111 2.10824 2.08639 2.08849 2.17475 2.00468 2.10376 2.09745 2.09158 2.09414 2.09605 2.09178 2.09534 2.08714 2.09785 2.09817 2.07850 2.11946 2.08522 2.08749 2.06958 2.12611 2.10956 2.07892 2.09471 2.10411 2.08348 2.09559 2.08296 2.10006 2.10017 -3.08510 1.08648 -0.99907 -0.01220 3.13094 -1.24165 1.88557 0.87199 -2.28397 2.94244 -0.21352 2.42756 -0.72333 0.26404 -2.88685 -1.72708 1.40522 3.12417 -0.02427 -0.00343 3.13131 -3.12485 0.02849 0.00257 -3.12727 0.22267 2.35761 -1.89793 -2.90947 -0.77452 1.25312 0.00036 3.13811 -3.13436 0.00339 0.00135 -3.13483 3.13119 -0.00499 3.14141 -0.00033 -0.00181 3.13963 3.14092 -0.00319 0.00080 3.13988 0.00361 3.13874 -3.13414 0.00099 -0.00445 -3.13958 3.13172 -0.00341 0.00170 -3.14045 -3.13974 0.00130 0.00034 3.14069 -3.13865 0.00169 -0.00058 3.14095 3.14157 -0.00008 -0.00046 3.14120 -3.14079 0.00086 0.00004 0.00000 0.00006 -0.00002 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0.00128 0.00116 0.00119 0.00154 0.00157 -0.00179 -0.00149 -0.00166 -0.00136 -0.00204 -0.00174 0.00013 0.00012 0.00009 0.00009 -0.00013 -0.00012 -0.00010 -0.00009 0.00186 0.00174 0.00225 0.00155 0.00143 0.00194 -0.00003 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00003 0.00001 0.00005 0.00004 -0.00003 -0.00004 -0.00005 -0.00006 0.00002 0.00001 -0.00004 -0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00004 -0.00003 0.00006 0.00011 -0.00007 -0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00008 0.00004 -0.00005 -0.00006 0.00015 0.00003 -0.00010 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00029 0.00011 0.00031 -0.00030 -0.00048 0.00089 0.00100 0.00092 0.00103 0.00078 0.00089 -0.00054 -0.00049 -0.00051 -0.00047 -0.00051 -0.00047 0.00005 0.00002 -0.00005 -0.00008 -0.00004 -0.00009 0.00006 0.00002 0.00076 0.00082 0.00079 0.00071 0.00077 0.00074 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00011 -0.00014 0.00008 0.00005 0.00012 0.00009 -0.00006 -0.00008 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00005 -0.00007 -0.00001 -0.00006 0.00001 0.00009 0.00003 0.00004 -0.00002 0.00029 -0.00004 0.00010 0.00002 -0.00021 -0.00002 -0.00001 0.00000 -0.00004 0.00011 -0.00013 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00035 -0.00004 -0.00004 0.00017 0.00007 0.00024 -0.00007 0.00006 0.00002 0.00009 -0.00018 0.00009 -0.00024 -0.00012 -0.00020 0.00036 -0.00005 0.00027 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00011 -0.00003 -0.00008 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00007 0.00005 -0.00001 -0.00004 0.00001 -0.00007 0.00005 0.00001 -0.00003 0.00002 -0.00004 0.00005 -0.00001 0.00042 0.00020 0.00007 -0.00028 -0.00039 0.00214 0.00228 0.00208 0.00222 0.00232 0.00246 -0.00233 -0.00198 -0.00217 -0.00182 -0.00255 -0.00221 0.00018 0.00015 0.00004 0.00001 -0.00018 -0.00021 -0.00004 -0.00007 0.00262 0.00255 0.00304 0.00227 0.00220 0.00269 -0.00002 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00007 -0.00010 0.00005 0.00002 0.00007 0.00003 -0.00004 -0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00005 -0.00001 -0.00003 0.00001 0.00006 0.00003 0.00003 0.00000 2.74117 2.66225 2.36406 2.87898 2.91810 2.08713 2.09577 2.68431 2.67942 2.89850 2.10119 2.10090 2.66840 2.07353 2.67215 2.07375 2.67798 2.67728 2.67436 2.07059 2.67141 2.07067 2.07029 2.67485 2.06797 2.66098 2.06769 2.66717 2.07107 2.67875 2.07050 2.06915 2.04640 2.00029 1.94917 1.91774 1.85727 1.86424 1.86845 2.09557 2.11678 2.07075 2.12430 2.15120 2.00765 1.90823 1.94613 1.94434 1.90792 1.88790 1.86794 2.10674 2.08532 2.09111 2.10822 2.08641 2.08850 2.17486 2.00465 2.10368 2.09744 2.09158 2.09416 2.09606 2.09176 2.09535 2.08715 2.09785 2.09817 2.07854 2.11949 2.08515 2.08754 2.06957 2.12607 2.10957 2.07886 2.09476 2.10413 2.08345 2.09561 2.08292 2.10010 2.10016 -3.08469 1.08668 -0.99900 -0.01249 3.13054 -1.23951 1.88785 0.87407 -2.28175 2.94476 -0.21106 2.42523 -0.72531 0.26187 -2.88867 -1.72963 1.40301 3.12435 -0.02413 -0.00339 3.13132 -3.12503 0.02828 0.00254 -3.12734 0.22529 2.36016 -1.89489 -2.90720 -0.77232 1.25581 0.00034 3.13811 -3.13434 0.00342 0.00136 -3.13484 3.13123 -0.00497 3.14134 -0.00043 -0.00176 3.13965 3.14099 -0.00315 0.00077 3.13981 0.00360 3.13873 -3.13416 0.00097 -0.00444 -3.13957 3.13175 -0.00337 0.00169 -3.14047 -3.13972 0.00130 0.00032 3.14069 -3.13863 0.00174 -0.00063 3.14094 3.14154 -0.00007 -0.00039 3.14123 -3.14076 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.008004 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.276246e-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 R30 R31 R32 1 1 2 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 6 9 5 4 5 18 19 7 8 6 20 21 10 22 11 23 13 14 12 24 12 25 26 15 27 16 28 17 29 17 30 31 1.4504 1.4088 1.251 1.5235 1.5443 1.1045 1.109 1.4205 1.4179 1.5338 1.112 1.1118 1.4121 1.0973 1.414 1.0974 1.4171 1.4168 1.4152 1.0957 1.4137 1.0958 1.0956 1.4155 1.0943 1.4082 1.0942 1.4114 1.096 1.4175 1.0957 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 4 4 4 5 5 18 3 3 7 2 2 3 1 1 1 5 5 20 4 4 10 4 4 11 1 1 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 5 18 19 18 19 19 7 8 8 3 6 6 5 20 21 20 21 21 10 22 22 11 23 23 13 14 14 12 24 24 12 25 25 11 26 26 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 117.2571 114.6281 111.6817 109.8809 106.4036 106.8092 107.0408 120.0713 121.2794 118.6443 121.7082 123.2647 115.0249 109.3471 111.5118 111.4142 109.2951 108.1714 107.0093 120.7071 119.4799 119.8118 120.7934 119.5414 119.6618 124.6038 114.8599 120.5363 120.1753 119.8387 119.9856 120.0947 119.8503 120.0543 119.5846 120.1978 120.2166 119.0892 121.4362 119.4746 119.6043 118.5782 121.8173 120.8686 119.1135 120.0178 120.5569 119.3746 120.0685 119.3445 120.3244 120.3311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 9 9 9 6 6 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 7 7 2 2 2 3 3 3 4 4 22 22 4 4 23 23 1 1 14 14 1 1 13 13 7 7 24 24 8 8 25 25 9 9 27 27 9 9 28 28 13 13 29 29 14 14 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 20 21 13 14 7 8 7 8 7 8 2 6 2 6 2 6 10 22 10 22 11 23 11 23 1 20 21 1 20 21 12 24 12 24 12 25 12 25 15 27 15 27 16 28 16 28 11 26 11 26 10 26 10 26 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -176.7633 62.2508 -57.2426 -0.6992 179.3894 -71.1413 108.0354 49.9616 -130.8617 168.5897 -12.2336 139.0889 -41.4439 15.1285 -165.4044 -98.9541 80.5131 179.0019 -1.3908 -0.1964 179.411 -179.0407 1.6322 0.1475 -179.1796 12.7578 135.0811 -108.7436 -166.7001 -44.3768 71.7985 0.0206 179.8003 -179.5854 0.1943 0.0774 -179.6124 179.4037 -0.2861 179.9897 -0.0191 -0.1037 179.8876 179.9613 -0.1826 0.046 179.9021 0.2066 179.8363 -179.5728 0.057 -0.255 -179.8848 179.4341 -0.1956 0.0975 -179.9343 -179.894 0.0742 0.0197 179.9481 -179.8316 0.0967 -0.0333 179.9632 179.9988 -0.0046 -0.0261 179.9774 -179.9539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,3,6,4,5,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:31OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s4;s1;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.610845 0.000000 3.733050 2.383986 0.000000 4.303003 3.577134 1.499218 0.000000 2.350975 1.202071 1.520868 2.530270 0.000000 1.447871 2.412947 2.558034 2.886890 1.525359 0.000000 4.827344 4.057172 2.511747 1.404180 3.202163 3.501651 0.000000 4.907434 4.673399 2.519327 1.402497 3.526208 3.484695 2.427925 0.000000 1.380883 3.978628 4.934215 5.249407 3.656896 2.417526 5.689815 5.640375 0.000000 5.793889 5.392301 3.795531 2.425174 4.478940 4.464482 1.396547 2.798423 6.431596 0.000000 5.862255 5.869882 3.801406 2.424595 4.716637 4.452763 2.797517 1.398129 6.389760 2.420208 0.000000 6.254971 6.172997 4.301701 2.802504 5.107320 4.871948 2.423971 2.424661 6.753696 1.399198 1.397912 0.000000 2.474429 4.957249 5.370725 5.311840 4.355464 2.870137 5.688548 5.436137 1.398393 6.146522 5.916046 6.253979 0.000000 2.315449 4.652669 6.045650 6.536962 4.644773 3.656204 6.955158 6.996658 1.411480 7.754430 7.793350 8.144617 2.459299 0.000000 3.710220 6.270187 6.770013 6.658626 5.739739 4.268483 6.974421 6.686179 2.400663 7.297732 7.025227 7.322641 1.401597 2.808745 0.000000 3.601403 6.027041 7.301007 7.650558 5.950891 4.817941 8.019562 7.982611 2.405602 8.670744 8.638474 8.964108 2.815999 1.389558 2.424205 0.000000 4.148984 6.724998 7.617778 7.708536 6.416149 5.068984 8.033577 7.854045 2.775000 8.475775 8.308030 8.607714 2.432087 2.427061 1.394476 1.404902 0.000000 4.505973 2.539832 1.115568 2.153995 2.155984 3.476600 2.759565 3.299624 5.787334 4.095703 4.476847 4.797737 6.333355 6.798592 7.734328 8.105293 8.519885 0.000000 4.089910 2.912193 1.112465 2.171673 2.146775 3.028328 3.433548 2.641916 5.256316 4.587364 4.031978 4.828108 5.695473 6.323360 7.064325 7.564042 7.890480 1.753557 0.000000 2.092065 3.208079 2.753295 2.917682 2.195931 1.104836 3.825961 3.056089 2.729400 4.638950 4.031242 4.727454 2.860684 4.019605 4.205609 5.048378 5.129060 3.827494 2.876950 0.000000 2.103232 3.037100 2.970305 2.813097 2.177728 1.107501 3.010503 3.457198 2.698556 3.769814 4.135530 4.271509 2.798782 3.998955 4.141338 5.013491 5.076578 3.805959 3.677323 1.812043 0.000000 4.826577 3.704945 2.718105 2.166004 3.138893 3.687439 1.089187 3.416100 5.778980 2.157518 3.886687 3.409996 5.970335 6.920471 7.259155 8.040349 8.193844 2.648703 3.781672 4.276932 3.195219 0.000000 4.972323 4.831662 2.735369 2.166342 3.710395 3.662704 3.417075 1.088096 5.695451 3.886483 2.155689 3.407809 5.538386 6.998125 6.761182 7.977760 7.880378 3.587025 2.403011 2.981831 3.920326 4.319713 0.000000 6.443379 6.011564 4.667092 3.412171 5.222491 5.216639 2.156750 3.888107 7.024556 1.089686 3.407860 2.160396 6.726399 8.291448 7.800871 9.160474 8.947821 4.827151 5.545878 5.523689 4.397813 2.482092 4.976161 0.000000 6.552433 6.760677 4.674947 3.410935 5.582147 5.198635 3.887005 2.157450 6.956380 3.407996 1.089492 2.159257 6.348226 8.356247 7.342545 9.106281 8.663661 5.395324 4.714666 4.596822 4.948494 4.976168 2.478544 4.308212 0.000000 7.167521 7.223145 5.390151 3.890956 6.161764 5.827477 3.409708 3.410914 7.541431 2.160577 2.160075 1.088453 6.898808 8.930410 7.840896 9.648081 9.167668 5.864196 5.896407 5.653751 5.147860 4.307628 4.305520 2.488303 2.488210 0.000000 2.789084 4.940537 4.876637 4.568709 4.120531 2.602088 4.937706 4.550450 2.176553 5.261192 4.902226 5.245542 1.083202 3.447878 2.156516 3.899139 3.409058 5.885750 5.221165 2.410709 2.335662 5.368129 4.721719 5.886656 5.306870 5.860289 0.000000 2.486597 4.329119 6.063971 6.774611 4.591967 3.933637 7.213431 7.373985 2.164657 8.156415 8.300113 8.659344 3.432364 1.087999 3.896333 2.173799 3.426514 6.687398 6.321184 4.421001 4.417637 7.057056 7.350503 8.690342 8.929217 9.514793 4.333216 0.000000 4.615288 7.103904 7.331349 7.019766 6.454049 4.938651 7.284489 6.883047 3.389485 7.410110 7.018548 7.280862 2.154553 3.898701 1.089966 3.412450 2.156392 8.331676 7.620377 4.750878 4.678429 7.672921 6.983424 7.881039 7.215482 7.662573 2.472678 4.986290 0.000000 4.464674 6.726019 8.193347 8.637246 6.791638 5.772753 9.000796 9.014941 3.399222 9.693886 9.708805 10.030726 3.906157 2.149870 3.409288 1.090199 2.163275 8.943086 8.436151 6.040779 6.011271 8.956465 8.985022 10.158318 10.183863 10.722623 4.989260 2.509950 4.308948 0.000000 5.234803 7.805699 8.684738 8.724142 7.499941 6.137502 9.019184 8.809109 3.861615 9.380330 9.180817 9.458849 3.415862 3.406852 2.156806 2.161071 1.086618 9.596849 8.945659 6.156005 6.100497 9.195650 8.827896 9.813888 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192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85933 0.94465 0.90411 0.97568 1.27793 1.19447 0.14846 0.43487 0.37465 1.13248 0.85917 0.98113 0.82982 1.29364 0.99611 1.10864 0.37972 0.33909 0.19722 1.17420 0.81409 0.72157 0.72081 0.88193 0.90601 0.92689 0.13764 0.19496 0.20114 1.17436 0.81394 0.75658 0.37281 0.79736 0.89823 0.90740 0.14015 -0.17937 -0.16562 1.17459 0.81380 0.79445 0.32401 0.90013 0.70463 0.87663 0.08468 0.13369 0.04345 1.17432 0.81402 0.74302 0.66778 0.72971 0.96877 0.92765 0.03582 0.19228 0.14270 1.17435 0.81402 0.75118 0.53897 0.79806 0.90107 0.93413 0.19437 0.06905 0.21315 1.17436 0.81404 0.75265 0.53167 0.79933 0.91927 0.91178 0.23357 0.22324 0.07377 1.17443 0.81401 0.78088 0.26758 0.85359 0.81292 0.88550 -0.10070 0.15893 -0.00509 1.17439 0.81412 0.75665 0.51365 0.78623 0.92137 0.91217 0.20379 0.16656 -0.02193 1.17439 0.81411 0.75614 0.51423 0.78475 0.90184 0.93320 0.18733 0.00562 0.15707 1.17439 0.81414 0.75529 0.52622 0.79425 0.90598 0.92103 0.22211 0.06398 0.06741 1.17427 0.81417 0.74748 0.50321 0.94270 0.82987 0.88956 0.13169 0.23319 0.09351 1.17433 0.81409 0.75142 0.53900 0.90277 0.81368 0.92363 0.05530 0.22281 0.19431 1.17439 0.81410 0.75490 0.52208 0.91601 0.78765 0.91380 -0.03522 0.21902 0.15913 1.17440 0.81414 0.75787 0.50134 0.93827 0.78166 0.89742 0.12532 0.18811 0.01663 1.17436 0.81418 0.75264 0.51400 0.92728 0.80707 0.89693 0.09524 0.22266 0.05743 0.50225 0.24642 0.50396 0.25155 0.51121 0.24438 0.50712 0.23935 0.51844 0.23003 0.52024 0.23429 0.51850 0.24743 0.51890 0.24766 0.51868 0.24518 0.52107 0.22244 0.51355 0.22171 0.51917 0.25486 0.51888 0.25052 0.51976 0.24941 -2.3225 -0.5172 3.4144 4.1617 -93.3538 -95.9040 -103.3815 -0.4604 0.2104 2.3768 4.1926 1.6425 -5.8351 -0.4604 0.2104 2.3768 42.1569 -40.7275 63.1434 -33.3313 -41.7924 5.0489 -18.9254 -35.2780 10.6883 -7.1724 -5452.2317 -615.6774 -1243.0125 183.0226 -17.3928 179.0561 212.7263 21.7704 245.3785 -1039.9227 -1027.3175 -307.3772 3.8558 18.8723 35.7183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,3,6,4,5,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:31OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s4;s1;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732582 0.000000 3.830649 2.445507 0.000000 4.418968 3.650325 1.523479 0.000000 2.435175 1.250957 1.544302 2.582001 0.000000 1.450411 2.454001 2.596376 2.993548 1.533760 0.000000 4.953978 4.112482 2.550972 1.420474 3.264002 3.648500 0.000000 5.022394 4.781474 2.564101 1.417911 3.594621 3.587205 2.441153 0.000000 1.408822 4.132906 5.020065 5.343616 3.749828 2.441339 5.811971 5.708268 0.000000 5.922027 5.460503 3.853796 2.461757 4.554632 4.631992 1.412076 2.821421 6.547926 0.000000 5.981705 5.983397 3.864582 2.462295 4.799667 4.586098 2.822941 1.414050 6.458046 2.444731 0.000000 6.382164 6.271028 4.372111 2.848796 5.195001 5.035181 2.450666 2.450033 6.846101 1.415215 1.413657 0.000000 2.502115 5.076340 5.377241 5.329739 4.396888 2.880528 5.768834 5.397228 1.417117 6.229440 5.888410 6.286219 0.000000 2.381213 4.892151 6.204386 6.672877 4.808080 3.708302 7.096906 7.102356 1.416755 7.867137 7.874165 8.230765 2.460810 0.000000 3.766229 6.427780 6.783540 6.660151 5.804883 4.294636 7.035301 6.609782 2.441772 7.342363 6.936831 7.295550 1.415485 2.825166 0.000000 3.684870 6.279804 7.446783 7.764944 6.115512 4.881016 8.148152 8.048812 2.441557 8.761708 8.671239 9.010597 2.832412 1.408156 2.441813 0.000000 4.234016 6.947913 7.705411 7.769101 6.544218 5.126219 8.130662 7.845143 2.828732 8.539274 8.269272 8.606026 2.458811 2.453962 1.411414 1.417535 0.000000 4.571328 2.529204 1.104471 2.187270 2.137305 3.489848 2.815715 3.356479 5.857161 4.175781 4.560236 4.891855 6.339980 6.945259 7.753551 8.247156 8.610100 0.000000 4.136919 2.995745 1.109039 2.167972 2.146020 2.981860 3.454984 2.653062 5.270464 4.624617 4.061876 4.870423 5.597677 6.433038 6.971381 7.648622 7.891077 1.779816 0.000000 2.126731 3.231812 2.735948 3.005892 2.171636 1.111969 3.966380 3.162479 2.774730 4.826452 4.192295 4.924383 2.874306 4.089858 4.229633 5.124323 5.190818 3.784392 2.744935 0.000000 2.125362 3.083430 2.927506 2.795599 2.156843 1.111755 3.082492 3.396459 2.737640 3.855793 4.113606 4.313239 2.813302 4.059264 4.164945 5.081142 5.133682 3.782562 3.544802 1.787664 0.000000 4.956070 3.731030 2.748084 2.180777 3.191566 3.830845 1.097260 3.436342 5.925094 2.176816 3.920172 3.443244 6.094627 7.090519 7.379600 8.211343 8.347195 2.689578 3.806103 4.402344 3.313065 0.000000 5.081550 4.953925 2.772013 2.179240 3.774628 3.730709 3.437270 1.097382 5.747384 3.918746 2.177072 3.441685 5.459603 7.104740 6.646849 8.039566 7.850192 3.630872 2.404186 3.034775 3.824449 4.345293 0.000000 6.572037 6.064628 4.725840 3.451521 5.296815 5.393006 2.175826 3.917117 7.154583 1.095711 3.438759 2.180232 6.848016 8.405739 7.888565 9.260574 9.038157 4.907822 5.588043 5.723368 4.523492 2.502767 5.014428 0.000000 6.667783 6.885516 4.740421 3.451508 5.667965 5.323013 3.918667 2.177763 7.008682 3.439505 1.095755 2.179603 6.290054 8.418270 7.208196 9.109088 8.581708 5.481200 4.745764 4.752877 4.911344 5.015884 2.502524 4.346900 0.000000 7.295675 7.324770 5.467651 3.944344 6.255451 5.999274 3.443790 3.443845 7.632775 2.182376 2.181173 1.095550 6.938131 9.001482 7.809643 9.673989 9.148486 5.967416 5.946163 5.868138 5.204583 4.348091 4.347060 2.513882 2.513794 0.000000 2.797063 4.997255 4.808057 4.528388 4.098813 2.586785 4.990991 4.442702 2.196216 5.341295 4.834042 5.269513 1.094318 3.459928 2.173810 3.926615 3.443219 5.826027 5.029022 2.383539 2.318006 5.467937 4.553129 6.022782 5.206955 5.908013 0.000000 2.552245 4.604899 6.283870 6.962460 4.797166 3.999432 7.387007 7.545828 2.165054 8.296237 8.440332 8.787002 3.440226 1.094165 3.919014 2.191965 3.456156 6.891743 6.518789 4.509228 4.493498 7.247154 7.537195 8.817627 9.058061 9.623565 4.350759 0.000000 4.664351 7.232000 7.290909 6.964974 6.483854 4.951521 7.305752 6.729594 3.432080 7.418014 6.851939 7.197531 2.171244 3.921119 1.095964 3.437761 2.177366 8.303056 7.458004 4.753209 4.683564 7.765171 6.779252 7.948028 6.988356 7.578100 2.487167 5.014902 0.000000 4.547912 6.997710 8.365103 8.768981 6.974586 5.839893 9.135953 9.102334 3.432174 9.784017 9.754566 10.079607 3.928063 2.167251 3.436844 1.095662 2.183170 9.111473 8.559534 6.123775 6.084634 9.132080 9.076630 10.250135 10.201235 10.745317 5.022276 2.522580 4.346870 0.000000 5.328608 8.040132 8.769107 8.773033 7.632672 6.199930 9.105881 8.778007 3.923685 9.425709 9.110561 9.427933 3.450345 3.445606 2.179811 2.185400 1.094954 9.687445 8.939626 6.220196 6.160437 9.346227 8.774413 9.888845 9.350673 9.891205 4.344440 4.364690 2.512531 2.519449 0.000000 0.7825555 0.2288105 0.1908857 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7549 LenP2D= 24721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.160194518040 -729.191591424804 -0.031396906764 -729.368216246610 -0.176624821806 -729.389458464113 -0.021242217503 -729.445975921846 -0.056517457733 -729.447734982656 -0.001759060810 -729.447961956040 -0.000226973385 -729.447999397844 -0.000037441804 -729.448001037777 -0.000001639932 -729.447960585620 0.000040452157 -729.447960730800 -0.000000145180 -729.447960823050 -0.000000092250 -729.447960931227 -0.000000108177 -729.447960944480 -0.000000013253 -729.447960945400 -0.000000000920 -729.447960945460 -0.000000000060 -729.447960945444 0.000000000016 -729.447960945 17 7.266150293514e+02 -3.852687649326e+03 1.319757214030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.13755997e-01 -2.03465726e-01 1.34333703e+00 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008077482 0.002846115 -0.004750456 0.028054818 0.004240320 -0.070279122 -0.014567852 0.011866068 -0.011019817 0.000976299 0.009010019 -0.002435344 -0.030810961 -0.001908703 0.060565293 0.013220113 -0.000487361 -0.005561984 0.000386417 -0.002688293 -0.004043917 0.000409557 0.001892371 0.002631589 0.006771865 0.004552243 -0.012097435 -0.003181915 -0.010922832 -0.003111630 -0.001099465 0.004137895 0.011523169 -0.004420303 -0.006321262 0.007387865 -0.002806334 -0.000633108 0.002139705 -0.000240875 -0.000540218 0.001325659 -0.001684202 -0.004190972 0.009944275 0.011683222 -0.000522119 -0.003235629 0.009030586 -0.003445666 0.004353172 0.006574247 -0.001750912 0.001923156 0.002556083 -0.002939518 0.002849598 -0.006221625 0.000176969 0.002725596 -0.004008245 0.000428015 0.002234561 0.000613854 -0.001026070 -0.005136001 0.001776705 0.005545516 0.000318563 -0.001444009 -0.003872473 -0.000866533 -0.000791271 0.001287549 0.004188145 -0.002176431 -0.002762292 0.003364657 -0.006866368 0.000093623 0.002787544 -0.001217952 0.001589518 -0.003162399 -0.000400640 -0.001605718 0.003794821 0.003572066 0.000088390 -0.001630278 0.004390097 -0.002137093 0.003273178 0.070279122 0.011674400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.458677366574 -729.458714354874 -0.000036988300 -729.458714520762 -0.000000165888 -729.458714632498 -0.000000111736 -729.458714714253 -0.000000081755 -729.458714717878 -0.000000003625 -729.458714718194 -0.000000000317 -729.458714718262 -0.000000000067 -729.458714718273 -0.000000000012 -729.458714718 9 7.257480939563e+02 -3.821067395694e+03 1.304439163915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795432 -18.769257 -10.004757 -9.969451 -9.965918 -9.934389 -9.923213 -9.921103 -9.920623 -9.920479 -9.919571 -9.918914 -9.909585 -9.908345 -9.907480 -9.902281 -9.901578 -0.981496 -0.961143 -0.794232 -0.774388 -0.732922 -0.697135 -0.688465 -0.677479 -0.661334 -0.636494 -0.560999 -0.557098 -0.547456 -0.539028 -0.493565 -0.488265 -0.473126 -0.446442 -0.439005 -0.431992 -0.422238 -0.413714 -0.402425 -0.390471 -0.387627 -0.382516 -0.379770 -0.375523 -0.358821 -0.342588 -0.332999 -0.324837 -0.323530 -0.315284 -0.312495 -0.309752 -0.283858 -0.278626 -0.241715 -0.240151 -0.227441 -0.208495 -0.195450 -0.077181 -0.055076 -0.050325 -0.038115 -0.026714 0.047253 0.067475 0.076579 0.086063 0.097631 0.102826 0.109481 0.121061 0.126010 0.130865 0.135906 0.136493 0.142659 0.146075 0.149243 0.158973 0.161175 0.168726 0.172409 0.187534 0.202044 0.211932 0.213772 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79543 -18.76926 -10.00476 -9.96945 -9.96592 -9.93439 -9.92321 -9.92110 -9.92062 -9.92048 -9.91957 -9.91891 -9.90959 -9.90834 -9.90748 -9.90228 -9.90158 -0.98150 -0.96114 -0.79423 -0.77439 -0.73292 -0.69713 -0.68847 -0.67748 -0.66133 -0.63649 -0.56100 -0.55710 -0.54746 -0.53903 -0.49356 -0.48826 -0.47313 -0.44644 -0.43900 -0.43199 -0.42224 -0.41371 -0.40242 -0.39047 -0.38763 -0.38252 -0.37977 -0.37552 -0.35882 -0.34259 -0.33300 -0.32484 -0.32353 -0.31528 -0.31250 -0.30975 -0.28386 -0.27863 -0.24172 -0.24015 -0.22744 -0.20850 -0.19545 -0.07718 -0.05508 -0.05033 -0.03812 -0.02671 0.04725 0.06748 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85934 0.94540 0.90967 0.97085 1.28196 1.17937 0.15892 0.43998 0.37443 1.13257 0.85910 0.98366 0.85532 1.29869 0.98330 1.07696 0.40432 0.35197 0.21070 1.17423 0.81411 0.72183 0.72400 0.87104 0.90041 0.92833 0.13939 0.18290 0.20047 1.17441 0.81400 0.75470 0.40012 0.79130 0.88654 0.90000 0.14836 -0.16389 -0.17181 1.17469 0.81381 0.79431 0.35915 0.88997 0.68173 0.86087 0.08627 0.15096 0.03175 1.17432 0.81408 0.74053 0.66164 0.73628 0.96441 0.91886 0.03408 0.18440 0.14413 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0.51565 0.25406 0.51532 0.25183 0.51685 0.23383 0.51108 0.23102 0.51618 0.26050 0.51584 0.25563 0.51571 0.25629 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.252240 -0.156598 -0.656705 0.466271 0.156487 -0.372726 -0.379724 -0.420314 0.351194 -0.222260 -0.224890 -0.240086 -0.337627 -0.377229 -0.227954 -0.196448 -0.255109 0.257527 0.238372 0.233834 0.252794 0.245533 0.236659 0.231018 0.230290 0.232849 0.249322 0.257894 0.223326 0.228533 0.228007 0.00000 -8.19190826e-01 -2.04164328e-01 1.51115821e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0822 -0.5189 3.8410 4.3998 -92.4304 -96.5019 -104.5838 -0.5768 0.2566 2.8972 5.4083 1.3368 -6.7451 -0.5768 0.2566 2.8972 49.8614 -40.4901 76.5349 -34.5695 -48.2160 5.5524 -16.4154 -37.8214 12.1858 -5.8020 -5525.5025 -629.8924 -1341.2046 158.5481 -9.2784 176.8695 225.6746 13.8239 265.1274 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-0.000000918 0.000001455 0.000000033 0.000000976 -0.000003553 0.000002206 0.000001140 0.000002508 -0.000000936 0.000001957 -0.000002159 -0.000002281 0.000001123 0.000000336 -0.000002550 0.000005703 -0.000002541 0.000003592 0.000003753 -0.000000464 -0.000001017 -0.000003378 -0.000000622 -0.000003406 -0.000003458 0.000001968 -0.000003858 -0.000002799 0.000000483 -0.000005485 212.15929999999992 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,3,6,4,5,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:31OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s4;s1;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000236717 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,3,6,4,5,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:31OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s4;s1;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27211.inp" -scrdir="/scratch/" chk=000236717-Freq.chk nprocshared=4 mem=7GB #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 000236717 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000038 0.052441 0.020049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.894695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.4214290471 198 464 198 60 60 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,3,6,4,5,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:31OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s4;s1;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732582 0.000000 3.830649 2.445507 0.000000 4.418968 3.650325 1.523479 0.000000 2.435176 1.250958 1.544301 2.582001 0.000000 1.450412 2.454001 2.596376 2.993548 1.533760 0.000000 4.953977 4.112482 2.550972 1.420474 3.264002 3.648499 0.000000 5.022394 4.781474 2.564102 1.417911 3.594621 3.587205 2.441153 0.000000 1.408822 4.132907 5.020064 5.343616 3.749828 2.441338 5.811970 5.708267 0.000000 5.922027 5.460504 3.853797 2.461757 4.554633 4.631992 1.412077 2.821421 6.547926 0.000000 5.981705 5.983397 3.864582 2.462296 4.799667 4.586098 2.822941 1.414049 6.458046 2.444731 0.000000 6.382165 6.271028 4.372112 2.848796 5.195001 5.035181 2.450667 2.450033 6.846100 1.415215 1.413657 0.000000 2.502116 5.076341 5.377241 5.329740 4.396889 2.880529 5.768835 5.397228 1.417118 6.229441 5.888410 6.286220 0.000000 2.381213 4.892152 6.204386 6.672876 4.808081 3.708302 7.096905 7.102355 1.416755 7.867137 7.874164 8.230764 2.460810 0.000000 3.766229 6.427781 6.783540 6.660152 5.804883 4.294636 7.035301 6.609782 2.441772 7.342363 6.936831 7.295550 1.415485 2.825165 0.000000 3.684870 6.279805 7.446782 7.764944 6.115512 4.881016 8.148152 8.048811 2.441557 8.761708 8.671238 9.010597 2.832412 1.408156 2.441812 0.000000 4.234016 6.947914 7.705411 7.769101 6.544218 5.126219 8.130661 7.845142 2.828732 8.539274 8.269271 8.606026 2.458811 2.453961 1.411413 1.417535 0.000000 4.571327 2.529203 1.104471 2.187269 2.137305 3.489848 2.815715 3.356479 5.857160 4.175781 4.560236 4.891856 6.339980 6.945259 7.753550 8.247155 8.610100 0.000000 4.136919 2.995744 1.109038 2.167972 2.146020 2.981859 3.454984 2.653063 5.270464 4.624618 4.061876 4.870424 5.597677 6.433037 6.971381 7.648621 7.891076 1.779815 0.000000 2.126731 3.231813 2.735948 3.005892 2.171636 1.111969 3.966380 3.162478 2.774730 4.826453 4.192294 4.924383 2.874307 4.089858 4.229633 5.124323 5.190818 3.784391 2.744935 0.000000 2.125362 3.083431 2.927506 2.795600 2.156843 1.111755 3.082492 3.396459 2.737639 3.855794 4.113606 4.313240 2.813302 4.059263 4.164945 5.081142 5.133681 3.782562 3.544802 1.787663 0.000000 4.956069 3.731030 2.748084 2.180777 3.191566 3.830845 1.097260 3.436342 5.925094 2.176817 3.920173 3.443245 6.094628 7.090518 7.379600 8.211343 8.347194 2.689579 3.806103 4.402343 3.313065 0.000000 5.081550 4.953926 2.772013 2.179241 3.774628 3.730709 3.437270 1.097382 5.747384 3.918746 2.177072 3.441685 5.459603 7.104740 6.646849 8.039566 7.850191 3.630872 2.404186 3.034774 3.824449 4.345294 0.000000 6.572037 6.064628 4.725840 3.451521 5.296815 5.393007 2.175827 3.917117 7.154582 1.095711 3.438760 2.180232 6.848017 8.405739 7.888566 9.260574 9.038157 4.907823 5.588044 5.723368 4.523492 2.502768 5.014429 0.000000 6.667784 6.885516 4.740421 3.451508 5.667965 5.323013 3.918667 2.177763 7.008681 3.439506 1.095756 2.179604 6.290054 8.418269 7.208197 9.109087 8.581707 5.481200 4.745764 4.752877 4.911344 5.015885 2.502524 4.346901 0.000000 7.295675 7.324770 5.467651 3.944344 6.255451 5.999274 3.443790 3.443844 7.632775 2.182376 2.181173 1.095550 6.938132 9.001481 7.809643 9.673989 9.148486 5.967415 5.946163 5.868137 5.204584 4.348091 4.347060 2.513882 2.513794 0.000000 2.797063 4.997255 4.808057 4.528388 4.098813 2.586785 4.990991 4.442702 2.196216 5.341296 4.834042 5.269513 1.094318 3.459927 2.173810 3.926614 3.443219 5.826026 5.029021 2.383539 2.318005 5.467937 4.553129 6.022782 5.206956 5.908013 0.000000 2.552245 4.604900 6.283870 6.962460 4.797166 3.999432 7.387007 7.545828 2.165055 8.296238 8.440332 8.787002 3.440227 1.094166 3.919014 2.191966 3.456156 6.891743 6.518788 4.509229 4.493498 7.247153 7.537196 8.817627 9.058062 9.623565 4.350759 0.000000 4.664351 7.232001 7.290909 6.964975 6.483854 4.951521 7.305751 6.729593 3.432080 7.418014 6.851938 7.197531 2.171243 3.921118 1.095965 3.437761 2.177366 8.303055 7.458003 4.753209 4.683564 7.765171 6.779251 7.948028 6.988356 7.578099 2.487167 5.014902 0.000000 4.547912 6.997710 8.365103 8.768981 6.974587 5.839894 9.135953 9.102334 3.432175 9.784018 9.754566 10.079608 3.928063 2.167252 3.436844 1.095662 2.183171 9.111473 8.559534 6.123776 6.084634 9.132080 9.076630 10.250135 10.201235 10.745317 5.022277 2.522580 4.346871 0.000000 5.328609 8.040132 8.769108 8.773034 7.632673 6.199930 9.105881 8.778007 3.923686 9.425709 9.110562 9.427933 3.450345 3.445606 2.179811 2.185400 1.094955 9.687445 8.939626 6.220196 6.160437 9.346228 8.774414 9.888845 9.350673 9.891206 4.344440 4.364690 2.512532 2.519449 0.000000 C15H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,3,6,4,5,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:31OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s4;s4;s1;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7825555 0.2288105 0.1908857 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= 8515 NPrTT= 43764 LenC2= 7549 LenP2D= 24721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.182769799372 -729.177675389198 0.005094410174 -729.370862516036 -0.193187126838 -729.392011009280 -0.021148493244 -729.455011420563 -0.063000411282 -729.458245640777 -0.003234220214 -729.458655536149 -0.000409895372 -729.458703692161 -0.000048156012 -729.458706137384 -0.000002445223 -729.458724553464 -0.000018416080 -729.458724460853 0.000000092611 -729.458724780183 -0.000000319330 -729.458724824189 -0.000000044006 -729.458724852334 -0.000000028145 -729.458724853658 -0.000000001324 -729.458724853667 -0.000000000009 -729.458724853697 -0.000000000030 -729.458724854 17 7.257480849070e+02 -3.821067486887e+03 1.304439248079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 3.69D+02 7.92D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 8.84D+01 1.66D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 4.77D-01 8.47D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 1.72D-04 8.61D-04. 68 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 3.39D-08 1.92D-05. 5 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 2.70D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 8.51D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 448 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.562 -11.324 179.724 -0.303 7.588 115.313 281.331 -33.439 376.288 -1.506 30.155 226.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1797.700S 2017-12-15T21:23:44.000+01:00 -18.79543 -18.76925 -10.00475 -9.96945 -9.96592 -9.93438 -9.92321 -9.92111 -9.92062 -9.92048 -9.91958 -9.91891 -9.90959 -9.90835 -9.90748 -9.90228 -9.90158 -0.98149 -0.96114 -0.79424 -0.77439 -0.73292 -0.69713 -0.68846 -0.67748 -0.66133 -0.63649 -0.56100 -0.55710 -0.54746 -0.53903 -0.49356 -0.48826 -0.47313 -0.44644 -0.43900 -0.43199 -0.42224 -0.41371 -0.40242 -0.39047 -0.38762 -0.38251 -0.37977 -0.37552 -0.35882 -0.34259 -0.33300 -0.32484 -0.32353 -0.31528 -0.31249 -0.30975 -0.28386 -0.27862 -0.24171 -0.24015 -0.22744 -0.20849 -0.19545 -0.07718 -0.05508 -0.05033 -0.03811 -0.02671 0.04727 0.06748 0.07658 0.08606 0.09764 0.10283 0.10949 0.12106 0.12601 0.13087 0.13591 0.13650 0.14266 0.14608 0.14925 0.15898 0.16118 0.16873 0.17241 0.18754 0.20205 0.21193 0.21377 0.22742 0.22987 0.24604 0.25720 0.25807 0.26471 0.27362 0.27592 0.28086 0.28837 0.30273 0.30814 0.32015 0.32437 0.32736 0.33546 0.34223 0.35194 0.35678 0.35730 0.36141 0.36844 0.37155 0.37624 0.38262 0.39344 0.39645 0.40136 0.40274 0.40837 0.41891 0.41957 0.43201 0.43714 0.44377 0.45474 0.46816 0.47627 0.48424 0.48666 0.48919 0.49252 0.52423 0.52890 0.56372 0.59686 0.59722 0.60639 0.61415 0.61885 0.62677 0.64104 0.64878 0.65949 0.69595 0.70701 0.72979 0.75223 0.77890 0.78690 0.83907 0.86244 0.87744 0.89116 0.89979 0.90578 0.91824 0.92228 0.94183 0.95918 0.96778 0.98160 1.00563 1.01572 1.02919 1.05017 1.09593 1.10770 1.12649 1.13895 1.15434 1.16077 1.17983 1.22110 1.24676 1.29353 1.31218 1.31600 1.34253 1.48000 1.49101 1.64974 1.80230 22.27054 22.30994 22.44923 22.52832 22.53027 22.53864 22.55335 22.58459 22.61926 22.63018 22.65151 22.66252 22.67121 22.76150 22.76950 41.52190 41.56330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.252280 -0.156624 -0.656587 0.466160 0.156431 -0.372639 -0.379565 -0.420404 0.351316 -0.222286 -0.224925 -0.240019 -0.337741 -0.377224 -0.227877 -0.196481 -0.255095 0.257494 0.238343 0.233843 0.252770 0.245487 0.236706 0.231030 0.230294 0.232817 0.249345 0.257874 0.223292 0.228537 0.228005 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.252280 -0.156624 -0.160750 0.466160 0.156431 0.113974 -0.134078 -0.183698 0.351316 0.008744 0.005370 -0.007201 -0.088395 -0.119350 -0.004585 0.032056 -0.027090 0.00000 8.27685080e-01 -1.45339847e+00 -4.45748128e-01 1.81561977e+02 -1.13241160e+01 1.79723596e+02 -3.02938902e-01 7.58752679e+00 1.15312569e+02 -6.6043 -4.3258 -0.0010 -0.0006 -0.0002 3.8967 17.0618 24.6575 27.5338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7870 24.6218 27.4725 48.8761 61.6581 98.1184 140.2939 197.1701 227.1308 231.3953 312.4510 330.4461 403.2461 412.2284 423.1629 454.8002 480.6096 502.4348 528.6886 597.3270 609.3650 617.5177 629.6989 693.4449 706.4321 755.3220 758.3055 787.7577 804.9587 823.8304 843.1702 857.6707 870.6433 892.0928 924.0969 961.8972 979.9424 982.2900 983.5536 985.0743 990.2661 998.5678 1013.1242 1026.6568 1028.4147 1080.3078 1083.1685 1110.2565 1166.7106 1170.7024 1174.5075 1181.6568 1189.6069 1208.8701 1215.8418 1221.3281 1285.1848 1314.1202 1327.6342 1353.9643 1380.2531 1390.6938 1436.0963 1439.8413 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0.5820 0.5225 0.7769 0.5587 1.0429 1.5500 0.5269 0.8206 0.5528 1.3575 0.6822 0.7368 0.7451 0.7855 3.1859 0.7783 1.0999 2.9766 0.7770 2.5073 1.3850 1.5743 1.1487 1.0645 1.5985 0.8942 1.0180 0.8714 0.9914 0.9378 1.9888 1.0279 3.1054 1.4495 1.3524 1.3252 1.7607 9.2465 6.6600 1.5287 2.0885 1.5132 2.4335 2.8113 2.9624 9.3658 9.2121 9.4589 9.6241 15.6143 5.3580 5.6853 5.6820 6.0680 6.2270 6.2395 6.2552 6.3175 6.3173 6.3974 6.4061 6.4657 6.5039 6.5299 1.3935 0.0347 0.0497 0.2333 2.9070 0.9626 9.1041 3.2441 0.4344 0.2584 0.6761 0.9672 0.0157 0.2887 5.9832 0.4286 15.5734 11.4095 9.0170 5.4312 2.5422 0.1410 22.1800 32.7803 57.9240 36.2289 85.6721 4.0065 15.2146 0.9072 1.2384 0.0267 10.2684 7.9745 0.3014 0.3126 0.0269 2.9618 0.3421 1.7478 2.0987 0.3418 37.9222 16.3918 78.3334 19.1893 9.9694 84.5309 24.1587 49.8367 8.7812 4.0558 0.9209 18.6079 20.6829 149.3297 4.9735 0.2342 1.0176 19.1867 0.9504 3.8863 53.3273 2.3694 16.9806 17.0668 92.9000 21.8965 25.0945 6.2685 39.8637 59.7328 138.4778 64.3666 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