Gaussian 09 GINC-KIMIK2154 CBGUSER 000006781 EM64L-G09RevD.01 14-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 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s1;s2;s13;s14;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23102.inp" -scrdir="/scratch/" chk=000006781.chk nprocshared=12 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 000006781 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 13 10 14 9 10 6 7 9 8 10 11 17 12 18 12 19 20 15 21 22 16 23 24 25 26 27 28 29 30 1.3672 1.4317 1.3671 1.4317 1.2366 1.2367 1.395 1.3949 1.4571 1.3949 1.4571 1.395 1.0871 1.3949 1.0869 1.3948 1.086 1.0861 1.5139 1.0957 1.0955 1.5138 1.0956 1.0956 1.095 1.0935 1.095 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 7 5 5 8 5 5 11 6 6 12 1 1 3 2 2 4 7 7 12 8 8 11 1 1 1 15 15 21 2 2 2 16 16 23 13 13 13 25 25 26 14 14 14 28 28 29 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 9 9 8 10 10 11 17 17 12 18 18 3 5 5 4 6 6 12 19 19 11 20 20 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.7562 116.7643 119.9969 121.2985 118.7046 119.9931 121.3036 118.7033 119.9973 120.6878 119.3149 120.0131 121.8902 118.0904 124.1995 111.466 124.3345 124.1981 111.473 124.3288 120.0088 119.9974 119.9937 119.9908 120.0305 119.9783 109.0102 109.3559 109.3904 109.8231 109.8417 109.4039 109.0131 109.3772 109.375 109.8323 109.8366 109.391 110.5911 110.96 110.593 108.8541 106.8738 108.8554 110.964 110.5908 110.5938 108.8607 108.8541 106.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 13 13 9 9 9 14 14 10 10 10 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 7 7 19 19 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 13 13 13 10 10 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 5 15 21 22 4 6 16 23 24 8 10 8 10 11 17 11 17 1 3 1 3 12 18 12 18 2 4 2 4 12 19 12 19 11 20 11 20 8 20 8 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 0.012 -179.9377 179.9961 -59.9247 59.8734 -0.002 -179.9397 -179.9986 -59.8936 59.8924 -0.0054 -179.9796 179.9649 -0.0093 0.0014 -179.9955 -179.9697 0.0335 -90.024 90.0263 89.9466 -90.003 0.0102 179.087 179.985 -0.9382 149.9138 -30.0238 -30.0607 150.0017 -0.0022 -179.9483 179.9947 0.0486 -0.011 179.7915 -179.1225 0.68 0.007 -179.7957 179.9531 0.1505 59.0724 179.9758 -59.118 -60.718 60.1854 -178.9084 178.9163 -60.1803 60.7259 179.9809 -59.1051 59.073 60.157 -178.9289 -60.7508 -60.1953 60.7187 178.8968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7036 LenP2D= 23021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.66D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00579 0.00584 0.00743 0.01201 0.01273 0.01934 0.01967 0.02101 0.02123 0.02145 0.02155 0.02156 0.02157 0.02179 0.02250 0.03617 0.04616 0.05437 0.05461 0.05523 0.05589 0.05650 0.05689 0.05820 0.05832 0.06081 0.11003 0.11343 0.13553 0.13584 0.15524 0.15923 0.15994 0.16000 0.16001 0.16002 0.16003 0.16011 0.16084 0.16093 0.20150 0.21942 0.22008 0.22584 0.22716 0.24264 0.24557 0.24937 0.25000 0.25168 0.25407 0.25864 0.29359 0.30932 0.31149 0.31862 0.34153 0.34175 0.34187 0.34193 0.34239 0.34244 0.34246 0.34409 0.34436 0.34460 0.35172 0.35194 0.35275 0.35311 0.36978 0.39268 0.40764 0.42346 0.43787 0.46450 0.46453 0.47186 0.50383 0.50879 0.51508 0.87769 0.89760 RFO step: Lambda=-5.34045540D-08. 1 2 0.00063778 0.00000050 0.00000028 0.00000018 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.62568 2.82435 2.64269 2.82446 2.37043 2.37064 2.69363 2.67415 2.83868 2.67988 2.83060 2.66706 2.06855 2.66539 2.06600 2.67122 2.06948 2.06943 2.88118 2.08786 2.08826 2.88187 2.08864 2.08837 2.08502 2.08885 2.08536 2.08872 2.08493 2.08535 2.02276 2.01865 2.08665 2.15780 2.03846 2.08225 2.11348 2.08215 2.10622 2.07014 2.10680 2.10678 2.06992 2.10634 2.16103 1.94521 2.17419 2.14219 1.94391 2.19613 2.09134 2.09219 2.09965 2.09215 2.09238 2.09853 1.86194 1.87745 1.89370 1.96483 1.96841 1.89404 1.86355 1.89164 1.88733 1.96783 1.96492 1.88581 1.93166 1.91598 1.93744 1.89182 1.89414 1.89170 1.91548 1.93579 1.93782 1.89124 1.88969 1.89256 -0.18140 3.03675 3.13757 -1.03350 1.01225 -0.00508 3.09213 -3.12651 -1.00211 1.03815 -0.04680 2.98351 3.06872 -0.18415 0.03674 -3.11345 -3.08054 0.05245 -0.82693 2.39192 2.28926 -0.77508 0.02190 -3.13805 -3.01043 0.11280 2.73980 -0.44785 -0.51307 2.58247 -0.00106 3.13611 -3.13387 0.00330 0.01375 3.13830 -3.10911 0.01545 -0.02429 3.13440 3.12175 -0.00274 1.04782 3.13542 -1.05667 -1.00760 1.08000 -3.11209 3.12514 -1.07044 1.02065 -3.13261 -1.04345 1.06206 1.07507 -3.11896 -1.01344 -1.06407 1.02509 3.13060 -0.00007 0.00005 -0.00004 0.00005 0.00008 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00020 0.00003 0.00022 -0.00004 -0.00004 -0.00003 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00002 -0.00007 0.00008 0.00001 0.00006 -0.00004 0.00002 0.00004 -0.00006 0.00000 0.00005 -0.00004 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00005 -0.00011 -0.00005 0.00002 0.00003 0.00014 -0.00007 -0.00005 -0.00010 0.00004 0.00003 0.00014 -0.00001 0.00006 0.00000 -0.00001 -0.00003 -0.00002 0.00006 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00009 -0.00028 0.00015 0.00009 0.00017 0.00036 0.00024 -0.00014 -0.00016 -0.00008 0.00007 0.00029 0.00003 0.00026 -0.00006 0.00003 -0.00003 0.00007 -0.00092 -0.00111 -0.00096 -0.00115 -0.00009 0.00000 -0.00032 -0.00023 0.00085 0.00073 0.00108 0.00096 0.00008 0.00003 -0.00002 -0.00007 0.00011 0.00013 0.00002 0.00004 -0.00010 -0.00012 -0.00005 -0.00008 -0.00006 -0.00004 -0.00002 0.00009 0.00011 0.00013 -0.00014 -0.00012 -0.00010 0.00002 0.00004 0.00000 0.00010 0.00012 0.00008 -0.00014 -0.00012 -0.00016 -0.00010 0.00009 -0.00007 0.00009 0.00011 0.00007 -0.00001 0.00000 0.00006 -0.00004 0.00006 0.00002 0.00002 0.00002 0.00002 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00006 0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00003 0.00006 -0.00001 -0.00005 0.00006 -0.00001 0.00010 -0.00008 -0.00004 0.00003 0.00002 0.00007 -0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00013 -0.00009 0.00000 -0.00003 0.00002 0.00002 -0.00005 0.00008 -0.00007 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00005 0.00002 -0.00005 0.00076 0.00057 0.00072 0.00077 0.00082 -0.00024 -0.00029 -0.00066 -0.00076 -0.00071 0.00015 0.00049 0.00031 0.00065 -0.00018 -0.00012 -0.00033 -0.00027 -0.00053 -0.00072 -0.00037 -0.00057 -0.00006 -0.00002 -0.00038 -0.00034 -0.00060 -0.00065 -0.00027 -0.00031 0.00011 0.00000 0.00005 -0.00006 -0.00002 0.00007 -0.00006 0.00003 -0.00001 -0.00010 0.00010 0.00001 -0.00001 0.00002 0.00005 -0.00014 -0.00011 -0.00008 -0.00015 -0.00013 -0.00010 -0.00012 -0.00006 -0.00014 -0.00002 0.00003 -0.00005 -0.00001 0.00004 -0.00003 -0.00015 0.00029 -0.00004 0.00031 0.00007 0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00003 0.00000 -0.00004 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00011 0.00009 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00014 -0.00013 -0.00004 0.00001 0.00005 0.00006 0.00001 -0.00007 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00002 -0.00014 0.00003 0.00000 0.00016 -0.00006 -0.00010 -0.00003 -0.00003 0.00003 0.00017 -0.00002 0.00003 0.00001 0.00003 -0.00007 0.00002 0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00008 0.00067 0.00029 0.00087 0.00087 0.00099 0.00012 -0.00004 -0.00080 -0.00092 -0.00079 0.00022 0.00078 0.00034 0.00091 -0.00024 -0.00009 -0.00036 -0.00020 -0.00145 -0.00183 -0.00133 -0.00171 -0.00015 -0.00002 -0.00070 -0.00058 0.00025 0.00008 0.00081 0.00064 0.00019 0.00003 0.00003 -0.00013 0.00009 0.00020 -0.00004 0.00007 -0.00011 -0.00022 0.00005 -0.00006 -0.00007 -0.00002 0.00003 -0.00005 -0.00001 0.00005 -0.00029 -0.00025 -0.00019 -0.00010 -0.00002 -0.00014 0.00007 0.00015 0.00003 -0.00015 -0.00008 -0.00019 2.62553 2.82463 2.64265 2.82477 2.37049 2.37067 2.69359 2.67414 2.83872 2.67989 2.83062 2.66706 2.06856 2.66538 2.06600 2.67127 2.06948 2.06943 2.88114 2.08782 2.08823 2.88187 2.08860 2.08833 2.08503 2.08885 2.08538 2.08872 2.08494 2.08536 2.02277 2.01863 2.08667 2.15769 2.03855 2.08226 2.11351 2.08217 2.10622 2.07013 2.10680 2.10676 2.07007 2.10621 2.16100 1.94522 2.17424 2.14225 1.94392 2.19606 2.09132 2.09221 2.09965 2.09216 2.09237 2.09852 1.86185 1.87747 1.89356 1.96486 1.96842 1.89420 1.86349 1.89154 1.88730 1.96780 1.96494 1.88598 1.93164 1.91601 1.93745 1.89186 1.89407 1.89172 1.91554 1.93579 1.93779 1.89127 1.88971 1.89248 -0.18074 3.03704 3.13844 -1.03263 1.01325 -0.00495 3.09209 -3.12731 -1.00304 1.03736 -0.04658 2.98429 3.06907 -0.18324 0.03650 -3.11354 -3.08089 0.05225 -0.82838 2.39009 2.28793 -0.77679 0.02175 -3.13808 -3.01114 0.11222 2.74005 -0.44777 -0.51226 2.58312 -0.00087 3.13614 -3.13384 0.00317 0.01384 3.13850 -3.10914 0.01552 -0.02440 3.13418 3.12180 -0.00280 1.04775 3.13540 -1.05664 -1.00765 1.08000 -3.11204 3.12485 -1.07069 1.02046 -3.13271 -1.04348 1.06192 1.07515 -3.11880 -1.01341 -1.06422 1.02501 3.13041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.003241 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038441e-07 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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 13 10 14 9 10 6 7 9 8 10 11 17 12 18 12 19 20 15 21 22 16 23 24 25 26 27 28 29 30 1.3894 1.4946 1.3985 1.4946 1.2544 1.2545 1.4254 1.4151 1.5022 1.4181 1.4979 1.4113 1.0946 1.4105 1.0933 1.4135 1.0951 1.0951 1.5247 1.1049 1.1051 1.525 1.1053 1.1051 1.1033 1.1054 1.1035 1.1053 1.1033 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 6 6 7 5 5 8 5 5 11 6 6 12 1 1 3 2 2 4 7 7 12 8 8 11 1 1 1 15 15 21 2 2 2 16 16 23 13 13 13 25 25 26 14 14 14 28 28 29 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 9 9 8 10 10 11 17 17 12 18 18 3 5 5 4 6 6 12 19 19 11 20 20 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.8958 115.6604 119.5561 123.6331 116.7951 119.304 121.0937 119.2983 120.6774 118.6102 120.7106 120.7094 118.5977 120.6844 123.8181 111.4522 124.572 122.7387 111.3779 125.8288 119.8247 119.8738 120.301 119.8716 119.8843 120.2368 106.6811 107.57 108.5008 112.5763 112.7819 108.5204 106.7734 108.3832 108.1358 112.7484 112.5815 108.0489 110.6759 109.7775 111.0074 108.3934 108.5264 108.3862 109.7486 110.9126 111.029 108.3601 108.2715 108.4356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 13 13 9 9 9 14 14 10 10 10 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 7 7 19 19 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 13 13 13 10 10 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 5 15 21 22 4 6 16 23 24 8 10 8 10 11 17 11 17 1 3 1 3 12 18 12 18 2 4 2 4 12 19 12 19 11 20 11 20 8 20 8 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -10.3937 173.9931 179.7693 -59.215 57.9978 -0.2908 177.1661 -179.1358 -57.4169 59.4815 -2.6816 170.9424 175.8248 -10.5511 2.1051 -178.3877 -176.5018 3.0054 -47.3794 137.0469 131.1651 -44.4086 1.2546 -179.7972 -172.4852 6.4631 156.9787 -25.6598 -29.3969 147.9647 -0.0605 179.6856 -179.5573 0.1888 0.7876 179.8114 -178.1386 0.8851 -1.3918 179.5879 178.8632 -0.1571 60.0358 179.6465 -60.5426 -57.731 61.8797 -178.3094 179.0574 -61.3319 58.4791 -179.4853 -59.7855 60.8514 61.5972 -178.703 -58.066 -60.9665 58.7333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s1;s2;s13;s14;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452640 0.000000 2.301933 4.827063 0.000000 3.359075 2.301972 2.959237 0.000000 2.334562 3.585846 2.384258 2.940468 0.000000 3.199139 2.334620 3.279419 2.384340 1.395000 0.000000 3.164803 4.705233 3.243099 4.313240 1.394947 2.416126 0.000000 4.425264 2.706406 4.544924 3.561164 2.416029 1.394888 2.789704 0.000000 1.367180 4.161245 1.236596 2.775684 1.457057 2.486140 2.453834 3.759770 0.000000 3.441922 1.367104 3.478715 1.236734 2.486225 1.457083 3.759921 2.453791 2.908997 0.000000 4.400623 4.900178 4.518861 5.059620 2.416100 2.789805 1.394964 2.415815 3.738584 4.246639 0.000000 4.914261 4.075023 5.048770 4.758135 2.789960 2.416172 2.416104 1.394883 4.246770 3.738599 1.394789 0.000000 1.431686 5.469762 2.718823 4.048938 3.662872 4.502291 4.459705 5.796107 2.383550 4.469345 5.763201 6.329969 0.000000 5.271362 1.431689 5.599177 2.718961 4.812742 3.662974 6.034264 4.113841 5.099242 2.383591 6.317933 5.493050 6.023511 0.000000 2.398697 6.121587 4.207209 5.098798 4.718991 5.444674 5.405488 6.630833 3.672490 5.373011 6.598816 7.135827 1.513927 6.575960 0.000000 6.487968 2.398615 7.029808 4.207191 5.963875 4.718959 7.052489 4.810538 6.420141 3.672366 7.113883 6.108276 7.290206 1.513771 7.657233 0.000000 3.252370 5.673283 3.295634 5.021704 2.162260 3.405851 1.087055 3.876703 2.671684 4.645171 2.147673 3.396518 4.343978 6.950600 5.272787 8.024728 0.000000 5.269235 2.439913 5.385665 3.850392 3.413369 2.174636 3.876124 1.086922 4.656601 2.692490 3.387544 2.134216 6.593933 3.717237 7.370515 4.155008 4.962979 0.000000 5.208774 5.953765 5.328235 6.128642 3.400228 3.875801 2.154094 3.399951 4.606628 5.332609 1.085996 2.153897 6.516505 7.378472 7.291738 8.114822 2.470162 4.279095 0.000000 5.970547 4.720356 6.115770 5.682949 3.876028 3.400538 3.400147 2.154435 5.332809 4.606930 2.153795 1.086072 7.393403 6.092754 8.142604 6.497246 4.291243 2.450309 2.480365 0.000000 2.071246 5.259572 2.694062 3.582023 4.004335 4.620786 5.024486 5.989799 2.665297 4.265236 6.306521 6.714874 1.095678 5.592834 2.148843 6.930306 5.044362 6.679115 7.152179 7.785657 0.000000 2.071529 6.320619 2.693914 4.741221 4.003948 5.060649 4.567782 6.326073 2.665371 5.203777 5.939317 6.697286 1.095484 6.948539 2.148934 8.262266 4.209485 7.211333 6.576382 7.764552 1.788333 0.000000 5.746536 2.071436 5.644906 2.694134 5.142847 4.004634 6.390854 4.474527 5.368047 2.665440 6.695114 5.866457 6.428432 1.095575 7.152322 2.148746 7.298605 4.048554 7.761396 6.459787 5.876460 7.272369 0.000000 4.881537 2.071416 5.427409 2.694070 4.930040 4.003959 6.224959 4.712115 4.935213 2.665403 6.702265 6.053849 5.427311 1.095584 5.844959 2.148808 7.037262 4.507465 7.770273 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85932 0.95022 0.87077 1.17420 1.09487 1.18389 0.35924 0.25279 0.34871 1.13229 0.85935 0.94613 0.88010 1.09247 1.13825 1.22863 0.24287 0.31423 0.41296 1.13253 0.85913 0.97826 0.85866 1.10773 1.19090 1.08048 0.36519 0.39916 0.23020 1.13250 0.85916 0.97368 0.86445 1.19376 1.15840 1.03699 0.39104 0.31819 0.29993 1.17424 0.81372 0.76152 0.37930 0.92606 0.92451 0.80102 -0.17179 -0.05704 0.16187 1.17424 0.81374 0.75550 0.44679 0.92720 0.90773 0.82129 -0.10397 -0.01555 0.19525 1.17434 0.81399 0.75484 0.53481 0.95452 0.90364 0.77764 0.22283 0.02790 0.21787 1.17436 0.81395 0.75611 0.53851 0.96116 0.91253 0.75473 0.19253 0.02004 0.20849 1.17449 0.81372 0.80235 0.26202 0.81579 0.84192 0.83744 0.15900 0.11820 0.07645 1.17448 0.81372 0.80197 0.22089 0.80217 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-0.0891 -61.6986 14.2196 -4.1359 -696.2252 -595.9644 -442.2992 -2.9985 -5.3457 -3.0671 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s1;s2;s13;s14;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.048869 0.000000 2.333252 5.443261 0.000000 2.840736 2.329579 3.747781 0.000000 2.390342 3.693223 2.443030 3.016197 0.000000 2.973431 2.393002 3.645591 2.453023 1.425406 0.000000 3.525843 4.835799 2.988571 4.385315 1.415100 2.454435 0.000000 4.303323 2.778088 4.847382 3.641328 2.453896 1.418129 2.818131 0.000000 1.389449 4.331576 1.254375 2.945260 1.502166 2.580733 2.485067 3.858778 0.000000 2.981189 1.398450 4.084946 1.254491 2.545732 1.497888 3.830358 2.516693 3.040087 0.000000 4.704786 5.035804 4.376298 5.140233 2.456087 2.838769 1.411348 2.444084 3.798655 4.329401 0.000000 5.014962 4.181838 5.144882 4.841869 2.836378 2.458347 2.444269 1.410465 4.335117 3.816158 1.413548 0.000000 1.494579 5.140539 2.765275 3.592247 3.770605 4.387572 4.826210 5.758028 2.445041 4.117801 6.099414 6.489001 0.000000 4.839536 1.494638 6.340004 2.739736 4.965119 3.772420 6.209368 4.238672 5.317489 2.449459 6.498727 5.647730 5.608765 0.000000 2.422091 5.306749 4.249859 4.200673 4.796745 5.120198 5.908896 6.406566 3.713911 4.625701 7.053735 7.263029 1.524655 5.537733 0.000000 6.105783 2.423884 7.725201 4.231151 6.110100 4.803338 7.231806 4.903324 6.632362 3.722207 7.295173 6.246636 6.926295 1.525021 6.673758 0.000000 3.774960 5.803166 2.732191 5.070604 2.164301 3.438772 1.094629 3.912667 2.644545 4.702033 2.183595 3.441629 4.858171 7.121746 6.054697 8.213145 0.000000 5.009119 2.419262 5.771887 3.882908 3.437670 2.165775 3.911205 1.093279 4.740358 2.699728 3.439754 2.181397 6.415031 3.761222 6.900285 4.157351 5.005648 0.000000 5.618663 6.104253 5.066295 6.210702 3.445350 3.933832 2.175062 3.438552 4.659284 5.423305 1.095124 2.181625 6.958611 7.573741 7.947342 8.318950 2.515864 4.349506 0.000000 6.077582 4.821193 6.221450 5.768587 3.931448 3.447829 3.438559 2.174358 5.429786 4.687265 2.180913 1.095094 7.560173 6.241456 8.275945 6.626956 4.351221 2.514065 2.517547 0.000000 2.109837 5.194098 2.773122 3.270427 4.042732 4.573814 5.177526 5.990302 2.693132 4.096459 6.460583 6.802773 1.104851 5.494977 2.199701 6.916669 5.234221 6.597223 7.351123 7.882089 0.000000 2.122048 6.082427 2.644136 4.523982 4.117656 5.008129 4.913004 6.332135 2.699034 4.991185 6.259269 6.865534 1.105059 6.660521 2.202395 7.969764 4.699597 7.104163 6.993231 7.941993 1.793736 0.000000 5.230329 2.120733 6.401723 2.666853 5.212429 4.066543 6.453964 4.557762 5.522908 2.694736 6.767445 5.945410 5.918867 1.105261 6.025977 2.202462 7.342567 4.097835 7.834835 6.540797 5.605590 6.961954 0.000000 4.424557 2.117432 6.140393 2.688166 5.085039 4.101550 6.421270 4.830756 5.143643 2.705832 6.905647 6.219805 4.960239 1.105120 4.689133 2.200295 7.233657 4.533597 7.995224 6.920490 4.857897 6.048633 1.788790 0.000000 2.670163 4.585687 4.702003 3.679109 4.858123 4.870254 6.108338 6.111817 3.988051 4.105508 7.137187 7.133620 2.174824 4.612454 1.103343 5.702731 6.435396 6.446109 8.109846 8.103980 2.539675 3.113265 5.132798 3.688319 0.000000 3.395312 6.275019 4.896954 5.020695 5.782279 6.159528 6.868844 7.475030 4.576423 5.594855 8.069417 8.330338 2.164934 6.349280 1.105373 7.483460 6.920755 7.963240 8.939578 9.355860 2.553045 2.552681 6.765477 5.420113 1.791336 0.000000 2.679441 5.564203 4.633144 4.825244 4.920296 5.276767 5.886479 6.442665 3.994581 4.993951 6.954494 7.190199 2.179140 5.945121 1.103526 6.932334 6.011447 6.958019 7.786607 8.158299 3.114385 2.552588 6.581023 5.147794 1.791334 1.791403 0.000000 6.840068 3.396397 8.485376 4.869959 7.051483 5.787627 8.231565 5.969768 7.442660 4.582246 8.355886 7.327048 7.491329 2.164833 7.122042 1.105304 9.186249 5.229630 9.390849 7.710581 7.397562 8.570647 2.553848 2.547301 6.080193 7.817143 7.453134 0.000000 6.052298 2.673749 7.874921 4.660724 6.167956 4.909432 7.234315 4.958342 6.705737 4.003298 7.266520 6.231010 6.904863 2.178094 6.501167 1.103295 8.204396 4.251048 8.261736 6.584673 7.064137 7.912256 3.115496 2.549961 5.559317 7.342699 6.591804 1.790865 0.000000 6.671537 2.684482 8.088414 4.653863 6.283294 4.890332 7.274188 4.704206 7.009324 4.003644 7.146924 5.968933 7.628575 2.179730 7.527196 1.103520 8.311218 3.794438 8.118438 6.196272 7.602600 8.637030 2.550332 3.115262 6.610209 8.388672 7.768294 1.790047 1.790268 0.000000 0.5319858 0.4549690 0.2697006 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7053 LenP2D= 23022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.32D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.242067753172 -765.102015264838 0.140052488333 -765.429295291922 -0.327280027084 -765.464151230735 -0.034855938813 -765.593143110820 -0.128991880084 -765.604844095325 -0.011700984506 -765.605666159191 -0.000822063866 -765.605970772463 -0.000304613272 -765.606003868895 -0.000033096432 -765.606007128916 -0.000003260021 -765.605971868820 0.000035260096 -765.605972089348 -0.000000220527 -765.605972031468 0.000000057880 -765.605972107538 -0.000000076070 -765.605972112672 -0.000000005134 -765.605972112946 -0.000000000275 -765.605972112995 -0.000000000048 -765.605972112993 0.000000000002 -765.605972113 18 7.630746613386e+02 -3.980136644377e+03 1.356264267258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327827. IVT= 128026 IEndB= 128026 NGot= 2818572288 MDV= 2660620002 LenX= 2660620002 LenY= 2660584217 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.63597020e-01 1.72543993e-01 -1.29399139e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011010464 0.010838454 -0.021621579 0.007175772 0.017909480 -0.014538692 -0.014108297 -0.003014084 0.019287393 -0.007227197 -0.024529462 0.015776345 -0.000677294 0.009498602 -0.003846847 0.009997520 0.004311810 -0.005091887 -0.008334250 0.005539348 -0.000763620 0.010683015 0.013268255 -0.004001757 -0.000955036 -0.007596652 0.010066244 -0.004411237 0.004603989 -0.001006796 -0.005101494 0.009871482 -0.002393302 0.007079013 0.007619272 -0.002058277 -0.017290069 -0.023916167 0.002975605 0.015713995 -0.022928430 0.004315412 0.004414719 0.004553997 -0.007506724 0.000792185 0.007947922 -0.005597177 -0.005446034 -0.001334763 0.000411078 0.003297357 -0.005914000 0.000278056 -0.002918028 0.005473399 -0.001581047 0.003861987 0.004634789 -0.001517969 0.001414054 -0.001705848 0.007792922 -0.004261333 0.001829723 0.006919105 -0.002113846 -0.002713252 0.007651350 -0.005632913 -0.005323890 0.002519404 0.004837682 -0.003805473 -0.002194393 -0.003996076 -0.004860634 0.001980072 -0.004335963 0.003138821 -0.003953198 0.002567388 -0.005648626 0.001697897 -0.001053078 -0.001441615 -0.006330480 0.005016994 0.003693553 0.002332860 0.024529462 0.008448549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.625667061159 -765.625722219570 -0.000055158411 -765.625718847466 0.000003372104 -765.625722812778 -0.000003965311 -765.625684390387 0.000038422391 -765.625684350182 0.000000040205 -765.625684579067 -0.000000228885 -765.625684616357 -0.000000037290 -765.625684656190 -0.000000039833 -765.625684656780 -0.000000000590 -765.625684656825 -0.000000000045 -765.625684656857 -0.000000000032 -765.625684657 12 7.619787663122e+02 -3.957802700723e+03 1.345909802553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327827. IVT= 128026 IEndB= 128026 NGot= 2818572288 MDV= 2660620002 LenX= 2660620002 LenY= 2660584217 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807144 -18.798319 -18.761043 -18.755141 -10.031979 -10.026505 -9.959749 -9.949802 -9.941099 -9.939704 -9.925935 -9.925007 -9.924589 -9.924291 -9.899477 -9.891252 -1.008703 -1.001099 -0.930501 -0.923935 -0.800920 -0.721766 -0.715406 -0.693348 -0.690479 -0.614076 -0.592779 -0.568154 -0.555915 -0.523438 -0.505581 -0.485322 -0.458510 -0.440490 -0.432052 -0.424232 -0.420856 -0.402129 -0.398533 -0.395196 -0.378598 -0.365539 -0.362165 -0.354357 -0.353785 -0.348226 -0.337682 -0.331728 -0.325083 -0.319805 -0.312103 -0.304224 -0.294057 -0.260339 -0.249857 -0.245994 -0.244423 -0.228054 -0.220206 -0.094359 -0.066571 -0.022856 -0.007083 0.050708 0.062332 0.081640 0.090666 0.096462 0.099177 0.107339 0.113402 0.125708 0.133139 0.144779 0.155698 0.157781 0.161105 0.165291 0.171238 0.173604 0.184002 0.190154 0.192365 0.193947 0.199346 0.209814 0.225045 0.236747 0.238452 0.251570 0.259787 0.264189 0.268833 0.274518 0.278601 0.281331 0.285113 0.292384 0.301932 0.307215 0.316476 0.325597 0.328432 0.330250 0.352452 0.359658 0.361824 0.370460 0.379415 0.384392 0.390750 0.403534 0.408100 0.429037 0.441691 0.446062 0.457917 0.463711 0.478617 0.488795 0.492564 0.503073 0.531893 0.547083 0.562724 0.602331 0.610854 0.624605 0.665735 0.674393 0.688314 0.717686 0.724441 0.735946 0.783944 0.795189 0.810802 0.843784 0.854501 0.863377 0.874559 0.888019 0.908301 0.922499 0.937982 0.949774 0.955244 0.979454 1.001595 1.008250 1.016158 1.028458 1.056720 1.071191 1.077267 1.081536 1.090684 1.099929 1.109370 1.130059 1.168262 1.222094 1.235683 1.245924 1.254938 1.273900 1.308890 1.458363 1.646243 1.692681 1.723682 1.800806 22.266629 22.479201 22.486863 22.495444 22.545843 22.564980 22.587143 22.615438 22.622805 22.665906 22.687923 22.770518 41.505888 41.512065 41.539461 41.584419 29.115650 29.115514 29.116805 29.117039 15.955699 15.955641 15.959745 15.959723 15.953143 15.952910 15.955653 15.955195 15.954683 15.954428 15.956571 15.956561 2.471434 2.493926 2.808329 2.815077 1.528868 1.597918 1.599583 1.600651 1.574552 1.655211 1.612668 1.527731 1.554696 1.499660 1.702654 1.460888 1.600004 1.205641 1.199074 1.376841 1.469095 1.875521 1.713311 1.812873 1.468098 1.472451 1.475922 1.283038 1.481900 1.257647 1.172980 1.471633 1.392972 1.286890 1.316186 2.086340 2.110334 2.183602 1.745048 1.696472 1.664959 2.406018 2.325727 1.851494 1.681766 2.105491 1.958035 2.193051 2.208997 1.201737 1.470195 1.442770 1.374137 1.190334 1.229539 1.147336 1.240566 1.186296 1.413642 1.502218 1.287078 1.168505 1.452929 1.535358 1.200440 1.248099 1.445161 1.352494 1.471497 1.570331 1.747947 1.243593 1.611650 1.565300 1.552603 1.469939 1.384391 1.540147 1.404676 1.602938 1.574928 1.653947 1.858920 1.589652 1.436591 1.608548 1.561856 1.500729 1.847188 1.866101 2.093965 1.886844 1.533995 1.783323 2.030300 1.898687 2.010317 2.380005 1.956112 2.252498 2.335212 2.037905 2.413646 2.264946 2.528215 2.195953 1.994806 1.762910 2.707151 2.757932 1.993842 2.636407 2.429960 2.497115 2.283191 2.472165 2.602427 2.441702 2.629454 2.514956 2.662964 2.685947 2.940376 2.902467 2.859340 2.735934 2.894064 2.879569 2.835264 3.046399 2.927902 2.931904 2.998455 2.869603 2.746808 2.789679 2.514181 2.627925 2.619944 2.599031 2.678595 2.663597 2.791455 2.636018 2.838059 2.963750 3.066926 2.952856 2.879326 2.668915 2.754193 2.910485 5.091514 5.132200 5.216632 5.462181 57.410433 57.407596 57.404794 57.405375 57.399753 57.404255 57.398514 57.383088 57.382710 57.395230 57.397319 57.383503 105.849812 105.849989 105.842707 105.837807 7.619787663123D+02 PT2856.200S 2017-04-14T10:36:19.000+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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226335 -0.247285 -0.202251 -0.228114 0.286609 0.077778 -0.382389 -0.332390 0.098627 0.158448 -0.223770 -0.232307 -0.216784 -0.222472 -0.683035 -0.681899 0.254322 0.267464 0.241608 0.240925 0.234989 0.221270 0.227954 0.224443 0.229010 0.214490 0.226878 0.216825 0.231031 0.226364 0.00000 -10.02650 -9.95975 -9.94980 -9.94110 -9.93970 -9.92593 -9.92501 -9.92459 -9.92429 -9.89948 -9.89125 -1.00870 -1.00110 -0.93050 -0.92393 -0.80092 -0.72177 -0.71541 -0.69335 -0.69048 -0.61408 -0.59278 -0.56815 -0.55592 -0.52344 -0.50558 -0.48532 -0.45851 -0.44049 -0.43205 -0.42423 -0.42086 -0.40213 -0.39853 -0.39520 -0.37860 -0.36554 -0.36216 -0.35436 -0.35378 -0.34823 -0.33768 -0.33173 -0.32508 -0.31980 -0.31210 -0.30422 -0.29406 -0.26034 -0.24986 -0.24599 -0.24442 -0.22805 -0.22021 -0.09436 -0.06657 -0.02286 -0.00708 0.05071 0.06233 0.08164 0.09067 0.09646 0.09918 0.10734 0.11340 0.12571 0.13314 0.14478 0.15570 0.15778 0.16111 0.16529 0.17124 0.17360 0.18400 0.19015 0.19236 0.19395 0.19935 0.20981 0.22504 0.23675 0.23845 0.25157 0.25979 0.26419 0.26883 0.27452 0.27860 0.28133 0.28511 0.29238 0.30193 0.30721 0.31648 0.32560 0.32843 0.33025 0.35245 0.35966 0.36182 0.37046 0.37942 0.38439 0.39075 0.40353 0.40810 0.42904 0.44169 0.44606 0.45792 0.46371 0.47862 0.48879 0.49256 0.50307 0.53189 0.54708 0.56272 0.60233 0.61085 0.62461 0.66574 0.67439 0.68831 0.71769 0.72444 0.73595 0.78394 0.79519 0.81080 0.84378 0.85450 0.86338 0.87456 0.88802 0.90830 0.92250 0.93798 0.94977 0.95524 0.97945 1.00159 1.00825 1.01616 1.02846 1.05672 1.07119 1.07727 1.08154 1.09068 1.09993 1.10937 1.13006 1.16826 1.22209 1.23568 1.24592 1.25494 1.27390 1.30889 1.45836 1.64624 1.69268 1.72368 1.80081 22.26663 22.47920 22.48686 22.49544 22.54584 22.56498 22.58714 22.61544 22.62281 22.66591 22.68792 22.77052 41.50589 41.51206 41.53946 41.58442 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 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29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13242 0.85925 0.95240 0.90143 1.20229 1.02634 1.18372 0.40857 0.20430 0.39268 1.13241 0.85926 0.95060 0.90566 1.08915 1.10444 1.21860 0.27841 0.31898 0.42398 1.13254 0.85915 0.97614 0.86423 1.07751 1.23759 1.05766 0.28762 0.43499 0.31234 1.13253 0.85914 0.97485 0.86851 1.18040 1.15641 1.03769 0.39317 0.32294 0.31851 1.17434 0.81379 0.75521 0.46871 0.90264 0.91627 0.78488 -0.15786 -0.06085 0.19161 1.17434 0.81379 0.75248 0.49513 0.91644 0.89008 0.80012 -0.13730 -0.04482 0.20243 1.17440 0.81400 0.75550 0.55927 0.95117 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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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.263384 -0.281503 -0.239767 -0.244149 0.211269 0.137309 -0.372409 -0.333433 0.152865 0.180954 -0.219392 -0.221644 -0.215258 -0.218309 -0.677079 -0.673081 0.266302 0.268787 0.238291 0.236693 0.238762 0.227902 0.230924 0.227456 0.231332 0.209811 0.227759 0.212915 0.232751 0.227326 0.00000 1.04426409e+00 -7.27169013e-02 -9.96636722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6543 -0.1848 -2.5332 3.6737 -84.9115 -74.4974 -101.2811 0.6576 5.4577 0.9078 1.9852 12.3993 -14.3845 0.6576 5.4577 0.9078 51.2329 28.3992 21.6163 2.8290 -29.0542 -11.6740 14.4286 -5.9400 -4.1988 -0.2559 -2586.4613 -2175.4494 -368.5819 59.3499 151.0912 49.9359 -111.4952 101.0166 -86.6754 -712.0725 -536.4375 -499.0789 -35.0086 15.5812 25.7351 0 -765.6256847 5.968E-9 2.893E-5 1.4759251,9.2185688,-10.6944939,0.4889351,4.0576681,0.6749552 C01 [X(C12H14O4)] 1.0442641 -0.0727169 -0.9966367 @ 0.000007018 0.000094395 0.000042678 -0.000048848 0.000064696 0.000030813 -0.000053552 -0.000008118 0.000065480 -0.000021276 -0.000013488 0.000040483 0.000009564 0.000017106 0.000005476 -0.000004813 0.000021415 0.000023893 0.000000950 -0.000005641 -0.000027386 -0.000007205 -0.000033728 0.000008699 0.000067133 -0.000039948 -0.000119819 0.000051273 -0.000016809 -0.000092543 -0.000009078 0.000016501 0.000014989 0.000017889 -0.000003899 -0.000012519 -0.000032028 -0.000049004 0.000032496 -0.000000675 -0.000063164 0.000011024 -0.000009996 -0.000001877 0.000015472 0.000000411 -0.000024181 0.000003903 -0.000002445 -0.000004865 -0.000000355 0.000011211 0.000016170 -0.000001708 0.000005330 -0.000000226 -0.000004159 0.000005305 -0.000003589 -0.000013325 -0.000004717 0.000001695 -0.000006572 0.000004027 0.000007856 -0.000013659 0.000009208 0.000008559 -0.000004066 0.000005812 0.000005305 0.000001865 0.000003940 0.000004770 -0.000000341 -0.000004930 0.000002609 0.000006691 0.000002447 0.000003736 -0.000003111 -0.000001155 -0.000003598 0.000002839 -0.000000459 0.000003057 -0.000004169 -0.000000340 0.000004265 -0.000003070 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s1;s2;s13;s14;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000006781 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s1;s2;s13;s14;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25022.inp" -scrdir="/scratch/" chk=000006781-Freq.chk nprocshared=12 mem=21GB #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 000006781 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000039 0.113174 0.031516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.860786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.2884508223 188 440 188 59 59 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 30 30 30 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s1;s2;s13;s14;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.048868 0.000000 2.333252 5.443261 0.000000 2.840736 2.329579 3.747781 0.000000 2.390341 3.693223 2.443030 3.016196 0.000000 2.973430 2.393002 3.645591 2.453022 1.425406 0.000000 3.525843 4.835798 2.988571 4.385315 1.415100 2.454435 0.000000 4.303323 2.778088 4.847382 3.641328 2.453896 1.418130 2.818131 0.000000 1.389449 4.331575 1.254375 2.945260 1.502166 2.580733 2.485067 3.858779 0.000000 2.981188 1.398450 4.084946 1.254490 2.545732 1.497888 3.830358 2.516693 3.040087 0.000000 4.704786 5.035804 4.376298 5.140233 2.456087 2.838769 1.411347 2.444084 3.798654 4.329401 0.000000 5.014962 4.181838 5.144883 4.841869 2.836379 2.458347 2.444269 1.410465 4.335118 3.816159 1.413548 0.000000 1.494580 5.140538 2.765276 3.592247 3.770605 4.387572 4.826210 5.758028 2.445040 4.117801 6.099414 6.489001 0.000000 4.839536 1.494638 6.340004 2.739737 4.965119 3.772420 6.209368 4.238672 5.317490 2.449459 6.498727 5.647730 5.608766 0.000000 2.422092 5.306749 4.249860 4.200673 4.796745 5.120198 5.908897 6.406567 3.713912 4.625701 7.053735 7.263030 1.524655 5.537734 0.000000 6.105783 2.423885 7.725202 4.231151 6.110100 4.803338 7.231806 4.903325 6.632362 3.722208 7.295174 6.246636 6.926295 1.525021 6.673759 0.000000 3.774960 5.803166 2.732191 5.070604 2.164301 3.438772 1.094628 3.912666 2.644544 4.702033 2.183593 3.441629 4.858172 7.121746 6.054698 8.213146 0.000000 5.009118 2.419262 5.771887 3.882907 3.437671 2.165775 3.911206 1.093279 4.740358 2.699728 3.439755 2.181398 6.415031 3.761221 6.900286 4.157351 5.005648 0.000000 5.618662 6.104252 5.066295 6.210701 3.445350 3.933831 2.175062 3.438552 4.659284 5.423306 1.095123 2.181625 6.958611 7.573741 7.947342 8.318950 2.515864 4.349506 0.000000 6.077581 4.821193 6.221450 5.768587 3.931448 3.447829 3.438560 2.174357 5.429787 4.687265 2.180914 1.095093 7.560173 6.241455 8.275945 6.626956 4.351221 2.514066 2.517548 0.000000 2.109837 5.194097 2.773122 3.270427 4.042731 4.573813 5.177526 5.990303 2.693132 4.096458 6.460582 6.802773 1.104851 5.494977 2.199701 6.916669 5.234221 6.597223 7.351123 7.882088 0.000000 2.122048 6.082427 2.644136 4.523982 4.117655 5.008128 4.913004 6.332135 2.699033 4.991184 6.259268 6.865534 1.105059 6.660521 2.202396 7.969764 4.699597 7.104163 6.993231 7.941993 1.793735 0.000000 5.230328 2.120733 6.401724 2.666853 5.212429 4.066543 6.453964 4.557763 5.522909 2.694736 6.767445 5.945411 5.918867 1.105262 6.025977 2.202463 7.342567 4.097835 7.834835 6.540797 5.605590 6.961954 0.000000 4.424557 2.117433 6.140394 2.688166 5.085039 4.101550 6.421270 4.830756 5.143643 2.705832 6.905647 6.219805 4.960240 1.105120 4.689133 2.200296 7.233657 4.533596 7.995224 6.920490 4.857897 6.048633 1.788790 0.000000 2.670163 4.585686 4.702003 3.679109 4.858122 4.870253 6.108338 6.111817 3.988050 4.105507 7.137187 7.133620 2.174824 4.612454 1.103343 5.702730 6.435396 6.446109 8.109845 8.103979 2.539675 3.113265 5.132797 3.688319 0.000000 3.395312 6.275019 4.896954 5.020695 5.782278 6.159527 6.868844 7.475030 4.576422 5.594854 8.069417 8.330339 2.164933 6.349280 1.105372 7.483460 6.920755 7.963240 8.939578 9.355860 2.553045 2.552681 6.765477 5.420113 1.791336 0.000000 2.679441 5.564202 4.633144 4.825244 4.920296 5.276766 5.886480 6.442665 3.994581 4.993950 6.954494 7.190199 2.179140 5.945121 1.103526 6.932334 6.011448 6.958019 7.786607 8.158299 3.114385 2.552588 6.581022 5.147793 1.791333 1.791402 0.000000 6.840068 3.396398 8.485376 4.869959 7.051483 5.787627 8.231565 5.969769 7.442660 4.582246 8.355886 7.327048 7.491329 2.164833 7.122043 1.105304 9.186249 5.229629 9.390848 7.710581 7.397562 8.570647 2.553848 2.547302 6.080193 7.817143 7.453134 0.000000 6.052298 2.673750 7.874922 4.660725 6.167956 4.909433 7.234315 4.958343 6.705738 4.003298 7.266520 6.231010 6.904863 2.178094 6.501168 1.103295 8.204396 4.251048 8.261736 6.584673 7.064137 7.912256 3.115496 2.549961 5.559316 7.342699 6.591804 1.790865 0.000000 6.671537 2.684482 8.088414 4.653863 6.283294 4.890332 7.274188 4.704206 7.009325 4.003645 7.146924 5.968933 7.628576 2.179730 7.527196 1.103520 8.311218 3.794438 8.118438 6.196272 7.602601 8.637030 2.550333 3.115262 6.610209 8.388672 7.768294 1.790048 1.790269 0.000000 C12H14O4 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s1;s2;s13;s14;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5319858 0.4549690 0.2697006 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= 7750 NPrTT= 39718 LenC2= 7053 LenP2D= 23022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.32D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.275208169323 -765.115086421555 0.160121747768 -765.450264792336 -0.335178370780 -765.524138513457 -0.073873721121 -765.618007957189 -0.093869443732 -765.624981868796 -0.006973911607 -765.625483664914 -0.000501796118 -765.625608536792 -0.000124871878 -765.625630599204 -0.000022062412 -765.625634974663 -0.000004375459 -765.625698736171 -0.000063761508 -765.625698865322 -0.000000129151 -765.625698857605 0.000000007717 -765.625698903362 -0.000000045757 -765.625698917244 -0.000000013882 -765.625698917608 -0.000000000363 -765.625698917658 -0.000000000050 -765.625698917654 0.000000000003 -765.625698918 18 7.619786617295e+02 -3.957802491617e+03 1.345909680147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161328139. IVT= 128338 IEndB= 128338 NGot= 2818572288 MDV= 2660619690 LenX= 2660619690 LenY= 2660583905 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 3.04D+02 8.19D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.23D+02 2.21D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 5.34D-01 7.70D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 1.89D-04 1.00D-03. 60 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 2.18D-08 2.03D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 3.66D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.08D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.334 -7.710 176.312 -6.539 -12.899 89.420 300.543 -4.577 306.840 -31.421 -47.156 164.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1336.900S 2017-04-14T10:38:21.000+02:00 -18.80715 -18.79832 -18.76105 -18.75514 -10.03199 -10.02650 -9.95975 -9.94980 -9.94110 -9.93970 -9.92594 -9.92501 -9.92459 -9.92429 -9.89948 -9.89125 -1.00870 -1.00110 -0.93050 -0.92393 -0.80092 -0.72177 -0.71541 -0.69335 -0.69048 -0.61408 -0.59278 -0.56816 -0.55592 -0.52344 -0.50558 -0.48532 -0.45851 -0.44049 -0.43205 -0.42423 -0.42086 -0.40213 -0.39853 -0.39520 -0.37860 -0.36554 -0.36216 -0.35436 -0.35379 -0.34823 -0.33769 -0.33173 -0.32508 -0.31981 -0.31210 -0.30422 -0.29406 -0.26034 -0.24986 -0.24599 -0.24442 -0.22806 -0.22021 -0.09436 -0.06657 -0.02285 -0.00708 0.05070 0.06233 0.08163 0.09067 0.09646 0.09917 0.10734 0.11340 0.12571 0.13313 0.14477 0.15569 0.15778 0.16112 0.16529 0.17124 0.17361 0.18400 0.19015 0.19236 0.19395 0.19934 0.20981 0.22505 0.23672 0.23843 0.25156 0.25979 0.26419 0.26883 0.27451 0.27859 0.28133 0.28511 0.29238 0.30194 0.30724 0.31646 0.32559 0.32844 0.33022 0.35244 0.35966 0.36181 0.37044 0.37940 0.38437 0.39074 0.40355 0.40811 0.42903 0.44168 0.44605 0.45788 0.46369 0.47862 0.48883 0.49256 0.50307 0.53193 0.54708 0.56273 0.60235 0.61086 0.62462 0.66574 0.67441 0.68836 0.71770 0.72445 0.73596 0.78395 0.79515 0.81080 0.84380 0.85450 0.86339 0.87456 0.88803 0.90830 0.92248 0.93799 0.94976 0.95524 0.97946 1.00160 1.00824 1.01620 1.02843 1.05672 1.07119 1.07727 1.08154 1.09068 1.09994 1.10936 1.13003 1.16829 1.22213 1.23570 1.24589 1.25493 1.27391 1.30885 1.45834 1.64625 1.69268 1.72370 1.80082 22.26663 22.47920 22.48686 22.49544 22.54584 22.56498 22.58714 22.61544 22.62280 22.66590 22.68792 22.77052 41.50589 41.51206 41.53946 41.58442 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.263367 -0.281536 -0.239780 -0.244140 0.211223 0.137384 -0.372465 -0.333554 0.152974 0.180843 -0.219363 -0.221641 -0.215315 -0.218162 -0.677037 -0.673144 0.266342 0.268835 0.238293 0.236690 0.238778 0.227902 0.230892 0.227444 0.231323 0.209807 0.227744 0.212920 0.232766 0.227342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.263367 -0.281536 -0.239780 -0.244140 0.211223 0.137384 -0.106123 -0.064720 0.152974 0.180843 0.018931 0.015049 0.251365 0.240175 -0.008163 -0.000116 0.00000 1.09554079e+00 2.51587748e-01 -9.08533785e-01 1.67334031e+02 -7.70988582e+00 1.76311578e+02 -6.53932772e+00 -1.28989546e+01 8.94198609e+01 -10.1462 0.0003 0.0007 0.0008 3.4093 5.6100 10.3756 36.7262 53.4407 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.5470 36.6205 53.4200 60.4415 71.6303 88.1357 101.6350 124.8748 164.1490 195.4161 213.8493 246.0747 254.7574 262.2248 295.2115 327.4565 351.4156 379.8766 390.7938 418.3571 522.8575 542.0818 641.9657 668.7671 680.8142 703.0150 772.0114 784.4967 793.4175 798.0997 799.3564 806.9031 837.2614 859.2958 903.9360 976.3104 1003.8054 1017.4046 1018.7764 1035.7452 1041.6168 1083.8213 1112.4865 1112.8464 1121.1617 1133.8153 1135.5226 1177.0885 1229.2706 1245.6154 1248.2196 1248.7760 1279.2047 1357.1756 1357.8025 1381.1744 1398.0467 1401.4626 1429.8572 1461.9212 1463.4492 1471.1869 1473.7982 1476.3983 1484.4314 1486.4769 1578.8632 1602.5288 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