Gaussian 09 GINC-KIMIK2032 CBGUSER 000269945 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.09329999999994 0 1 AuxInfo=1/0/N:8,9,6,7,11,12,10,13,14,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(11,13)(12,14)/CRV:7.3,8.3,9.3,10.1,12.1,14.1/rA:28O1OOO1O1CCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s9;s2s4s11;s3s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15162.inp" -scrdir="/scratch/" chk=000269945.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 000269945 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 13 27 14 28 13 14 8 10 15 16 9 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 1.2079 1.3793 0.9942 1.3793 0.9942 1.2067 1.2067 1.531 1.518 1.1073 1.1115 1.531 1.518 1.1073 1.1115 1.5318 1.113 1.1116 1.5318 1.113 1.1116 1.4995 1.1131 1.1128 1.4995 1.1131 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 8 8 8 10 10 15 9 9 9 10 10 17 6 6 6 11 11 19 7 7 7 12 12 21 1 1 6 8 8 8 13 13 23 9 9 9 14 14 25 2 2 4 3 3 5 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 27 28 10 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 6 7 7 13 23 24 23 24 24 14 25 26 25 26 26 4 11 11 5 12 12 112.8905 112.8916 111.4098 110.2951 110.3198 111.0202 108.0572 105.5541 111.4091 110.2958 110.3189 111.0208 108.0573 105.5544 111.3489 109.6851 110.0959 110.3277 110.1314 105.0691 111.3487 109.6851 110.0966 110.3284 110.1318 105.0674 122.6416 122.6414 114.717 110.8381 110.9277 110.9354 110.2349 108.323 105.4194 110.839 110.9285 110.9359 110.2359 108.3222 105.4169 119.7027 109.414 130.8732 119.7029 109.414 130.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 10 10 10 15 15 15 16 16 16 8 8 15 15 16 16 10 10 10 17 17 17 18 18 18 9 9 17 17 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 23 23 24 24 9 9 25 25 26 26 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 11 5 12 11 19 20 11 19 20 11 19 20 1 7 1 7 1 7 12 21 22 12 21 22 12 21 22 1 6 1 6 1 6 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 2 4 2 4 2 4 3 5 3 5 3 5 -0.3505 -179.3156 -0.3479 -179.3125 -169.372 -46.9624 68.1827 66.8629 -170.7275 -55.5823 -49.3568 73.0529 -171.802 21.5059 -158.4941 144.8589 -35.1411 -99.8367 80.1633 -169.4121 -47.0017 68.1418 66.8221 -170.7675 -55.624 -49.3978 73.0126 -171.8439 21.5129 -158.4871 144.8667 -35.1333 -99.8282 80.1718 -170.4636 66.732 -50.0813 67.4979 -55.3065 -172.1197 -48.0389 -170.8433 72.3435 -170.4677 66.7256 -50.0854 67.4935 -55.3133 -172.1242 -48.0419 -170.8487 72.3404 -143.0792 38.1095 -19.8743 161.3144 94.9969 -83.8144 -143.0847 38.1046 -19.8775 161.3118 94.9908 -83.8198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5259 LenP2D= 17378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.81D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00205 0.00330 0.00346 0.00356 0.00366 0.00528 0.00772 0.01663 0.01963 0.01996 0.03510 0.03574 0.03596 0.03686 0.03765 0.03932 0.04416 0.04585 0.04801 0.04820 0.05185 0.05242 0.05255 0.05266 0.08133 0.08177 0.09296 0.09653 0.09675 0.09708 0.12092 0.12147 0.12950 0.13145 0.13241 0.13321 0.15469 0.16002 0.20900 0.21847 0.21923 0.21942 0.22091 0.22190 0.22905 0.24998 0.25002 0.25009 0.25109 0.27281 0.28963 0.29262 0.29331 0.29482 0.30566 0.31650 0.32216 0.32277 0.32283 0.32293 0.32305 0.32332 0.32422 0.32429 0.32433 0.32450 0.32505 0.32895 0.32924 0.33391 0.46503 0.48705 0.48729 0.49234 0.78853 1.01547 1.01742 RFO step: Lambda=-3.86743613D-08. 1 2 3 0.00148865 0.00000157 0.00000000 0.00000100 0.00000012 0.00000012 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 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 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 2.37788 2.65706 1.88230 2.65704 1.88230 2.36082 2.36083 2.91010 2.89726 2.09670 2.10321 2.91017 2.89739 2.09663 2.10322 2.91136 2.08651 2.08774 2.91135 2.08653 2.08776 2.86711 2.08997 2.09721 2.86712 2.08997 2.09720 1.90326 1.90326 1.98815 1.94500 1.92484 1.90153 1.85845 1.83795 1.98801 1.94509 1.92465 1.90180 1.85825 1.83812 1.94571 1.90811 1.92123 1.92585 1.91538 1.84494 1.94586 1.90798 1.92123 1.92585 1.91528 1.84502 2.12866 2.12859 2.02594 1.97034 1.95056 1.93444 1.89006 1.86572 1.84650 1.97029 1.95052 1.93450 1.89009 1.86572 1.84651 2.12621 1.93520 2.22163 2.12622 1.93522 2.22160 0.01051 -3.11363 0.01076 -3.11384 -3.01121 -0.87718 1.14215 1.11190 -3.03725 -1.01792 -0.92287 1.21116 -3.05269 0.31277 -2.82889 2.49617 -0.64549 -1.81271 1.32882 -3.00914 -0.87511 1.14425 1.11364 -3.03551 -1.01615 -0.92129 1.21275 -3.05108 0.31744 -2.82409 2.50107 -0.64046 -1.80757 1.33408 -3.03070 1.11673 -0.93828 1.12870 -1.00706 -3.06207 -0.89751 -3.03326 1.19491 -3.03022 1.11725 -0.93779 1.12926 -1.00646 -3.06150 -0.89699 -3.03271 1.19543 -2.88326 0.27696 -0.71397 2.44625 1.26842 -1.85454 -2.88311 0.27663 -0.71388 2.44586 1.26853 -1.85491 0.00002 -0.00006 -0.00001 -0.00006 -0.00001 0.00004 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00013 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00011 -0.00001 0.00003 0.00001 -0.00011 -0.00002 0.00003 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00012 0.00003 -0.00002 -0.00012 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00016 -0.00006 -0.00004 0.00001 0.00001 -0.00008 0.00014 -0.00005 -0.00004 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00007 -0.00007 0.00014 -0.00003 -0.00008 -0.00001 0.00008 0.00010 -0.00004 -0.00003 -0.00008 -0.00002 0.00006 0.00011 -0.00004 -0.00007 0.00004 0.00002 -0.00007 0.00004 0.00002 0.00006 -0.00008 -0.00011 0.00013 0.00011 0.00012 0.00015 -0.00011 -0.00010 -0.00008 -0.00002 -0.00001 0.00002 0.00092 0.00113 0.00107 0.00127 0.00106 0.00127 0.00002 0.00003 0.00006 -0.00019 -0.00018 -0.00015 -0.00009 -0.00008 -0.00006 0.00112 0.00092 0.00126 0.00105 0.00125 0.00104 -0.00018 -0.00020 -0.00009 -0.00022 -0.00023 -0.00012 -0.00021 -0.00023 -0.00012 -0.00025 -0.00025 -0.00014 -0.00028 -0.00028 -0.00018 -0.00028 -0.00028 -0.00017 -0.00051 -0.00066 -0.00058 -0.00073 -0.00054 -0.00069 -0.00068 -0.00042 -0.00075 -0.00049 -0.00071 -0.00045 0.00005 -0.00003 -0.00001 -0.00003 -0.00002 0.00007 0.00007 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00007 -0.00001 0.00002 -0.00008 -0.00001 0.00002 0.00009 -0.00002 0.00004 0.00009 -0.00002 0.00004 0.00011 0.00010 0.00000 0.00000 -0.00004 0.00008 -0.00012 0.00007 0.00000 0.00000 -0.00004 0.00007 -0.00010 0.00007 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00002 0.00004 0.00010 0.00000 0.00000 0.00001 -0.00012 0.00001 0.00010 0.00001 -0.00002 0.00002 -0.00012 0.00001 0.00009 0.00004 -0.00013 0.00010 0.00003 -0.00012 0.00014 -0.00032 0.00009 -0.00029 0.00000 -0.00003 0.00001 -0.00012 -0.00015 -0.00010 -0.00018 -0.00021 -0.00017 0.00053 0.00094 0.00060 0.00100 0.00066 0.00107 -0.00009 -0.00013 -0.00008 -0.00018 -0.00023 -0.00018 -0.00024 -0.00028 -0.00023 0.00083 0.00043 0.00089 0.00048 0.00095 0.00055 0.00027 0.00018 0.00018 0.00033 0.00024 0.00024 0.00027 0.00018 0.00017 0.00025 0.00015 0.00015 0.00031 0.00021 0.00021 0.00025 0.00014 0.00014 0.00098 0.00048 0.00105 0.00055 0.00100 0.00050 0.00101 0.00061 0.00110 0.00070 0.00106 0.00065 0.00007 -0.00016 -0.00002 -0.00016 -0.00002 0.00007 0.00007 0.00004 -0.00010 -0.00003 0.00004 0.00004 -0.00010 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 0.00011 0.00011 0.00002 0.00001 -0.00012 0.00024 -0.00018 0.00003 0.00001 0.00001 -0.00012 0.00022 -0.00015 0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00009 -0.00009 0.00018 0.00007 -0.00008 -0.00002 0.00008 -0.00002 -0.00003 0.00006 -0.00007 -0.00003 0.00008 -0.00001 -0.00003 0.00003 0.00008 -0.00010 0.00003 0.00008 -0.00010 0.00020 -0.00041 -0.00002 -0.00016 0.00011 0.00009 0.00015 -0.00023 -0.00025 -0.00018 -0.00020 -0.00022 -0.00015 0.00145 0.00207 0.00166 0.00228 0.00172 0.00233 -0.00007 -0.00010 -0.00002 -0.00037 -0.00040 -0.00033 -0.00034 -0.00036 -0.00029 0.00196 0.00134 0.00215 0.00153 0.00221 0.00159 0.00008 -0.00002 0.00009 0.00011 0.00001 0.00012 0.00005 -0.00005 0.00006 0.00000 -0.00010 0.00001 0.00003 -0.00007 0.00003 -0.00003 -0.00014 -0.00003 0.00047 -0.00018 0.00048 -0.00018 0.00046 -0.00019 0.00034 0.00019 0.00035 0.00020 0.00035 0.00020 2.37795 2.65690 1.88228 2.65688 1.88228 2.36089 2.36090 2.91014 2.89716 2.09667 2.10325 2.91020 2.89729 2.09661 2.10326 2.91137 2.08650 2.08775 2.91134 2.08652 2.08777 2.86708 2.08998 2.09723 2.86708 2.08998 2.09722 1.90338 1.90337 1.98817 1.94500 1.92472 1.90176 1.85827 1.83798 1.98803 1.94509 1.92452 1.90202 1.85810 1.83815 1.94568 1.90811 1.92124 1.92586 1.91536 1.84499 1.94581 1.90799 1.92124 1.92585 1.91527 1.84508 2.12857 2.12850 2.02612 1.97041 1.95049 1.93442 1.89014 1.86569 1.84647 1.97035 1.95045 1.93447 1.89017 1.86570 1.84648 2.12624 1.93528 2.22152 2.12625 1.93530 2.22150 0.01072 -3.11404 0.01074 -3.11400 -3.01110 -0.87709 1.14231 1.11167 -3.03750 -1.01810 -0.92307 1.21094 -3.05284 0.31422 -2.82682 2.49783 -0.64321 -1.81099 1.33115 -3.00921 -0.87521 1.14423 1.11327 -3.03591 -1.01648 -0.92162 1.21238 -3.05137 0.31940 -2.82274 2.50322 -0.63893 -1.80537 1.33567 -3.03062 1.11671 -0.93820 1.12881 -1.00704 -3.06195 -0.89745 -3.03331 1.19497 -3.03021 1.11715 -0.93778 1.12929 -1.00653 -3.06147 -0.89702 -3.03285 1.19540 -2.88280 0.27677 -0.71350 2.44608 1.26888 -1.85473 -2.88277 0.27682 -0.71353 2.44606 1.26888 -1.85471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.005245 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.948587e-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 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 13 27 14 28 13 14 8 10 15 16 9 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 1.2583 1.4061 0.9961 1.406 0.9961 1.2493 1.2493 1.54 1.5332 1.1095 1.113 1.54 1.5332 1.1095 1.113 1.5406 1.1041 1.1048 1.5406 1.1041 1.1048 1.5172 1.106 1.1098 1.5172 1.106 1.1098 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 8 8 8 10 10 15 9 9 9 10 10 17 6 6 6 11 11 19 7 7 7 12 12 21 1 1 6 8 8 8 13 13 23 9 9 9 14 14 25 2 2 4 3 3 5 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 27 28 10 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 6 7 7 13 23 24 23 24 24 14 25 26 25 26 26 4 11 11 5 12 12 109.0489 109.049 113.9128 111.44 110.2849 108.9494 106.4811 105.3067 113.9047 111.4453 110.2741 108.9649 106.4699 105.3167 111.4812 109.3269 110.0784 110.3432 109.7434 105.707 111.4898 109.3192 110.0784 110.3429 109.7375 105.7121 121.9632 121.959 116.0778 112.8922 111.759 110.835 108.2926 106.8977 105.7967 112.8893 111.7566 110.8387 108.294 106.8977 105.7973 121.8229 110.8786 127.2898 121.8232 110.8802 127.2884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 10 10 10 15 15 15 16 16 16 8 8 15 15 16 16 10 10 10 17 17 17 18 18 18 9 9 17 17 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 23 23 24 24 9 9 25 25 26 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 4 11 5 12 11 19 20 11 19 20 11 19 20 1 7 1 7 1 7 12 21 22 12 21 22 12 21 22 1 6 1 6 1 6 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 2 4 2 4 2 4 3 5 3 5 3 0.6024 -178.3981 0.6165 -178.4099 -172.5297 -50.2586 65.4406 63.7073 -174.0216 -58.3224 -52.8768 69.3943 -174.9065 17.9204 -162.0833 143.02 -36.9837 -103.8606 76.1357 -172.4112 -50.1401 65.5607 63.8071 -173.9219 -58.221 -52.7859 69.4852 -174.814 18.1881 -161.8082 143.3009 -36.6955 -103.5664 76.4373 -173.6463 63.9839 -53.7597 64.6698 -57.7 -175.4436 -51.4233 -173.7932 68.4633 -173.6186 64.0138 -53.7314 64.7017 -57.6659 -175.4111 -51.3939 -173.7616 68.4933 -165.1989 15.8686 -40.9075 140.1599 72.6752 -106.2573 -165.1898 15.8499 -40.9025 140.1372 72.6816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.09329999999994 AuxInfo=1/0/N:8,9,6,7,11,12,10,13,14,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(11,13)(12,14)/CRV:7.3,8.3,9.3,10.1,12.1,14.1/rA:28O1OOO1O1CCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s9;s2s4s11;s3s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.196193 0.000000 6.196570 12.114680 0.000000 5.418872 2.237810 11.259672 0.000000 5.418659 11.258818 2.237811 10.742527 0.000000 2.396114 4.834310 7.370276 4.420282 6.698103 0.000000 2.396110 7.370241 4.834314 6.698301 4.420307 2.556436 0.000000 2.795097 3.603300 8.550359 2.976281 7.875392 1.531015 3.865581 0.000000 2.795101 8.550078 3.603332 7.875630 2.976273 3.865555 1.531019 5.037814 0.000000 1.207939 6.058037 6.058208 5.393828 5.393675 1.517963 1.517962 2.518914 2.518905 0.000000 4.266594 2.350743 9.876877 2.464299 9.138163 2.529390 5.077203 1.531770 6.347653 3.870387 0.000000 4.266761 9.876741 2.350744 9.138668 2.464301 5.077144 2.529384 6.347755 1.531761 3.870439 7.601619 0.000000 5.167505 1.379282 11.035206 1.206660 10.348667 3.849261 6.320171 2.495817 7.533147 5.014393 1.499536 8.824972 0.000000 5.167586 11.034815 1.379282 10.349071 1.206661 6.320085 3.849274 7.533165 2.495825 5.014399 8.824805 1.499539 10.028449 0.000000 3.226480 5.180128 7.440628 4.649129 7.033938 1.107272 2.672174 2.178548 4.170279 2.176249 2.839692 5.125422 4.145174 6.503022 0.000000 2.973047 4.869044 7.642754 4.956496 6.712847 1.111508 2.959098 2.182052 4.133143 2.141409 2.703414 5.332899 4.152939 6.482099 1.766790 0.000000 3.226508 7.440566 5.179785 7.033957 4.649173 2.672141 1.107271 4.170256 2.178561 2.176254 5.125395 2.839355 6.503002 4.145004 2.601510 2.729474 0.000000 2.972992 7.643069 4.869233 6.713232 4.956660 2.959172 1.111510 4.133262 2.182044 2.141410 5.333275 2.703693 6.482458 4.153138 2.729586 3.604452 1.766794 0.000000 2.485563 3.744864 8.603353 3.250418 7.740021 2.175048 4.170354 1.113018 5.071133 2.669408 2.183952 6.507955 2.818747 7.533840 3.093404 2.607833 4.594252 4.607742 0.000000 3.006179 3.980374 8.590582 2.675673 8.171492 2.179245 4.085206 1.111582 5.254609 2.841960 2.180362 6.478120 2.662514 7.706476 2.493792 3.100848 4.565838 4.082262 1.765710 0.000000 2.485965 8.603419 3.744924 7.740625 3.250334 4.170594 2.175047 5.071452 1.113013 2.669672 6.508190 2.183949 7.534175 2.818728 4.594375 4.607997 3.093447 2.607539 4.953448 5.144611 0.000000 3.005654 8.589652 3.980431 8.171156 2.675709 4.084922 2.179263 5.254178 1.111589 2.841619 6.477481 2.180364 7.705868 2.662555 4.565751 4.081960 2.494082 3.100893 5.143857 5.668526 1.765691 0.000000 4.559300 2.391077 10.107100 3.298486 9.146576 2.850763 5.351597 2.191683 6.531275 4.170323 1.113141 7.820409 2.154610 8.960601 3.318177 2.576274 5.258409 5.797394 2.509774 3.107721 6.777501 6.475778 0.000000 4.830361 2.893726 9.973647 2.950429 9.387257 2.719454 5.149142 2.191521 6.557308 4.191456 1.112798 7.658371 2.129813 8.977352 2.583138 2.892514 5.049720 5.262908 3.111687 2.618520 6.841760 6.775048 1.770904 0.000000 4.559831 10.107497 2.391106 9.147591 3.298494 5.351717 2.850712 6.531714 2.191684 4.170595 7.820833 1.113140 8.961263 2.154623 5.258484 5.797155 3.317625 2.576438 6.777610 6.476779 2.509829 3.107735 8.185193 7.814893 0.000000 4.830355 9.973304 2.893672 9.387535 2.950455 5.148920 2.719485 6.557226 2.191524 4.191379 7.658166 1.112806 8.977306 2.129812 5.049706 5.262242 2.582725 2.893091 6.841358 6.775488 3.111696 2.618511 7.814272 7.587414 1.770880 0.000000 6.922562 0.994172 12.926875 2.367590 12.102266 5.714613 8.222693 4.387830 9.380675 6.875897 3.249160 10.721252 1.989359 11.871858 6.049910 5.820926 8.353508 8.450221 4.452814 4.604073 9.361712 9.445875 3.376634 3.753271 10.910003 10.863046 0.000000 6.922905 12.926752 0.994162 12.103071 2.367606 8.222716 5.714628 9.380918 4.387874 6.876050 10.721308 3.249159 11.872169 1.989363 8.353565 8.449914 6.049631 5.821094 9.361609 9.446787 4.452883 4.604151 10.909494 10.863307 3.376657 3.753209 13.735430 0.000000 3.1108072 0.1474045 0.1471417 -10.03755 -10.03755 -9.99414 -9.92083 -9.92083 -9.91372 -9.91371 -9.90545 -9.90545 -1.03623 -1.03622 -0.99214 -0.94779 -0.94779 -0.75204 -0.74489 -0.70053 -0.67258 -0.60802 -0.57832 -0.53922 -0.53072 -0.48756 -0.45888 -0.45255 -0.44949 -0.43624 -0.43476 -0.41833 -0.41251 -0.40525 -0.40226 -0.38296 -0.37091 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22.66750 22.67152 41.44552 41.44672 41.52939 41.53325 41.53329 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80468 -18.80468 -18.76759 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.13245 0.85921 0.97548 0.84345 1.34908 1.09993 0.95636 0.43183 0.17829 0.33587 1.13233 0.85942 0.95221 0.87358 1.01770 1.23467 1.21091 0.22731 0.48161 0.43202 1.13233 0.85942 0.95221 0.87358 1.01792 1.23428 1.21109 0.22757 0.48094 0.43243 1.13245 0.85923 0.97532 0.82575 1.27564 1.04373 1.09266 0.43059 0.32775 0.23939 1.13245 0.85923 0.97532 0.82575 1.27547 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0.0171 3.8579 -73.7268 -83.7585 -91.0862 -0.0452 -12.6241 -0.0533 9.1303 -0.9013 -8.2290 -0.0452 -12.6241 -0.0533 0.1295 18.1475 -0.4607 -0.1472 23.2028 -0.0975 0.2547 2.3610 -0.2434 -25.0803 -5942.2980 -289.9669 -302.7135 -4.0338 -415.1612 -4.7237 -0.1795 -196.3417 -0.2688 -1340.1305 -1662.7891 -98.0134 -1.7345 -50.1489 -2.2247 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 0 188.09329999999994 AuxInfo=1/0/N:8,9,6,7,11,12,10,13,14,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(11,13)(12,14)/CRV:7.3,8.3,9.3,10.1,12.1,14.1/rA:28O1OOO1O1CCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s9;s2s4s11;s3s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.548545 0.000000 6.547820 12.496032 0.000000 5.342704 2.321677 11.587212 0.000000 5.344005 11.584244 2.321675 10.654664 0.000000 2.444691 4.950459 7.548215 4.427039 6.784067 0.000000 2.444705 7.548245 4.950642 6.785749 4.426916 2.601554 0.000000 2.869450 3.767961 8.838811 2.923153 7.932729 1.539960 3.947712 0.000000 2.870031 8.837899 3.767914 7.933946 2.923019 3.946917 1.539994 5.152081 0.000000 1.258322 6.287372 6.287182 5.393966 5.393882 1.533163 1.533233 2.576065 2.576035 0.000000 4.366546 2.408208 10.091664 2.481801 9.253365 2.546097 5.142054 1.540627 6.460495 3.928479 0.000000 4.366240 10.091577 2.408227 9.255763 2.481794 5.142020 2.546247 6.461327 1.540618 3.928436 7.686283 0.000000 5.302016 1.406054 11.369539 1.249292 10.463332 3.905115 6.447948 2.548330 7.698237 5.122936 1.517209 8.982816 0.000000 5.302249 11.368338 1.406045 10.465022 1.249296 6.447241 3.905176 7.698303 2.548283 5.122854 8.981885 1.517213 10.243278 0.000000 3.253034 5.187140 7.531817 4.780805 7.106852 1.109526 2.698292 2.202640 4.213696 2.164817 2.847583 5.152986 4.216200 6.581563 0.000000 3.024887 5.016322 7.722480 4.940828 6.847490 1.112972 2.948937 2.190567 4.188241 2.134826 2.745650 5.342195 4.204366 6.584668 1.766842 0.000000 3.254204 7.529291 5.188280 7.106196 4.780734 2.696963 1.109489 4.212595 2.202707 2.165052 5.150846 2.848638 6.579893 4.216772 2.642845 2.677780 0.000000 3.022880 7.726104 5.015838 6.853074 4.940498 2.951335 1.112978 4.192207 2.190463 2.134742 5.345484 2.744983 6.589079 4.203948 2.681677 3.540202 1.766936 0.000000 2.607275 4.032725 8.975063 3.045156 7.801614 2.171648 4.261071 1.104133 5.215775 2.750940 2.185261 6.653526 2.847938 7.741090 3.103702 2.580614 4.613578 4.697737 0.000000 3.020758 4.099095 8.926818 2.697647 8.155491 2.181781 4.180732 1.104783 5.352318 2.878764 2.178076 6.608519 2.737232 7.856651 2.534257 3.104495 4.641150 4.180404 1.760714 0.000000 2.605284 8.975148 4.032759 7.803701 3.045343 4.260309 2.171585 5.216146 1.104142 2.749891 6.653346 2.185256 7.741866 2.848135 4.614851 4.694009 3.103611 2.581010 5.172519 5.246339 0.000000 3.024707 8.923567 4.098794 8.154472 2.697120 4.178871 2.181819 5.350701 1.104794 2.879666 6.605778 2.178001 7.854360 2.736865 4.641000 4.175059 2.533717 3.104387 5.244340 5.728613 1.760788 0.000000 4.705307 2.517672 10.279186 3.250240 9.325125 2.853104 5.390913 2.204531 6.651525 4.235390 1.105965 7.881868 2.139723 9.125999 3.279849 2.600607 5.230193 5.769572 2.537731 3.108072 6.959338 6.631527 0.000000 4.908997 2.739049 10.124220 3.073931 9.528291 2.760137 5.217655 2.195777 6.662127 4.241345 1.109794 7.730438 2.124241 9.118162 2.609261 2.998740 5.117865 5.247433 3.109198 2.587410 6.941329 6.925136 1.767217 0.000000 4.702824 10.281468 2.517694 9.329704 3.250173 5.392021 2.853485 6.653887 2.204495 4.234873 7.883800 1.105967 9.129136 2.139746 5.233743 5.767742 3.281611 2.600276 6.960902 6.635827 2.537477 3.107981 8.212671 7.828861 0.000000 4.909967 10.123224 2.739124 9.529839 3.074044 5.217539 2.760159 6.662565 2.195810 4.241820 7.729828 1.109788 9.118301 2.124240 5.119554 5.244271 2.610446 2.997338 6.941230 6.927330 3.109208 2.587574 7.826303 7.681913 1.767220 0.000000 7.217604 0.996068 13.312481 2.392924 12.371455 5.796332 8.375373 4.499868 9.634713 7.064608 3.275014 10.917085 1.970618 12.178010 6.044997 5.936024 8.425340 8.520125 4.672988 4.676629 9.695658 9.735299 3.470206 3.610730 11.076496 11.001667 0.000000 7.217182 13.311771 0.996069 12.373884 2.392925 8.374966 5.796456 9.635149 4.499792 7.064400 10.916599 3.275031 12.178591 1.970611 8.427552 8.515944 6.045917 5.935592 9.695024 9.738181 4.673037 4.676251 11.073541 11.002168 3.470200 3.610846 14.120950 0.000000 3.1503768 0.1425751 0.1400677 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5207 LenP2D= 17209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.86D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 155 155 155 155 155 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.190958234426 -726.323103373457 -0.132145139031 -726.447055636621 -0.123952263164 -725.620778004373 0.826277632248 -726.517722853349 -0.896944848976 -726.594001753145 -0.076278899796 -726.599613094989 -0.005611341844 -726.599851847530 -0.000238752542 -726.599881852717 -0.000030005186 -726.599884103433 -0.000002250716 -726.599944466102 -0.000060362670 -726.599944515791 -0.000000049689 -726.599944514807 0.000000000985 -726.599944528029 -0.000000013222 -726.599944530084 -0.000000002056 -726.599944530170 -0.000000000086 -726.599944530168 0.000000000002 -726.599944530 17 7.240221499387e+02 -3.365428043895e+03 1.083202735346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96104506e-03 -1.51777918e+00 6.71683127e-03 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000084480 0.075514762 -0.000330341 -0.017183517 -0.004933098 0.026272303 0.017199809 -0.005147897 -0.026220873 0.003259985 0.028218100 -0.064895274 -0.003347239 0.028813699 0.064625827 -0.009110901 -0.000179238 -0.000727833 0.009117033 -0.000136390 0.000722408 0.000047531 0.006305890 -0.002862944 -0.000075234 0.006328194 0.002810940 0.000085230 -0.074459895 0.000323115 0.008009671 -0.005434026 0.005224346 -0.007991493 -0.005508161 -0.005177875 -0.004383846 -0.022766641 0.046699976 0.004451207 -0.023189484 -0.046483000 0.002828454 -0.000452592 -0.000114216 0.001281156 0.000562933 0.000477975 -0.002831776 -0.000465015 0.000121314 -0.001278985 0.000552485 -0.000480980 -0.000004766 -0.005042447 -0.000982680 -0.000251330 -0.001887829 0.003106969 0.000020074 -0.005029506 0.001027437 0.000257564 -0.001919220 -0.003091473 -0.002052633 0.001986192 -0.006295298 -0.000131157 0.002591066 -0.001822094 0.002045618 0.002053161 0.006274267 0.000122513 0.002613539 0.001799671 0.002186442 0.000487448 -0.003975404 -0.002184930 0.000523968 0.003973738 0.075514762 0.018740782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.615815795485 -726.615864550930 -0.000048755445 -726.615863014405 0.000001536525 -726.615864795523 -0.000001781118 -726.615864820831 -0.000000025308 -726.615864825943 -0.000000005113 -726.615864826802 -0.000000000858 -726.615864826845 -0.000000000043 -726.615864826847 -0.000000000002 -726.615864827 9 7.232765761642e+02 -3.338307396452e+03 1.070127734287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814366 -18.814358 -18.772199 -18.772192 -18.763470 -10.043220 -10.043212 -9.997696 -9.925704 -9.925702 -9.919370 -9.919350 -9.906538 -9.906527 -1.020361 -1.020353 -0.959845 -0.940692 -0.940684 -0.748922 -0.741716 -0.698930 -0.670906 -0.608607 -0.577300 -0.535655 -0.527989 -0.485407 -0.453433 -0.451630 -0.447332 -0.438052 -0.427313 -0.416933 -0.414752 -0.408220 -0.397787 -0.376084 -0.363757 -0.358643 -0.346786 -0.346619 -0.339193 -0.326509 -0.319908 -0.318020 -0.312100 -0.301553 -0.301009 -0.280586 -0.280571 -0.238400 -0.238118 -0.207602 -0.070670 -0.055648 -0.055250 0.034029 0.035002 0.063518 0.072243 0.081850 0.114834 0.116506 0.119011 0.127928 0.133798 0.136886 0.141712 0.147546 0.157300 0.160328 0.169973 0.177048 0.186336 0.194635 0.203996 0.208079 0.221725 0.224592 0.240928 0.241682 0.249013 0.260203 0.263579 0.273546 0.283663 0.285564 0.296349 0.303423 0.326404 0.349195 0.362801 0.364727 0.373167 0.374819 0.393885 0.407539 0.412781 0.423992 0.435997 0.448020 0.456931 0.477525 0.481782 0.488529 0.491864 0.509185 0.528728 0.540323 0.599340 0.605497 0.625603 0.640184 0.644967 0.645101 0.700062 0.745775 0.750679 0.763726 0.782856 0.786445 0.793508 0.813781 0.839823 0.855109 0.860911 0.877198 0.889817 0.902341 0.907495 0.940802 0.949131 0.959658 0.966560 0.999349 1.017258 1.041798 1.065377 1.073499 1.112210 1.116064 1.144663 1.159044 1.226234 1.298248 1.325007 1.413714 1.490648 1.554375 1.556251 1.640712 1.672730 1.679728 22.359527 22.398560 22.457307 22.545164 22.549841 22.634561 22.638300 22.663787 22.666023 41.445835 41.446935 41.518738 41.519432 41.526205 29.116216 29.116216 29.117185 29.117185 29.116973 15.957744 15.957933 15.956534 15.955976 15.956030 15.955431 15.956052 15.957843 15.957880 2.511536 2.511535 2.637192 2.858440 2.858481 1.451354 1.406767 1.549162 1.529362 1.628001 1.722188 1.752586 1.523125 1.515463 1.524931 0.995588 1.376143 1.396450 1.626482 1.318968 2.222470 1.879540 1.335079 1.887116 1.537611 1.493055 1.500360 2.094681 2.221950 1.389812 1.670798 1.466454 1.661840 1.284113 1.118464 2.400517 2.400879 2.435678 2.439321 2.309599 2.016761 2.271009 2.270648 1.565201 1.557394 1.119978 1.104075 1.180712 1.160569 1.833817 1.195027 1.153685 1.982656 1.253131 1.325259 1.770490 1.296779 1.729840 1.803735 1.496847 1.832111 1.570717 1.403659 1.318722 1.506956 1.510409 1.225982 1.274059 1.838624 1.841284 1.281101 1.113607 1.560192 1.509585 1.572863 1.543323 1.565614 1.584038 1.527469 1.690107 2.485766 2.165862 1.667315 1.823298 1.860786 2.132916 2.332833 1.414648 2.554908 2.316448 1.663838 3.384101 3.340395 2.391655 2.985366 2.153460 2.696757 2.618590 2.063420 2.506492 2.555227 2.597415 2.371170 2.205445 2.663604 2.626817 2.956415 2.583635 2.689316 2.567393 2.708243 2.907699 2.686100 2.676169 3.002047 2.989976 2.934388 2.953595 2.970697 2.950922 3.066519 2.839778 2.638042 2.597567 2.515577 2.538451 2.597944 2.644930 2.703429 2.611236 2.762321 2.771511 2.815679 2.845856 2.928358 4.746352 4.813447 5.140494 5.183163 5.168066 57.407630 57.404392 57.414010 57.414301 57.404346 57.393556 57.386672 57.371213 57.379604 105.855045 105.854918 105.843206 105.843015 105.845655 7.232765761642D+02 PT1625S 2018-03-17T16:42:01.000+01:00 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 O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.161950 -0.421768 -0.421769 -0.202508 -0.202502 -0.527368 -0.527326 -0.387879 -0.387856 0.212177 -0.474076 -0.474059 0.171778 0.171770 0.236901 0.233187 0.236878 0.233186 0.248318 0.239354 0.248296 0.239352 0.248744 0.235664 0.248743 0.235655 0.374529 0.374529 0.00000 -10.04322 -10.04321 -9.99770 -9.92570 -9.92570 -9.91937 -9.91935 -9.90654 -9.90653 -1.02036 -1.02035 -0.95985 -0.94069 -0.94068 -0.74892 -0.74172 -0.69893 -0.67091 -0.60861 -0.57730 -0.53566 -0.52799 -0.48541 -0.45343 -0.45163 -0.44733 -0.43805 -0.42731 -0.41693 -0.41475 -0.40822 -0.39779 -0.37608 -0.36376 -0.35864 -0.34679 -0.34662 -0.33919 -0.32651 -0.31991 -0.31802 -0.31210 -0.30155 -0.30101 -0.28059 -0.28057 -0.23840 -0.23812 -0.20760 -0.07067 -0.05565 -0.05525 0.03403 0.03500 0.06352 0.07224 0.08185 0.11483 0.11651 0.11901 0.12793 0.13380 0.13689 0.14171 0.14755 0.15730 0.16033 0.16997 0.17705 0.18634 0.19463 0.20400 0.20808 0.22173 0.22459 0.24093 0.24168 0.24901 0.26020 0.26358 0.27355 0.28366 0.28556 0.29635 0.30342 0.32640 0.34920 0.36280 0.36473 0.37317 0.37482 0.39388 0.40754 0.41278 0.42399 0.43600 0.44802 0.45693 0.47753 0.48178 0.48853 0.49186 0.50919 0.52873 0.54032 0.59934 0.60550 0.62560 0.64018 0.64497 0.64510 0.70006 0.74577 0.75068 0.76373 0.78286 0.78645 0.79351 0.81378 0.83982 0.85511 0.86091 0.87720 0.88982 0.90234 0.90749 0.94080 0.94913 0.95966 0.96656 0.99935 1.01726 1.04180 1.06538 1.07350 1.11221 1.11606 1.14466 1.15904 1.22623 1.29825 1.32501 1.41371 1.49065 1.55438 1.55625 1.64071 1.67273 1.67973 22.35953 22.39856 22.45731 22.54516 22.54984 22.63456 22.63830 22.66379 22.66602 41.44583 41.44694 41.51874 41.51943 41.52620 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81437 -18.81436 -18.77220 -18.77219 -18.76347 -10.04322 -10.04321 -9.99770 -9.92570 -9.92570 -9.91937 -9.91935 -9.90654 -9.90653 -1.02036 -1.02035 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.196479 -0.418625 -0.418613 -0.226470 -0.226499 -0.511075 -0.511031 -0.369799 -0.369843 0.206507 -0.475490 -0.475582 0.176692 0.176727 0.231737 0.231052 0.231682 0.231019 0.248782 0.237049 0.248968 0.236959 0.249400 0.244291 0.249444 0.244327 0.377433 0.377436 0.00000 3.03966365e-03 -2.02353523e+00 1.15128141e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0077 -5.1433 0.0293 5.1434 -71.7277 -90.8869 -85.3441 -0.0012 -7.9924 0.0307 10.9252 -8.2340 -2.6912 -0.0012 -7.9924 0.0307 0.3322 9.6738 -0.4344 -0.2655 -17.3077 0.2244 0.3294 1.2467 -0.2236 -35.1854 -6035.3275 -370.1710 -203.1629 -1.1562 -190.9712 -5.3110 0.4212 -111.1273 0.3780 -1618.5419 -1549.8071 -96.2912 0.3583 -43.8536 -1.9024 0 -726.6158648 4.609E-9 2.748E-5 8.1226381,-6.1217851,-2.000853,-0.0008875,-5.9421199,0.0228384 C01 [X(C9H14O5)] 0.0030397 -2.0235352 0.0115128 @ -0.000001852 0.000023868 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-0.000012360 -0.000009404 188.09329999999994 AuxInfo=1/0/N:8,9,6,7,11,12,10,13,14,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(11,13)(12,14)/CRV:7.3,8.3,9.3,10.1,12.1,14.1/rA:28O1OOO1O1CCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s9;s2s4s11;s3s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000269945 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:8,9,6,7,11,12,10,13,14,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(11,13)(12,14)/CRV:7.3,8.3,9.3,10.1,12.1,14.1/rA:28O1OOO1O1CCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s9;s2s4s11;s3s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15867.inp" -scrdir="/scratch/" chk=000269945-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 000269945 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000110 0.000029 0.014529 0.004879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.214388e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.2872359602 168 392 168 54 54 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 28 28 28 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 0 188.09329999999994 AuxInfo=1/0/N:8,9,6,7,11,12,10,13,14,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(11,13)(12,14)/CRV:7.3,8.3,9.3,10.1,12.1,14.1/rA:28O1OOO1O1CCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s9;s2s4s11;s3s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.548545 0.000000 6.547820 12.496032 0.000000 5.342704 2.321677 11.587211 0.000000 5.344005 11.584244 2.321675 10.654664 0.000000 2.444692 4.950459 7.548215 4.427039 6.784067 0.000000 2.444705 7.548244 4.950642 6.785748 4.426916 2.601554 0.000000 2.869450 3.767961 8.838810 2.923153 7.932729 1.539959 3.947712 0.000000 2.870031 8.837899 3.767914 7.933946 2.923019 3.946916 1.539993 5.152080 0.000000 1.258322 6.287372 6.287182 5.393966 5.393881 1.533164 1.533232 2.576066 2.576034 0.000000 4.366545 2.408209 10.091664 2.481802 9.253365 2.546097 5.142053 1.540626 6.460495 3.928480 0.000000 4.366240 10.091577 2.408227 9.255763 2.481794 5.142020 2.546247 6.461327 1.540618 3.928435 7.686282 0.000000 5.302016 1.406054 11.369539 1.249292 10.463332 3.905115 6.447948 2.548330 7.698237 5.122937 1.517209 8.982816 0.000000 5.302249 11.368338 1.406045 10.465022 1.249296 6.447241 3.905177 7.698303 2.548284 5.122854 8.981884 1.517213 10.243278 0.000000 3.253033 5.187141 7.531816 4.780805 7.106851 1.109526 2.698292 2.202640 4.213695 2.164818 2.847583 5.152985 4.216200 6.581563 0.000000 3.024886 5.016322 7.722479 4.940828 6.847489 1.112971 2.948936 2.190567 4.188240 2.134826 2.745649 5.342194 4.204366 6.584667 1.766842 0.000000 3.254203 7.529291 5.188280 7.106196 4.780734 2.696963 1.109488 4.212594 2.202707 2.165051 5.150846 2.848638 6.579893 4.216772 2.642844 2.677779 0.000000 3.022880 7.726105 5.015837 6.853074 4.940498 2.951336 1.112979 4.192207 2.190462 2.134742 5.345484 2.744982 6.589079 4.203948 2.681677 3.540202 1.766936 0.000000 2.607275 4.032725 8.975063 3.045156 7.801613 2.171649 4.261071 1.104134 5.215775 2.750941 2.185260 6.653526 2.847938 7.741090 3.103702 2.580614 4.613578 4.697737 0.000000 3.020758 4.099095 8.926817 2.697647 8.155490 2.181780 4.180732 1.104783 5.352317 2.878764 2.178076 6.608518 2.737232 7.856651 2.534257 3.104495 4.641150 4.180404 1.760715 0.000000 2.605284 8.975148 4.032759 7.803700 3.045343 4.260309 2.171585 5.216146 1.104142 2.749890 6.653346 2.185256 7.741866 2.848136 4.614851 4.694008 3.103611 2.581010 5.172519 5.246339 0.000000 3.024706 8.923567 4.098794 8.154472 2.697120 4.178871 2.181818 5.350701 1.104794 2.879665 6.605778 2.178001 7.854360 2.736865 4.640999 4.175058 2.533717 3.104387 5.244340 5.728613 1.760788 0.000000 4.705306 2.517672 10.279185 3.250240 9.325124 2.853103 5.390913 2.204530 6.651524 4.235390 1.105964 7.881868 2.139723 9.125998 3.279849 2.600607 5.230192 5.769572 2.537731 3.108071 6.959338 6.631526 0.000000 4.908997 2.739049 10.124220 3.073931 9.528291 2.760137 5.217655 2.195777 6.662127 4.241346 1.109794 7.730438 2.124240 9.118162 2.609262 2.998740 5.117865 5.247434 3.109199 2.587411 6.941330 6.925136 1.767216 0.000000 4.702824 10.281468 2.517693 9.329704 3.250172 5.392021 2.853485 6.653886 2.204494 4.234873 7.883800 1.105967 9.129136 2.139746 5.233742 5.767741 3.281611 2.600276 6.960902 6.635826 2.537477 3.107980 8.212670 7.828861 0.000000 4.909967 10.123225 2.739123 9.529839 3.074043 5.217540 2.760159 6.662565 2.195811 4.241820 7.729829 1.109787 9.118301 2.124239 5.119554 5.244271 2.610446 2.997338 6.941231 6.927330 3.109208 2.587575 7.826303 7.681914 1.767220 0.000000 7.217605 0.996068 13.312481 2.392925 12.371454 5.796332 8.375373 4.499868 9.634712 7.064609 3.275014 10.917085 1.970618 12.178010 6.044997 5.936025 8.425339 8.520125 4.672988 4.676629 9.695658 9.735299 3.470206 3.610730 11.076496 11.001668 0.000000 7.217182 13.311771 0.996070 12.373884 2.392925 8.374967 5.796457 9.635149 4.499793 7.064400 10.916599 3.275032 12.178592 1.970611 8.427552 8.515944 6.045918 5.935592 9.695024 9.738181 4.673037 4.676251 11.073541 11.002168 3.470201 3.610846 14.120950 0.000000 C9H14O5 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 0 188.09329999999994 AuxInfo=1/0/N:8,9,6,7,11,12,10,13,14,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(11,13)(12,14)/CRV:7.3,8.3,9.3,10.1,12.1,14.1/rA:28O1OOO1O1CCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s9;s2s4s11;s3s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1503767 0.1425751 0.1400678 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= 6328 NPrTT= 32214 LenC2= 5207 LenP2D= 17209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.86D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 155 155 155 155 155 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.192698786887 -726.313500706425 -0.120801919538 -726.405749105061 -0.092248398635 -725.684539755923 0.721209349138 -726.561535146538 -0.876995390616 -726.597792620706 -0.036257474168 -726.615335873138 -0.017543252432 -726.615705665244 -0.000369792106 -726.615723066841 -0.000017401596 -726.615861511645 -0.000138444804 -726.615861306375 0.000000205270 -726.615861597997 -0.000000291622 -726.615861616977 -0.000000018980 -726.615861623013 -0.000000006035 -726.615861623385 -0.000000000372 -726.615861623386 0.000000000000 -726.615861623404 -0.000000000019 -726.615861623 17 7.232765697449e+02 -3.338307415862e+03 1.070127748533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192007. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.08D-15 1.15D-09 XBig12= 1.46D+02 3.98D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.08D-15 1.15D-09 XBig12= 9.95D+01 1.99D+00. 84 vectors produced by pass 2 Test12= 7.08D-15 1.15D-09 XBig12= 2.19D-01 7.96D-02. 84 vectors produced by pass 3 Test12= 7.08D-15 1.15D-09 XBig12= 2.36D-04 1.64D-03. 47 vectors produced by pass 4 Test12= 7.08D-15 1.15D-09 XBig12= 1.38D-08 1.18D-05. 6 vectors produced by pass 5 Test12= 7.08D-15 1.15D-09 XBig12= 8.11D-13 9.86D-08. 3 vectors produced by pass 6 Test12= 7.08D-15 1.15D-09 XBig12= 2.75D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.810 -0.003 100.536 -3.803 0.009 83.809 177.831 -0.021 211.182 -10.627 0.004 158.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT987.500S 2018-03-17T16:46:15.000+01:00 -18.81437 -18.81436 -18.77220 -18.77219 -18.76347 -10.04322 -10.04321 -9.99770 -9.92570 -9.92570 -9.91937 -9.91935 -9.90654 -9.90653 -1.02036 -1.02035 -0.95984 -0.94069 -0.94068 -0.74892 -0.74172 -0.69893 -0.67091 -0.60861 -0.57730 -0.53566 -0.52799 -0.48541 -0.45343 -0.45163 -0.44733 -0.43805 -0.42731 -0.41693 -0.41475 -0.40822 -0.39779 -0.37608 -0.36376 -0.35864 -0.34679 -0.34662 -0.33919 -0.32651 -0.31991 -0.31802 -0.31210 -0.30155 -0.30101 -0.28059 -0.28057 -0.23840 -0.23812 -0.20760 -0.07067 -0.05565 -0.05525 0.03403 0.03500 0.06352 0.07224 0.08185 0.11484 0.11651 0.11901 0.12793 0.13380 0.13689 0.14171 0.14755 0.15730 0.16033 0.16997 0.17705 0.18634 0.19463 0.20399 0.20808 0.22173 0.22459 0.24093 0.24168 0.24901 0.26021 0.26358 0.27355 0.28367 0.28556 0.29635 0.30343 0.32640 0.34919 0.36280 0.36473 0.37317 0.37482 0.39388 0.40754 0.41278 0.42399 0.43599 0.44802 0.45694 0.47752 0.48179 0.48853 0.49186 0.50919 0.52873 0.54032 0.59934 0.60550 0.62560 0.64018 0.64497 0.64510 0.70006 0.74577 0.75068 0.76374 0.78286 0.78645 0.79351 0.81378 0.83982 0.85511 0.86091 0.87720 0.88982 0.90234 0.90749 0.94080 0.94913 0.95966 0.96656 0.99935 1.01726 1.04180 1.06538 1.07350 1.11221 1.11606 1.14466 1.15905 1.22624 1.29825 1.32500 1.41371 1.49065 1.55438 1.55625 1.64072 1.67273 1.67973 22.35953 22.39856 22.45731 22.54516 22.54984 22.63456 22.63830 22.66379 22.66602 41.44583 41.44694 41.51874 41.51943 41.52621 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 O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.196487 -0.418628 -0.418616 -0.226470 -0.226498 -0.511091 -0.511052 -0.369776 -0.369806 0.206522 -0.475499 -0.475602 0.176694 0.176733 0.231740 0.231051 0.231687 0.231020 0.248778 0.237043 0.248963 0.236950 0.249400 0.244293 0.249445 0.244330 0.377437 0.377439 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 O O O O O C C C C C C C C C -0.196487 -0.041191 -0.041177 -0.226470 -0.226498 -0.048299 -0.048346 0.116046 0.116107 0.206522 0.018194 0.018173 0.176694 0.176733 0.00000 9.69876108e-04 -2.02358104e+00 -1.26584333e-03 1.48809616e+02 -2.94446834e-03 1.00536374e+02 -3.80258892e+00 8.86160249e-03 8.38086170e+01 -5.9402 0.0009 0.0009 0.0010 2.9823 6.0652 12.5565 14.9664 21.2152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1004 14.9663 20.8529 36.0467 59.6299 67.7910 72.9654 86.9068 110.8236 125.0228 169.0697 209.3044 254.8179 302.5939 396.9120 437.3250 457.7652 471.2013 507.6776 510.3124 587.9464 596.0672 646.1876 647.1315 671.2832 705.6479 742.0856 790.6457 836.1513 854.7636 865.7500 895.8184 994.5560 995.9280 1036.0716 1039.8762 1068.5005 1078.8503 1087.9351 1091.2281 1113.9832 1130.5159 1167.4673 1233.6337 1239.0727 1242.1125 1257.2911 1272.7304 1281.6761 1283.9869 1289.8980 1339.6721 1355.7529 1376.5935 1376.6085 1430.1439 1432.3145 1440.6329 1441.0285 1476.7348 1476.8194 1636.3285 1671.5974 1671.9253 2945.7964 2950.6160 2980.8105 2980.8829 3001.0031 3004.7306 3022.3178 3022.6037 3042.5677 3042.6125 3085.6163 3085.8793 3510.6533 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