Gaussian 09 GINC-KIMIK2103 CBGUSER 000017258 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:10,13,8,12,6,4,3,5,7,9,11,2,1/CRV:2.3,4.3,11.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14007.inp" -scrdir="/scratch/" chk=000017258.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 9 11 11 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 30 12 13 31 32 33 1.4208 1.3649 1.2208 1.5315 1.5303 1.0971 1.0972 1.5301 1.0972 1.097 1.528 1.0967 1.0966 1.5296 1.0965 1.0968 1.5222 1.0972 1.0972 1.5203 1.0962 1.0963 1.0965 1.0964 1.0947 1.0948 1.0944 1.4776 1.3361 1.0842 1.085 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 1 1 1 7 7 26 8 8 8 28 28 29 1 1 2 11 11 13 12 12 32 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 2 12 12 13 31 31 32 33 33 115.8491 113.4357 109.0202 108.9551 109.418 109.0493 106.7451 113.4441 108.7895 109.1572 109.1018 109.3863 106.743 111.2263 109.3707 109.5893 109.7636 109.6223 107.1796 111.2016 109.576 109.4329 109.8601 109.5164 107.1647 111.6627 110.2347 110.284 109.4044 109.2262 105.8564 111.4933 109.8293 109.9057 109.2458 109.0346 107.2301 108.8614 109.4578 109.4176 110.0127 110.0026 109.0742 110.9843 111.0059 110.2703 108.3041 108.09 108.0804 126.6059 108.0283 125.3657 120.0441 119.1567 120.7993 120.004 122.5364 117.4597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 11 9 9 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 2 2 11 11 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 26 27 2 12 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 32 33 32 33 -179.996 -59.7147 59.7591 -0.0023 -179.9135 176.9663 55.3445 -60.7803 -60.8455 177.5327 61.408 55.298 -66.3238 177.5514 -179.0521 59.5438 -57.6786 58.9809 -62.4233 -179.6456 -57.4365 -178.8406 63.937 -177.0539 61.2989 -55.9339 -55.6068 -177.254 65.5132 60.8199 -60.8273 -178.0601 -178.3207 59.8488 -56.6827 -57.1463 -178.9768 64.4917 60.3252 -61.5053 -178.0368 178.4386 -60.3243 57.416 -60.0799 61.1572 178.8975 57.3676 178.6047 -63.655 -179.3521 60.7098 -59.4693 -57.044 -176.982 62.8389 58.4006 -61.5375 178.2834 60.1551 -60.3484 179.9024 -61.4212 178.0754 58.3262 -178.3153 61.1812 -58.568 179.9782 -0.0349 0.0656 -179.9475 179.9948 -0.0043 0.0081 -179.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34786 LenC2= 5752 LenP2D= 18612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.49D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00363 0.00366 0.00375 0.00383 0.00468 0.00497 0.01062 0.01416 0.02054 0.02155 0.02915 0.02934 0.03451 0.03462 0.03463 0.03530 0.03549 0.03682 0.04754 0.04806 0.04810 0.04831 0.04855 0.04888 0.05008 0.05377 0.05542 0.05622 0.05996 0.08225 0.08360 0.08432 0.08437 0.08442 0.08465 0.10755 0.12096 0.12223 0.12267 0.12282 0.12283 0.12300 0.13620 0.15262 0.15971 0.16000 0.16000 0.16006 0.16081 0.20889 0.21592 0.21905 0.21906 0.21909 0.21958 0.22050 0.22791 0.23092 0.24610 0.25699 0.28819 0.29314 0.29410 0.29474 0.29619 0.29945 0.30438 0.32921 0.33614 0.33992 0.33994 0.33996 0.34010 0.34023 0.34046 0.34055 0.34061 0.34081 0.34087 0.34103 0.34202 0.34216 0.34272 0.34312 0.34320 0.35367 0.35463 0.35622 0.39307 0.51249 0.59196 0.86098 RFO step: Lambda=-1.06990351D-06. 1 2 3 0.00187221 0.00000228 0.00000000 0.00000651 0.00000640 0.00000640 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 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.81882 2.64710 2.37485 2.91999 2.92020 2.09747 2.09740 2.92024 2.09794 2.09798 2.92290 2.09749 2.09747 2.92124 2.09817 2.09811 2.88825 2.09193 2.09195 2.91768 2.09618 2.09621 2.09052 2.09053 2.09094 2.09091 2.08915 2.80873 2.56611 2.06910 2.06888 2.07190 2.02431 1.97598 1.90742 1.90753 1.90732 1.90708 1.85459 1.97631 1.90787 1.90777 1.90689 1.90695 1.85406 1.96694 1.90587 1.90583 1.91306 1.91319 1.85559 1.97805 1.90844 1.90833 1.90577 1.90559 1.85352 1.94983 1.91737 1.91705 1.90557 1.90579 1.86628 1.97114 1.90501 1.90496 1.91249 1.91249 1.85405 1.87141 1.89304 1.89331 1.96022 1.96013 1.88377 1.93650 1.93652 1.94713 1.87768 1.88162 1.88162 2.15068 1.91737 2.21513 2.11573 2.03001 2.13744 2.12239 2.09921 2.06158 3.14144 -1.02109 1.02075 -0.00135 3.14077 3.14120 1.01090 -1.01169 -1.01169 3.14119 1.11860 1.01114 -1.11916 3.14144 3.13974 1.00932 -1.01290 1.00939 -1.12102 3.13994 -1.01313 3.13964 1.11742 3.14053 1.01007 -1.01251 -1.01180 3.14092 1.11834 1.00978 -1.12068 3.13992 -3.14103 1.02467 -1.02350 -1.01468 -3.13216 1.10285 1.01576 -1.10172 3.13329 -3.14107 -1.00917 1.01026 -1.00912 1.12278 -3.14098 1.01045 -3.14084 -1.12141 3.14030 1.06242 -1.06474 -1.01859 -3.09646 1.05956 1.01625 -1.06162 3.09440 1.04406 -1.04231 -3.14072 -1.08363 3.11319 1.01478 -3.11149 1.08533 -1.01308 3.14110 -0.00067 0.00005 3.14147 3.14131 -0.00018 -0.00010 -3.14159 0.00046 -0.00017 -0.00052 0.00005 0.00003 0.00001 0.00003 0.00005 0.00003 0.00001 0.00008 -0.00001 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00004 0.00003 0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00024 0.00010 0.00003 0.00005 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00009 -0.00002 -0.00007 0.00002 0.00008 -0.00009 -0.00003 0.00007 -0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00106 -0.00007 -0.00056 -0.00001 -0.00021 -0.00017 -0.00014 -0.00008 -0.00015 -0.00018 -0.00020 -0.00019 -0.00016 -0.00010 -0.00020 -0.00017 -0.00016 -0.00009 -0.00010 0.00000 -0.00019 -0.00019 -0.00024 -0.00024 -0.00017 -0.00017 -0.00013 0.00036 -0.00001 -0.00011 -0.00010 -0.00014 0.00020 0.00011 0.00003 -0.00013 0.00005 -0.00010 0.00003 0.00026 -0.00022 0.00002 -0.00015 0.00005 0.00002 -0.00028 0.00014 0.00005 -0.00004 -0.00003 0.00019 -0.00005 0.00006 -0.00010 0.00005 -0.00005 0.00011 0.00015 -0.00016 -0.00005 0.00021 0.00012 -0.00028 0.00005 0.00004 -0.00003 -0.00001 -0.00008 0.00004 -0.00014 -0.00037 -0.00042 0.00009 0.00009 0.00071 0.00011 0.00005 0.00011 -0.00001 -0.00012 -0.00015 0.00043 0.00005 -0.00033 0.00014 0.00030 -0.00044 -0.00015 0.00024 -0.00010 -0.00013 -0.00032 0.00009 0.00057 -0.00013 -0.00057 -0.00040 -0.00031 -0.00040 -0.00023 -0.00014 -0.00042 -0.00025 -0.00016 0.00027 0.00041 0.00007 0.00011 0.00025 -0.00008 0.00010 0.00024 -0.00009 0.00017 0.00010 -0.00001 -0.00004 -0.00011 -0.00022 -0.00007 -0.00014 -0.00025 -0.00149 -0.00174 -0.00127 -0.00152 -0.00178 -0.00131 -0.00134 -0.00159 -0.00112 -0.00054 -0.00050 -0.00045 -0.00046 -0.00042 -0.00037 -0.00034 -0.00029 -0.00024 -0.00059 -0.00010 -0.00115 -0.00055 -0.00006 -0.00110 -0.00071 -0.00021 -0.00126 0.00011 0.00002 0.00010 0.00004 -0.00005 0.00003 0.00004 -0.00004 0.00004 0.00030 0.00036 -0.00044 -0.00039 0.00006 0.00007 0.00000 0.00001 0.00080 -0.00035 -0.00019 0.00018 0.00029 0.00017 0.00020 0.00021 0.00023 0.00018 0.00053 0.00012 0.00015 0.00023 0.00015 0.00017 -0.00006 0.00018 0.00018 0.00018 0.00017 0.00018 0.00011 0.00010 0.00019 0.00020 0.00022 0.00041 0.00014 0.00017 0.00023 0.00014 -0.00050 0.00005 -0.00007 0.00005 -0.00019 0.00018 -0.00001 -0.00009 0.00014 -0.00011 0.00015 -0.00013 0.00004 -0.00008 -0.00012 0.00005 -0.00002 0.00025 -0.00008 -0.00011 -0.00005 0.00015 -0.00011 0.00006 0.00007 0.00018 0.00015 0.00007 -0.00006 -0.00030 -0.00005 0.00001 -0.00003 0.00000 -0.00012 0.00002 0.00012 -0.00024 -0.00010 -0.00005 -0.00009 0.00009 0.00038 0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00002 0.00019 -0.00021 0.00003 -0.00006 0.00030 -0.00023 -0.00013 0.00030 -0.00017 -0.00004 -0.00035 0.00002 -0.00008 -0.00012 0.00060 0.00036 0.00029 0.00033 0.00009 0.00002 0.00031 0.00007 0.00000 -0.00077 -0.00060 -0.00047 -0.00056 -0.00040 -0.00026 -0.00055 -0.00038 -0.00025 0.00006 0.00031 0.00017 0.00029 0.00054 0.00040 0.00036 0.00061 0.00047 -0.00007 -0.00022 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0.00004 0.00006 0.00004 -0.00014 -0.00014 0.00057 -0.00022 -0.00035 0.00007 0.00060 -0.00067 -0.00028 0.00055 -0.00026 -0.00017 -0.00066 0.00011 0.00049 -0.00026 0.00003 -0.00004 -0.00001 -0.00007 -0.00014 -0.00012 -0.00012 -0.00018 -0.00016 -0.00050 -0.00019 -0.00040 -0.00045 -0.00015 -0.00035 -0.00044 -0.00014 -0.00034 0.00023 0.00041 0.00017 0.00025 0.00044 0.00019 0.00029 0.00047 0.00022 -0.00156 -0.00196 -0.00156 -0.00182 -0.00222 -0.00182 -0.00159 -0.00199 -0.00159 -0.00037 -0.00048 -0.00031 -0.00051 -0.00062 -0.00045 -0.00032 -0.00043 -0.00026 -0.00174 -0.00092 -0.00247 -0.00143 -0.00061 -0.00216 -0.00185 -0.00103 -0.00258 0.00013 -0.00003 0.00007 0.00017 0.00001 0.00011 0.00009 -0.00008 0.00003 0.00048 0.00051 -0.00030 -0.00028 0.00007 0.00005 0.00004 0.00002 2.82069 2.64668 2.37410 2.92016 2.92028 2.09747 2.09746 2.92036 2.09802 2.09798 2.92322 2.09742 2.09745 2.92137 2.09811 2.09810 2.88803 2.09201 2.09203 2.91785 2.09616 2.09620 2.09039 2.09039 2.09096 2.09095 2.08924 2.80949 2.56624 2.06915 2.06901 2.07191 2.02402 1.97614 1.90737 1.90744 1.90718 1.90716 1.85461 1.97648 1.90780 1.90768 1.90689 1.90687 1.85412 1.96659 1.90589 1.90593 1.91300 1.91340 1.85570 1.97789 1.90845 1.90837 1.90571 1.90560 1.85371 1.95016 1.91736 1.91707 1.90572 1.90561 1.86595 1.97120 1.90502 1.90493 1.91236 1.91243 1.85421 1.87103 1.89257 1.89284 1.96022 1.96031 1.88485 1.93662 1.93657 1.94719 1.87773 1.88148 1.88148 2.15125 1.91716 2.21478 2.11580 2.03061 2.13677 2.12211 2.09976 2.06132 3.14127 -1.02176 1.02086 -0.00086 3.14051 3.14124 1.01087 -1.01170 -1.01176 3.14106 1.11848 1.01102 -1.11934 3.14127 3.13924 1.00913 -1.01330 1.00894 -1.12117 3.13959 -1.01358 3.13950 1.11707 3.14076 1.01048 -1.01234 -1.01155 3.14135 1.11853 1.01007 -1.12021 3.14015 3.14059 1.02271 -1.02506 -1.01650 -3.13438 1.10104 1.01417 -1.10371 3.13170 -3.14143 -1.00965 1.00995 -1.00963 1.12216 -3.14143 1.01013 -3.14127 -1.12167 3.13856 1.06151 -1.06720 -1.02002 -3.09707 1.05740 1.01440 -1.06265 3.09182 1.04419 -1.04234 -3.14065 -1.08346 3.11319 1.01488 -3.11140 1.08525 -1.01306 3.14158 -0.00017 -0.00025 3.14119 3.14138 -0.00014 -0.00005 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000520 0.000064 0.006382 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.044959e-06 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 9 11 11 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 30 12 13 31 32 33 1.4917 1.4008 1.2567 1.5452 1.5453 1.1099 1.1099 1.5453 1.1102 1.1102 1.5467 1.1099 1.1099 1.5459 1.1103 1.1103 1.5284 1.107 1.107 1.544 1.1093 1.1093 1.1063 1.1063 1.1065 1.1065 1.1055 1.4863 1.3579 1.0949 1.0948 1.0964 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-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 = 0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 1 1 1 7 7 26 8 8 8 28 28 29 1 1 2 11 11 13 12 12 32 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 2 12 12 13 31 31 32 33 33 115.9844 113.2154 109.2869 109.2932 109.2811 109.2675 106.2602 113.2344 109.313 109.3071 109.2568 109.2599 106.2299 112.6976 109.1984 109.1962 109.6105 109.6177 106.3173 113.3339 109.3456 109.339 109.1927 109.1824 106.1991 111.7169 109.8571 109.8389 109.1812 109.1935 106.9301 112.9378 109.1489 109.1464 109.5778 109.5777 106.2293 107.2238 108.4634 108.4787 112.3125 112.3074 107.9319 110.9534 110.9545 111.5623 107.5832 107.8089 107.8088 123.225 109.8575 126.9175 121.2223 116.3112 122.4665 121.6041 120.2759 118.1201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 11 9 9 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 2 2 11 11 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 9 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 7 26 27 2 12 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 32 33 32 179.9915 -58.5043 58.4847 -0.0772 179.9527 179.9777 57.9206 -57.9654 -57.9658 179.9771 64.0911 57.9341 -64.123 179.991 179.8937 57.83 -58.0348 57.834 -64.2297 179.9055 -58.0483 179.888 64.0232 179.9393 57.8728 -58.0123 -57.9722 179.9614 64.0762 57.8561 -64.2104 179.9044 180.0321 58.7094 -58.6422 -58.137 -179.4597 63.1888 58.1987 -63.124 179.5244 -179.9698 -57.8212 57.8835 -57.8181 64.3305 -179.9649 57.8945 -179.9569 -64.2522 179.9258 60.8723 -61.0049 -58.3608 -177.4143 60.7085 58.2269 -60.8266 177.2962 59.8205 -59.7198 -179.9499 -62.0873 178.3725 58.1424 -178.2751 62.1846 -58.0455 179.9717 -0.0385 0.0029 179.9927 179.9837 -0.0105 -0.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,13,8,12,6,4,3,5,7,9,11,2,1/CRV:2.3,4.3,11.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310943 0.000000 4.918355 6.593834 0.000000 6.268843 7.700775 1.531473 0.000000 3.758032 5.164853 1.530252 2.559535 0.000000 7.476635 9.090777 2.559552 1.530125 3.928682 0.000000 2.394619 4.224764 2.523810 3.905810 1.528010 5.082228 0.000000 8.774968 10.206779 3.906412 2.524644 5.081831 1.529601 6.394154 0.000000 1.420803 2.728719 3.880835 5.082849 2.523726 6.408292 1.522219 7.604999 0.000000 9.993405 11.564110 5.078905 3.878183 6.403152 2.520941 7.599662 1.520323 8.906686 0.000000 1.364879 1.220805 6.165168 7.433925 4.878628 8.718110 3.662313 9.954972 2.360633 11.228616 0.000000 2.300984 2.400377 7.192640 8.567308 6.057368 9.745226 4.676041 11.067815 3.628213 12.260278 1.477604 0.000000 3.553010 2.857681 8.470878 9.808455 7.270360 11.028608 5.947361 12.321248 4.777414 13.544792 2.438308 1.336103 0.000000 5.033870 6.844459 1.097091 2.155030 2.159063 2.804768 2.752116 4.226074 4.158034 5.243565 6.316534 7.233310 8.529042 0.000000 5.023185 6.856536 1.097200 2.154272 2.154415 2.760806 2.734136 4.166989 4.161232 5.159732 6.315194 7.220405 8.520774 1.760988 0.000000 6.434739 7.681778 2.152157 1.097225 2.758464 2.154997 4.173915 2.720923 5.183100 4.133530 7.518940 8.717110 9.915137 3.055490 2.512659 0.000000 6.480778 7.725908 2.156723 1.096999 2.806243 2.158479 4.216689 2.766852 5.227084 4.182155 7.565056 8.764977 9.963245 2.485740 3.058139 1.760910 0.000000 4.055589 5.148794 2.158137 2.799371 1.096659 4.238288 2.161186 5.232865 2.745484 6.622215 5.027247 6.291104 7.434054 2.500332 3.059971 3.088683 2.599274 0.000000 4.062840 5.178901 2.160914 2.788298 1.096636 4.201302 2.159367 5.171839 2.768426 6.544701 5.043668 6.296358 7.443455 3.065224 2.508219 2.535256 3.139174 1.765138 0.000000 7.601505 9.322027 2.816280 2.160540 4.251103 1.096510 5.243632 2.163701 6.625537 2.767079 8.874923 9.825791 11.124495 2.616126 3.113937 3.061757 2.492189 4.458210 4.763395 0.000000 7.516036 9.251634 2.772635 2.158901 4.190253 1.096765 5.164322 2.159509 6.553498 2.740440 8.793432 9.733782 11.034052 3.115693 2.520529 2.517275 3.063278 4.742283 4.368679 1.764952 0.000000 2.620856 4.625311 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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 H 1S|2S|15 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13231 0.85930 0.94917 0.87878 1.00276 1.19943 1.25648 0.12517 0.37340 0.45277 1.13247 0.85921 0.97495 0.83543 1.29680 1.08081 1.02535 0.43904 0.20625 0.37413 1.17426 0.81420 0.72512 0.60411 0.86624 0.88441 0.92288 0.04386 0.14201 0.21090 1.17427 0.81419 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3.959143 1.546730 5.154499 0.000000 8.925144 10.348236 3.964712 2.582648 5.162972 1.545852 6.503908 0.000000 1.491658 2.758159 3.928530 5.125483 2.545160 6.472066 1.528397 7.708129 0.000000 10.160769 11.726731 5.156245 3.960560 6.503529 2.575631 7.730095 1.543968 9.032615 0.000000 1.400787 1.256716 6.289781 7.564391 4.987601 8.863887 3.733133 10.145254 2.453197 11.436389 0.000000 2.363426 2.456095 7.344960 8.724326 6.188870 9.920937 4.779449 11.282278 3.748410 12.493413 1.486316 0.000000 3.640315 2.949229 8.645033 9.986470 7.424660 11.225236 6.071605 12.558059 4.916745 13.800455 2.479014 1.357925 0.000000 5.115179 6.937805 1.109932 2.180032 2.180052 2.809511 2.799158 4.252113 4.218016 5.273048 6.440643 7.380411 8.700632 0.000000 5.117668 6.938841 1.109899 2.180089 2.179850 2.809350 2.800623 4.252672 4.219208 5.273637 6.442871 7.383693 8.703680 1.775864 0.000000 6.554698 7.780071 2.180557 1.110182 2.809292 2.179941 4.250282 2.811524 5.245213 4.250225 7.674707 8.899176 10.117753 3.095835 2.535992 0.000000 6.552773 7.779284 2.180498 1.110206 2.809560 2.179999 4.249315 2.810674 5.244344 4.249378 7.672898 8.896459 10.115159 2.535622 3.095830 1.775958 0.000000 4.138256 5.227597 2.178985 2.806710 1.109942 4.249009 2.185573 5.278605 2.777791 6.681417 5.152148 6.430855 7.598511 2.534814 3.094447 3.130160 2.578499 0.000000 4.139468 5.228084 2.178950 2.808278 1.109931 4.249798 2.185659 5.280594 2.778389 6.683024 5.153401 6.432694 7.600236 3.094573 2.533150 2.579929 3.133206 1.776561 0.000000 7.659392 9.381964 2.809888 2.181181 4.252080 1.110302 5.271427 2.179662 6.652835 2.801108 8.972552 9.948007 11.268978 2.581566 3.132739 3.096278 2.536912 4.443529 4.785355 0.000000 7.662038 9.383217 2.810864 2.181073 4.252447 1.110271 5.273184 2.179504 6.654241 2.801534 8.974964 9.951514 11.272316 3.134741 2.582481 2.535826 3.096240 4.784974 4.443111 1.775747 0.000000 2.647050 4.647268 2.814272 4.256950 2.186557 5.284109 1.107000 6.693698 2.161768 7.820209 3.975511 4.829270 6.144685 3.135218 2.584868 4.451265 4.791799 3.102044 2.542012 5.462225 5.167346 0.000000 2.646126 4.647844 2.813466 4.255194 2.186333 5.282543 1.107014 6.691284 2.161937 7.817878 3.974950 4.827770 6.143547 2.582380 3.136713 4.791095 4.447866 2.542075 3.101953 5.163942 5.463492 1.778947 0.000000 9.058828 10.345309 4.249807 2.808414 5.278291 2.178314 6.681439 1.109252 7.784634 2.182211 10.223332 11.412773 12.657513 4.442066 4.784291 3.132265 2.579539 5.158038 5.457478 2.533771 3.093343 7.042874 6.812394 0.000000 9.061425 10.347022 4.250719 2.808867 5.279089 2.178291 6.683163 1.109265 7.786321 2.182219 10.225888 11.416162 12.660860 4.784615 4.443834 2.580961 3.131615 5.455355 5.160889 3.093453 2.533036 6.817109 7.042223 1.774454 0.000000 2.119918 2.700749 4.273192 5.306486 2.834533 6.711663 2.200830 7.850825 1.106256 9.224276 2.708626 4.071416 5.108285 4.460589 4.804140 5.488263 5.190329 2.611872 3.162713 6.833853 7.063286 3.102308 2.538546 7.769850 7.972817 0.000000 2.120118 2.699740 4.274153 5.308692 2.835507 6.713461 2.200769 7.853673 1.106260 9.226875 2.708726 4.072102 5.108699 4.803893 4.461569 5.193526 5.490558 3.163440 2.613622 7.063617 6.835854 2.537519 3.102362 7.974757 7.774468 1.789191 0.000000 10.255299 11.915533 5.313539 4.282570 6.719724 2.842144 7.847555 2.197721 9.200133 1.106477 11.558941 12.554572 13.875235 5.195904 5.493151 4.813913 4.471543 6.840017 7.069376 2.614350 3.164019 7.981978 7.778275 2.547793 3.108262 9.348727 9.520336 0.000000 10.256776 11.916412 5.313466 4.282369 6.719719 2.841369 7.848213 2.197726 9.200876 1.106464 11.560455 12.556796 13.877468 5.492498 5.196441 4.472329 4.812986 7.067834 6.841067 3.161963 2.613960 7.781306 7.980673 3.108267 2.548444 9.518546 9.351546 1.785563 0.000000 11.091640 12.552730 6.097048 4.780951 7.359321 3.539446 8.662431 2.204689 9.903547 1.105531 12.333276 13.440306 14.730313 6.263355 6.263921 4.939350 4.938580 7.460672 7.462588 3.818124 3.817952 8.791466 8.788931 2.531121 2.530516 10.043866 10.046830 1.787381 1.787369 0.000000 2.470415 3.373263 7.155261 8.616775 6.180924 9.690625 4.672131 11.119952 3.961668 12.238670 2.202420 1.094918 2.153850 7.094304 7.098500 8.872546 8.869138 6.529756 6.532047 9.646292 9.650699 4.576882 4.574389 11.313480 11.317457 4.428293 4.429537 12.244484 12.247199 13.229778 0.000000 4.508224 4.043173 9.475617 10.867576 8.333444 12.046230 6.917536 13.421430 5.873356 14.614723 3.486638 2.144928 1.094804 9.472491 9.476107 11.034878 11.031772 8.548164 8.550214 12.044527 12.048497 6.908594 6.906981 13.551575 13.555417 6.107206 6.107932 14.653295 14.655965 15.572645 2.519426 0.000000 4.054745 2.668328 8.988612 10.236060 7.655749 11.559680 6.433564 12.818702 5.110609 14.129851 2.700666 2.132438 1.096403 9.119688 9.121965 10.295917 10.293978 7.734590 7.735864 11.662923 11.665470 6.607722 6.607308 12.861926 12.864708 5.161091 5.160967 14.252259 14.254043 15.013575 3.121152 1.879413 0.000000 4.8845390 0.1438038 0.1406836 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= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 34786 LenC2= 5705 LenP2D= 18420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.60D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.447519544053 -580.478106654474 -0.030587110421 -580.685361958119 -0.207255303645 -579.931152456857 0.754209501262 -580.745826880428 -0.814674423571 -580.818152671654 -0.072325791226 -580.820426385805 -0.002273714151 -580.820569219382 -0.000142833577 -580.820591612412 -0.000022393029 -580.820795024902 -0.000203412490 -580.820794763953 0.000000260949 -580.820795144508 -0.000000380555 -580.820795162418 -0.000000017910 -580.820795174956 -0.000000012538 -580.820795177082 -0.000000002126 -580.820795177094 -0.000000000012 -580.820795177102 -0.000000000008 -580.820795177 17 5.786817063588e+02 -2.831660238939e+03 9.328914430649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 2818572288 MDV= 2712824213 LenX= 2712824213 LenY= 2712794872 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46913352e-01 5.86286385e-01 1.04152993e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001384783 0.021791390 0.000208936 -0.000058227 -0.051106023 -0.000205217 0.002650335 -0.003520960 -0.000370622 -0.004140591 0.004068605 -0.000306972 0.000683771 0.005450789 0.001001868 -0.003432236 -0.009172172 -0.000525278 -0.005114331 0.000930058 0.000274975 0.000273756 0.005865725 0.000585027 0.030654380 -0.011844421 0.000044611 0.006405304 -0.001798448 -0.000083431 -0.019218514 0.046334916 -0.000155703 0.007203838 0.001221403 0.000180197 -0.020715325 0.001951697 -0.000249118 -0.000763201 0.005210394 0.006147194 -0.000150797 0.005718561 -0.005755029 0.000492260 -0.005413015 -0.006169424 0.000538821 -0.005676686 0.005882579 -0.000066122 -0.005948365 0.005701833 0.000551162 -0.005349391 -0.006085060 0.000962022 0.005259607 0.006188520 0.000176161 0.005651239 -0.005794416 0.000103252 0.003127779 -0.006154597 0.000212197 0.003048355 0.006285750 -0.001043012 -0.005836088 0.005473611 -0.002067537 -0.005352887 -0.005605469 -0.000758472 -0.006933343 0.003843830 -0.000696291 -0.007016089 -0.004029808 0.001380643 0.004785076 0.005432337 0.000587927 0.005010333 -0.005234922 0.008039637 -0.002060647 -0.000512001 0.005745061 0.005418847 0.000091675 -0.006813888 0.004042799 -0.000072205 -0.000237203 -0.007859036 -0.000033673 0.051106023 0.009379382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.830594585097 -580.831270677634 -0.000676092537 -580.831241172534 0.000029505100 -580.831278937758 -0.000037765224 -580.831279684184 -0.000000746426 -580.831516772087 -0.000237087902 -580.831516821554 -0.000000049468 -580.831516850306 -0.000000028752 -580.831516855497 -0.000000005190 -580.831516866939 -0.000000011443 -580.831516867238 -0.000000000299 -580.831516867242 -0.000000000005 -580.831516867248 -0.000000000005 -580.831516867 13 5.777934114041e+02 -2.807173998593e+03 9.212764740766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 2818572288 MDV= 2712824213 LenX= 2712824213 LenY= 2712794872 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.802880 -18.755506 -10.025277 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57.406540 57.414218 57.389457 57.412165 57.411578 57.405669 57.394495 57.391307 57.384734 57.375737 57.371824 105.850195 105.840904 5.777934114041D+02 PT801.500S 2017-04-22T19:44:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.229564 -0.224430 -0.387995 -0.383838 -0.388778 -0.365136 -0.405067 -0.366967 -0.306357 -0.703091 0.245656 -0.240099 -0.489200 0.201227 0.197334 0.193343 0.199079 0.199991 0.200960 0.196916 0.192752 0.216385 0.216045 0.201922 0.200881 0.224561 0.224339 0.212119 0.211744 0.217823 0.257304 0.226728 0.253414 0.00000 -9.92091 -9.89811 -9.89625 -9.89059 -9.88757 -9.88750 -9.88585 -9.87876 -1.00152 -0.92460 -0.73777 -0.72496 -0.71118 -0.67978 -0.63908 -0.59792 -0.56254 -0.53228 -0.51927 -0.51046 -0.48872 -0.46070 -0.44218 -0.42181 -0.40807 -0.39902 -0.38896 -0.38011 -0.37418 -0.37142 -0.35611 -0.34911 -0.34038 -0.32509 -0.31932 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22.61253 22.64231 22.66113 22.66686 22.67804 22.68740 41.51151 41.55159 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 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 -18.80288 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0.06757 0.08087 -0.00007 -0.09673 0.10218 0.01743 0.00400 0.57595 -0.01734 0.00009 -0.00113 -0.00015 -0.45891 0.00386 0.02925 -2.10692 -1.59007 0.45660 0.53445 -0.50270 0.00277 0.91359 -2.40615 -0.09293 -0.08445 0.32724 0.42824 -0.07137 0.02078 -0.03151 0.01339 -0.00779 -0.00482 0.00266 0.05715 -0.05049 0.01068 -0.00518 0.04757 -0.01686 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 H 1S 2S 15 H 1S 2S 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 H 1S|2S|15 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85924 0.95233 0.90363 0.98012 1.17936 1.24976 0.16185 0.38941 0.46450 1.13254 0.85916 0.97701 0.85320 1.30022 1.05155 1.02239 0.45438 0.21587 0.38471 1.17431 0.81422 0.72382 0.61926 0.85705 0.87789 0.91678 0.04578 0.14080 0.20690 1.17431 0.81422 0.72378 0.61860 0.85896 0.87783 0.91499 0.04624 0.14255 0.19991 1.17430 0.81424 0.72274 0.62188 0.85495 0.88004 0.91856 0.05636 0.14005 0.19469 1.17432 0.81424 0.72493 0.61180 0.85827 0.87693 0.91427 0.03955 0.13910 0.19904 1.17427 0.81421 0.72438 0.61706 0.85298 0.88393 0.93243 0.05202 0.13041 0.21065 1.17431 0.81428 0.72448 0.60717 0.85267 0.87952 0.91673 0.04794 0.14135 0.19814 1.17444 0.81413 0.74755 0.62351 0.75285 0.84862 0.97464 0.02783 0.09699 0.22998 1.17426 0.81436 0.72498 0.68427 0.88416 0.89868 0.91600 0.16893 0.19739 0.23265 1.17464 0.81405 0.81039 0.21965 0.83441 0.87908 0.73263 0.06149 0.05339 0.16657 1.17444 0.81413 0.76447 0.48042 0.91575 0.92440 0.76232 0.00353 0.12377 0.24766 1.17451 0.81424 0.76627 0.59389 0.93891 0.96216 0.68459 0.10509 0.20022 0.23654 0.51359 0.29220 0.51361 0.29210 0.51353 0.29607 0.51351 0.29616 0.51332 0.29176 0.51333 0.29164 0.51349 0.29827 0.51350 0.29819 0.51217 0.27475 0.51216 0.27481 0.51415 0.29057 0.51415 0.29057 0.51255 0.25924 0.51254 0.25919 0.51093 0.27926 0.51094 0.27926 0.51138 0.27278 0.51070 0.23756 0.51195 0.26026 0.50686 0.24609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.272633 -0.251036 -0.376796 -0.371397 -0.377833 -0.352454 -0.392363 -0.356583 -0.290523 -0.695669 0.253684 -0.210874 -0.476428 0.194205 0.194290 0.190400 0.190324 0.194921 0.195036 0.188243 0.188307 0.213082 0.213036 0.195284 0.195283 0.228211 0.228275 0.209801 0.209798 0.215837 0.251738 0.227788 0.247046 0.00000 4.07397698e-01 6.02622525e-01 9.36899595e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0355 1.5317 0.0238 1.8490 -76.9945 -84.5100 -81.0724 -10.4097 -0.1982 -0.0216 3.8645 -3.6510 -0.2134 -10.4097 -0.1982 -0.0216 -160.8697 6.1123 -0.1711 -13.4009 49.7446 1.2285 -10.4830 -3.2304 0.2273 -0.1893 -8885.4533 -348.7828 -135.1043 -319.9461 2.6040 -37.0481 -1.8797 12.0793 -1.5977 -1693.7881 -1674.4480 -74.1630 0.7356 2.4791 17.7859 0 -580.8315169 3.707E-9 1.253E-4 2.8731344,-2.7144517,-0.1586827,-7.7393593,-0.147355,-0.0160737 C01 [X(C11H20O2)] 0.4073977 0.6026225 0.009369 @ -0.000535483 0.000240497 0.000040390 -0.000002963 0.000523847 0.000044820 -0.000039023 0.000014683 -0.000003530 0.000019605 -0.000013254 0.000006652 0.000038726 -0.000082529 0.000001996 -0.000008914 0.000067672 0.000001207 -0.000061583 -0.000049069 0.000000841 -0.000029133 -0.000071401 -0.000001410 0.000368537 -0.000387733 -0.000008396 0.000000932 0.000025527 0.000006752 0.000346099 -0.000654221 -0.000097650 -0.000006925 0.000147462 0.000025532 -0.000001447 -0.000061588 0.000001262 -0.000008077 0.000003019 0.000011673 0.000010026 0.000013678 -0.000023995 -0.000002320 -0.000020723 -0.000022108 -0.000000684 0.000007249 0.000019947 -0.000001026 0.000017405 0.000007884 0.000003291 -0.000010664 0.000002006 0.000005268 -0.000017349 0.000004521 0.000001841 -0.000003242 -0.000013511 0.000012100 0.000040551 -0.000015427 -0.000017707 0.000039097 0.000012863 0.000007936 0.000013966 0.000017479 -0.000001273 0.000003032 -0.000009379 0.000009573 0.000060825 0.000031505 -0.000010363 0.000061864 -0.000025702 0.000016619 0.000007739 0.000010915 0.000011491 0.000003614 -0.000021187 0.000039079 -0.000007301 0.000000864 -0.000069110 0.000049572 -0.000003791 -0.000038644 0.000032335 -0.000006924 -0.000056449 0.000005441 0.000003903 164.11649999999997 AuxInfo=1/0/N:10,13,8,12,6,4,3,5,7,9,11,2,1/CRV:2.3,4.3,11.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000017258 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:10,13,8,12,6,4,3,5,7,9,11,2,1/CRV:2.3,4.3,11.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8883.inp" -scrdir="/scratch/" chk=000017258-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 000017258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000654 0.000125 0.014915 0.004704 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.527392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.2726098881 170 392 170 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,13,8,12,6,4,3,5,7,9,11,2,1/CRV:2.3,4.3,11.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338948 0.000000 5.004896 6.674311 0.000000 6.362262 7.779206 1.545195 0.000000 3.827954 5.226171 1.545301 2.580324 0.000000 7.585325 9.187599 2.580624 1.545324 3.963085 0.000000 2.431293 4.253858 2.573889 3.959143 1.546730 5.154499 0.000000 8.925144 10.348235 3.964712 2.582648 5.162972 1.545852 6.503908 0.000000 1.491657 2.758158 3.928530 5.125483 2.545160 6.472066 1.528398 7.708130 0.000000 10.160769 11.726730 5.156245 3.960559 6.503528 2.575631 7.730095 1.543967 9.032615 0.000000 1.400787 1.256716 6.289780 7.564391 4.987601 8.863886 3.733133 10.145254 2.453196 11.436389 0.000000 2.363426 2.456095 7.344960 8.724326 6.188870 9.920937 4.779449 11.282278 3.748409 12.493413 1.486316 0.000000 3.640315 2.949230 8.645033 9.986470 7.424660 11.225235 6.071605 12.558059 4.916745 13.800455 2.479015 1.357924 0.000000 5.115179 6.937805 1.109932 2.180032 2.180052 2.809511 2.799158 4.252113 4.218017 5.273048 6.440642 7.380411 8.700632 0.000000 5.117668 6.938841 1.109899 2.180090 2.179850 2.809350 2.800623 4.252672 4.219209 5.273637 6.442870 7.383693 8.703680 1.775865 0.000000 6.554698 7.780070 2.180557 1.110183 2.809292 2.179941 4.250282 2.811524 5.245214 4.250225 7.674706 8.899176 10.117753 3.095835 2.535993 0.000000 6.552773 7.779284 2.180498 1.110205 2.809560 2.179998 4.249315 2.810674 5.244345 4.249378 7.672898 8.896459 10.115159 2.535622 3.095831 1.775958 0.000000 4.138256 5.227597 2.178985 2.806710 1.109942 4.249008 2.185572 5.278605 2.777791 6.681417 5.152147 6.430855 7.598511 2.534813 3.094447 3.130160 2.578500 0.000000 4.139469 5.228084 2.178950 2.808278 1.109932 4.249798 2.185660 5.280594 2.778390 6.683023 5.153401 6.432694 7.600236 3.094573 2.533151 2.579929 3.133206 1.776562 0.000000 7.659392 9.381964 2.809888 2.181181 4.252080 1.110302 5.271427 2.179662 6.652836 2.801108 8.972552 9.948007 11.268977 2.581566 3.132740 3.096279 2.536912 4.443529 4.785355 0.000000 7.662037 9.383217 2.810864 2.181073 4.252447 1.110271 5.273184 2.179504 6.654242 2.801534 8.974964 9.951514 11.272316 3.134741 2.582481 2.535827 3.096239 4.784974 4.443111 1.775747 0.000000 2.647050 4.647268 2.814272 4.256950 2.186557 5.284109 1.107000 6.693698 2.161769 7.820209 3.975511 4.829271 6.144685 3.135218 2.584868 4.451265 4.791799 3.102043 2.542012 5.462225 5.167346 0.000000 2.646126 4.647844 2.813466 4.255194 2.186334 5.282543 1.107014 6.691285 2.161937 7.817878 3.974950 4.827770 6.143547 2.582380 3.136714 4.791096 4.447866 2.542075 3.101954 5.163942 5.463492 1.778948 0.000000 9.058828 10.345309 4.249807 2.808414 5.278290 2.178314 6.681439 1.109252 7.784634 2.182211 10.223331 11.412773 12.657513 4.442066 4.784292 3.132265 2.579539 5.158038 5.457478 2.533771 3.093343 7.042873 6.812394 0.000000 9.061424 10.347022 4.250718 2.808867 5.279088 2.178291 6.683163 1.109265 7.786321 2.182220 10.225887 11.416162 12.660859 4.784615 4.443834 2.580961 3.131614 5.455354 5.160888 3.093454 2.533036 6.817108 7.042223 1.774454 0.000000 2.119918 2.700749 4.273192 5.306485 2.834534 6.711662 2.200830 7.850825 1.106256 9.224275 2.708626 4.071417 5.108286 4.460588 4.804140 5.488263 5.190329 2.611872 3.162713 6.833852 7.063286 3.102308 2.538546 7.769850 7.972816 0.000000 2.120117 2.699740 4.274152 5.308692 2.835507 6.713460 2.200769 7.853673 1.106260 9.226874 2.708726 4.072102 5.108699 4.803892 4.461569 5.193526 5.490558 3.163440 2.613622 7.063616 6.835854 2.537519 3.102362 7.974757 7.774467 1.789191 0.000000 10.255298 11.915532 5.313539 4.282569 6.719723 2.842144 7.847554 2.197721 9.200133 1.106477 11.558940 12.554571 13.875235 5.195903 5.493151 4.813913 4.471542 6.840017 7.069375 2.614349 3.164019 7.981977 7.778274 2.547792 3.108262 9.348726 9.520335 0.000000 10.256776 11.916412 5.313467 4.282369 6.719719 2.841369 7.848213 2.197725 9.200877 1.106464 11.560455 12.556797 13.877468 5.492498 5.196441 4.472329 4.812986 7.067834 6.841067 3.161963 2.613961 7.781306 7.980674 3.108267 2.548444 9.518546 9.351546 1.785563 0.000000 11.091639 12.552729 6.097048 4.780951 7.359321 3.539446 8.662430 2.204688 9.903547 1.105531 12.333275 13.440305 14.730312 6.263355 6.263920 4.939349 4.938580 7.460672 7.462587 3.818124 3.817952 8.791465 8.788931 2.531120 2.530516 10.043865 10.046830 1.787382 1.787369 0.000000 2.470415 3.373264 7.155260 8.616775 6.180924 9.690625 4.672131 11.119952 3.961667 12.238670 2.202421 1.094918 2.153849 7.094304 7.098500 8.872546 8.869138 6.529756 6.532047 9.646292 9.650699 4.576883 4.574389 11.313480 11.317456 4.428293 4.429537 12.244483 12.247199 13.229777 0.000000 4.508225 4.043174 9.475617 10.867576 8.333444 12.046230 6.917537 13.421430 5.873356 14.614723 3.486639 2.144928 1.094804 9.472491 9.476107 11.034879 11.031772 8.548165 8.550214 12.044527 12.048498 6.908594 6.906981 13.551576 13.555417 6.107207 6.107932 14.653295 14.655965 15.572645 2.519426 0.000000 4.054745 2.668328 8.988611 10.236060 7.655749 11.559679 6.433563 12.818702 5.110608 14.129850 2.700665 2.132437 1.096404 9.119688 9.121965 10.295917 10.293978 7.734589 7.735864 11.662922 11.665470 6.607722 6.607307 12.861926 12.864707 5.161091 5.160967 14.252258 14.254043 15.013574 3.121152 1.879414 0.000000 C11H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,13,8,12,6,4,3,5,7,9,11,2,1/CRV:2.3,4.3,11.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.8845387 0.1438039 0.1406836 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= 34786 LenC2= 5705 LenP2D= 18420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.60D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.477650897877 -580.464054955831 0.013595942046 -580.665847519302 -0.201792563471 -580.073326422442 0.592521096859 -580.785532482329 -0.712206059887 -580.826575943324 -0.041043460995 -580.831032982757 -0.004457039433 -580.831243298161 -0.000210315403 -580.831272064934 -0.000028766773 -580.831274841862 -0.000002776928 -580.831518317914 -0.000243476052 -580.831518366170 -0.000000048256 -580.831518358148 0.000000008022 -580.831518398863 -0.000000040715 -580.831518405516 -0.000000006653 -580.831518405910 -0.000000000394 -580.831518405919 -0.000000000009 -580.831518405921 -0.000000000002 -580.831518406 18 5.777934059382e+02 -2.807174011804e+03 9.212764775714e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150114. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 2.09D+02 1.04D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 7.71D+01 2.99D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 2.09D-01 8.65D-02. 97 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 9.44D-05 1.38D-03. 44 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 7.79D-09 9.85D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 3.31D-13 5.79D-08. 2 vectors produced by pass 6 Test12= 6.07D-15 1.00D-09 XBig12= 1.29D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.435 1.203 110.758 0.040 0.002 87.796 250.958 -7.922 202.603 0.097 0.017 148.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164.800S 2017-04-22T19:49:47.000+02:00 -18.80288 -18.75551 -10.02528 -9.95089 -9.92561 -9.92091 -9.89811 -9.89625 -9.89059 -9.88757 -9.88750 -9.88585 -9.87876 -1.00152 -0.92460 -0.73777 -0.72496 -0.71118 -0.67978 -0.63908 -0.59792 -0.56254 -0.53228 -0.51927 -0.51046 -0.48872 -0.46070 -0.44218 -0.42181 -0.40807 -0.39902 -0.38896 -0.38011 -0.37418 -0.37142 -0.35611 -0.34911 -0.34038 -0.32509 -0.31932 -0.31851 -0.29932 -0.29348 -0.29298 -0.27986 -0.27971 -0.27291 -0.26522 -0.25477 -0.25269 -0.22569 -0.09034 0.02389 0.05448 0.08168 0.08488 0.09024 0.10021 0.11160 0.11687 0.12367 0.12728 0.13691 0.14010 0.14988 0.15476 0.16114 0.16464 0.16759 0.17830 0.17861 0.18756 0.19300 0.19409 0.19941 0.20787 0.21354 0.21724 0.22330 0.23094 0.23534 0.24036 0.24333 0.25515 0.26355 0.26540 0.27719 0.27926 0.29157 0.30238 0.30614 0.30789 0.31707 0.32055 0.32980 0.34177 0.35197 0.36659 0.36732 0.36983 0.37894 0.39477 0.41196 0.42526 0.43249 0.44775 0.46016 0.47758 0.48399 0.49093 0.49561 0.49650 0.51896 0.53247 0.54213 0.56627 0.57387 0.63584 0.70929 0.71813 0.75182 0.78852 0.81861 0.83102 0.84431 0.85043 0.88566 0.90300 0.92131 0.94674 0.96440 0.97493 0.97838 0.99740 1.00921 1.01485 1.04516 1.04995 1.08475 1.09262 1.10452 1.11239 1.14091 1.16050 1.16265 1.16555 1.17129 1.17301 1.18830 1.22564 1.24843 1.31184 1.33813 1.41386 1.52636 1.65344 1.75565 22.30971 22.47827 22.49782 22.53531 22.57710 22.61253 22.64231 22.66113 22.66686 22.67804 22.68740 41.51151 41.55159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.272632 -0.251036 -0.376797 -0.371398 -0.377835 -0.352454 -0.392366 -0.356584 -0.290520 -0.695668 0.253683 -0.210875 -0.476428 0.194207 0.194289 0.190402 0.190323 0.194921 0.195038 0.188244 0.188306 0.213082 0.213038 0.195284 0.195284 0.228212 0.228273 0.209801 0.209798 0.215837 0.251739 0.227788 0.247046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.272632 -0.251036 0.011699 0.009327 0.012123 0.024096 0.033754 0.033984 0.165964 -0.060232 0.253683 0.040864 -0.001594 0.00000 4.07387045e-01 -6.02702150e-01 -4.74424882e-04 1.91435265e+02 1.20338955e+00 1.10757770e+02 3.99287401e-02 1.87177360e-03 8.77963111e+01 -3.9211 -0.0005 0.0003 0.0009 6.7102 22.5155 24.1260 35.5476 51.1973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3277 35.5465 49.0224 53.4075 88.9229 96.0117 98.1368 117.3652 142.3098 150.5211 177.0641 180.1711 208.3393 224.9615 261.7889 319.2328 353.8579 424.0041 474.5564 508.1646 515.1089 649.8050 724.2867 731.6208 753.5484 780.0214 795.0131 841.4618 860.7705 887.8934 934.9463 939.6755 993.6414 995.2772 1007.2319 1012.5296 1023.4918 1047.7653 1062.4095 1078.3908 1080.6121 1087.9846 1125.8439 1134.7642 1151.0336 1188.9374 1222.0424 1223.9777 1259.2047 1264.4972 1278.7293 1285.2029 1288.2178 1296.9146 1299.2541 1304.0831 1337.1598 1354.8293 1358.0116 1372.5955 1389.1255 1410.8336 1463.2170 1464.2501 1468.2573 1469.9517 1475.5219 1476.2925 1481.6374 1488.0118 1491.5179 1620.1254 1642.5389 2952.6283 2954.5784 2957.8296 2964.9319 2970.3908 2972.7890 2987.2350 2990.7187 2995.3466 2999.2724 3007.6069 3023.8983 3038.1193 3046.4660 3069.2094 3072.0095 3073.6100 3103.7467 3157.7227 3219.7914 4.3978 4.0892 2.5694 2.6716 1.7180 3.9935 2.9522 2.0017 2.0409 2.0152 4.2220 4.3770 2.6859 1.1377 3.4451 3.9434 3.7250 3.2480 3.1809 1.7650 4.0408 3.8228 1.0617 1.0796 1.1068 3.2082 1.1824 4.6720 1.2088 1.9184 6.6627 1.1988 1.4032 4.5482 1.0777 1.1148 3.6401 3.0633 1.6313 2.4491 2.2837 2.3427 2.9889 4.1474 1.4451 1.6590 1.2833 1.3837 1.2469 1.2926 1.1098 1.0578 1.4214 1.1192 1.0937 1.3391 1.4061 1.5948 1.6171 1.5392 1.2173 1.2300 1.0715 1.0737 1.0692 1.0781 1.0752 1.0423 1.0806 1.0897 1.0978 11.3025 4.5782 1.0588 1.0587 1.0592 1.0592 1.0587 1.0365 1.0967 1.0597 1.0991 1.0566 1.1020 1.1040 1.1042 1.1048 1.1007 1.0993 1.1074 1.0598 1.0957 1.1157 0.0013 0.0030 0.0036 0.0045 0.0080 0.0217 0.0168 0.0162 0.0244 0.0269 0.0780 0.0837 0.0687 0.0339 0.1391 0.2368 0.2748 0.3440 0.4221 0.2685 0.6317 0.9510 0.3281 0.3405 0.3703 1.1501 0.4403 1.9490 0.5277 0.8911 3.4314 0.6237 0.8162 2.6545 0.6442 0.6734 2.2466 1.9814 1.0848 1.6781 1.5712 1.6338 2.2321 3.1466 1.1280 1.3817 1.1291 1.2214 1.1648 1.2177 1.0692 1.0294 1.3897 1.1091 1.0878 1.3417 1.4813 1.7247 1.7571 1.7085 1.3840 1.4424 1.3516 1.3563 1.3580 1.3725 1.3792 1.3384 1.3976 1.4216 1.4389 17.4792 7.2773 5.4383 5.4454 5.4596 5.4859 5.5038 5.3970 5.7662 5.5848 5.8098 5.6001 5.8734 5.9475 6.0048 6.0411 6.1091 6.1122 6.1639 6.0153 6.4372 6.8151 0.1493 0.2129 0.4134 0.8117 1.2396 0.8450 0.7060 1.1458 0.0006 0.0000 0.8077 2.5232 5.3259 0.0073 1.3246 10.5901 2.8692 3.1919 1.6311 0.0479 1.1454 2.2499 14.2604 0.2654 5.3670 22.6268 1.2791 11.6351 0.3597 3.3337 39.7187 0.9600 39.9587 2.7751 46.4095 0.5710 4.8260 0.7235 16.0009 0.4641 11.8019 58.5575 2.1257 450.6049 1.2239 0.0017 8.2421 0.1018 0.0329 0.1897 0.4571 0.5216 40.5414 0.0942 0.0976 1.9687 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