Gaussian 09 GINC-KIMIK2030 CBGUSER 000055474 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 483.96363999999977 0 1 AuxInfo=1/0/N:20,18,19,15,16,11,13,10,14,8,9,7,12,17,2,1,6,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:29IIO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s1s7;;s8;s3s6s10;s9;s2s11s13;s10;s10;s4s5s8;s15;s16;s18s19;s6;s11;s13;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10689.inp" -scrdir="/scratch/" chk=000055474.chk nprocshared=4 mem=7GB #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 000055474 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 29 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 6 6 6 7 7 8 8 9 10 10 10 11 11 13 13 15 15 16 16 18 18 19 19 20 9 14 12 17 29 17 7 12 21 8 9 11 17 13 12 15 16 14 22 14 23 18 24 19 25 20 26 20 27 28 2.0977 2.0782 1.2417 1.3598 0.981 1.233 1.4165 1.402 1.0175 1.3874 1.387 1.3947 1.4583 1.3949 1.4541 1.3949 1.395 1.3949 1.0878 1.395 1.0881 1.395 1.0869 1.3948 1.0863 1.3947 1.086 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 12 6 6 8 7 7 11 1 1 7 12 12 15 8 8 14 3 3 6 9 9 14 2 2 11 10 10 18 10 10 19 4 4 5 15 15 20 16 16 20 18 18 19 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 12 21 21 8 9 9 11 17 17 7 13 13 15 16 16 14 22 22 6 10 10 14 23 23 11 13 13 18 24 24 19 25 25 5 8 8 20 26 26 20 27 27 19 28 28 111.8589 128.5093 112.7891 117.4787 118.4301 120.4477 121.1223 119.434 122.1635 118.4025 122.8851 117.6712 119.4437 119.9995 120.008 119.9925 120.0055 120.7015 119.2867 125.0219 119.0788 115.8886 119.9927 120.216 119.7912 119.9779 120.0203 120.0018 120.0079 121.185 118.8064 119.9983 122.381 117.5963 122.4053 112.314 125.2807 119.9943 120.0125 119.9931 120.0055 120.0401 119.9531 120.0015 119.9998 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 29 29 12 12 21 21 7 7 21 21 6 6 9 9 6 6 8 8 7 7 17 17 7 7 11 11 1 1 7 7 15 15 16 16 12 12 16 16 12 12 15 15 8 8 22 22 9 9 23 23 10 10 24 24 10 10 25 25 15 15 26 26 16 16 27 27 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 8 8 9 8 9 3 10 3 10 11 17 11 17 1 13 1 13 14 22 14 22 4 5 4 5 14 23 14 23 3 6 3 6 18 24 18 24 19 25 19 25 2 13 2 13 2 11 2 11 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 28 -0.0258 -179.9765 -90.0024 89.9617 76.8785 -103.1574 0.0119 -178.7885 -166.3453 14.8543 179.9601 -0.0126 -0.0038 -179.9764 0.053 -179.9553 -179.9839 0.0078 -0.0025 179.0803 179.9712 -0.946 149.9131 -30.0358 -30.0598 149.9913 179.9866 -0.0083 -0.0055 179.9995 28.1501 -152.9739 -151.8646 27.0114 179.9901 0.3148 0.0048 -179.6705 -179.9909 1.8504 -0.0056 -178.1643 -179.9956 0.0047 0.9086 -179.0911 179.9997 -0.0006 -0.0054 179.9943 -0.0056 -179.9497 179.6774 -0.2667 0.0072 -179.5856 178.2527 -1.3401 0.0072 179.9103 179.9513 -0.1456 -0.0081 -179.9111 179.5851 -0.318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47388 LenC2= 8421 LenP2D= 27579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T EigKep= 4.82D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00562 0.00686 0.01557 0.01782 0.01904 0.01966 0.02036 0.02069 0.02118 0.02150 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02175 0.02192 0.02218 0.02233 0.03147 0.03771 0.05072 0.05866 0.13919 0.14170 0.14457 0.15582 0.15927 0.15985 0.15996 0.16001 0.16006 0.16010 0.16101 0.20387 0.21974 0.22008 0.22858 0.23383 0.23561 0.23861 0.24680 0.24834 0.24985 0.25005 0.25508 0.25621 0.27392 0.31362 0.35043 0.35073 0.35176 0.35260 0.35272 0.35283 0.35347 0.37044 0.38821 0.39794 0.41454 0.42244 0.42370 0.42733 0.44333 0.45480 0.45811 0.46369 0.46438 0.46501 0.46564 0.46749 0.47627 0.49497 0.51179 0.52119 0.69984 0.85208 0.86882 RFO step: Lambda=-9.55035909D-08. 1 2 3 0.00183140 0.00000149 0.00000000 0.00000088 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4.04834 4.05797 2.38760 2.63275 1.87985 2.39360 2.66204 2.68227 1.95498 2.72656 2.69882 2.68157 2.80010 2.66738 2.83571 2.68242 2.68363 2.64974 2.06280 2.67101 2.06388 2.66280 2.06922 2.66743 2.07047 2.67556 2.06984 2.67280 2.06988 2.07055 1.90286 2.17318 1.98428 2.03126 2.08635 2.14936 2.04712 2.11352 2.09703 2.07244 2.13800 2.02597 2.11317 2.05107 2.14650 2.08527 2.08860 2.07029 2.12429 2.13611 2.14485 2.00193 2.09622 2.08719 2.09924 2.09644 2.08353 2.10275 2.09957 2.06409 2.11950 2.09631 2.10240 2.08392 2.10288 1.98032 2.19982 2.09537 2.09287 2.09494 2.09698 2.09120 2.09497 2.09277 2.09601 2.09438 -0.00402 3.11948 -2.27873 0.89254 0.39080 -2.72111 0.06460 -3.10246 -2.59357 0.52255 3.08698 -0.07636 -0.08257 3.03728 0.19848 -3.06573 -2.91406 0.10492 0.00522 -3.13190 -3.11493 0.03114 2.97789 -0.18297 -0.18493 2.93739 2.97597 -0.13039 -0.05053 3.12630 0.28730 -2.82868 -2.82596 0.34124 -3.12833 0.00583 -0.01404 3.12012 3.12479 0.01900 0.01206 -3.09373 -3.12146 0.05307 0.01552 -3.09314 -3.14001 -0.03111 -0.03390 3.07500 0.00534 -3.13801 -3.12859 0.01126 -0.00141 -3.13393 3.10476 -0.02776 0.00542 3.13911 -3.13442 -0.00073 -0.00738 -3.14107 3.12512 -0.00858 0.00000 0.00001 -0.00003 0.00006 -0.00001 -0.00010 -0.00001 -0.00002 -0.00001 -0.00008 -0.00008 0.00004 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00002 -0.00005 -0.00001 0.00005 0.00000 -0.00006 0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00007 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00001 -0.00011 0.00012 -0.00001 0.00005 -0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00006 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00013 0.00016 -0.00016 -0.00011 -0.00010 -0.00005 0.00013 0.00018 0.00007 0.00012 0.00001 0.00003 -0.00003 -0.00001 -0.00009 0.00004 -0.00005 0.00009 -0.00004 -0.00010 -0.00006 -0.00012 0.00023 0.00026 0.00025 0.00028 0.00005 0.00001 -0.00007 -0.00011 0.00005 0.00000 0.00006 0.00002 0.00005 0.00003 0.00003 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00004 0.00005 0.00011 0.00011 0.00001 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00007 -0.00001 0.00001 -0.00002 -0.00005 0.00002 -0.00008 0.00002 -0.00005 -0.00007 0.00006 0.00006 0.00008 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00015 -0.00027 0.00023 -0.00010 0.00003 0.00006 0.00000 0.00006 -0.00005 0.00006 -0.00005 -0.00004 -0.00012 0.00016 -0.00003 -0.00004 -0.00002 0.00006 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00010 0.00008 0.00001 0.00016 -0.00017 -0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00047 -0.00031 -0.00081 -0.00057 -0.00051 -0.00026 -0.00064 -0.00057 -0.00084 -0.00077 0.00028 0.00039 0.00005 0.00016 0.00000 -0.00028 0.00024 -0.00004 -0.00006 0.00016 -0.00017 0.00005 -0.00012 0.00005 -0.00001 0.00016 -0.00021 -0.00012 0.00003 0.00013 -0.00136 -0.00142 -0.00164 -0.00171 -0.00017 -0.00020 0.00011 0.00008 0.00022 0.00018 -0.00006 -0.00011 0.00004 0.00005 -0.00018 -0.00018 -0.00003 -0.00004 -0.00013 -0.00013 -0.00011 -0.00006 -0.00008 -0.00003 0.00002 0.00002 0.00007 0.00007 0.00006 0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00006 -0.00001 -0.00006 -0.00003 -0.00001 -0.00002 -0.00007 0.00001 -0.00007 -0.00007 0.00006 0.00001 0.00006 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00021 -0.00028 0.00021 -0.00015 0.00007 0.00007 -0.00001 -0.00005 0.00006 0.00005 0.00000 -0.00006 -0.00009 0.00013 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00007 0.00004 0.00002 0.00014 -0.00016 0.00001 0.00012 -0.00013 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00034 -0.00015 -0.00097 -0.00068 -0.00060 -0.00032 -0.00051 -0.00040 -0.00076 -0.00065 0.00029 0.00042 0.00002 0.00015 -0.00010 -0.00024 0.00019 0.00005 -0.00009 0.00006 -0.00023 -0.00007 0.00011 0.00031 0.00024 0.00044 -0.00017 -0.00011 -0.00004 0.00002 -0.00131 -0.00142 -0.00158 -0.00169 -0.00012 -0.00016 0.00014 0.00010 0.00019 0.00016 -0.00009 -0.00011 0.00009 0.00010 -0.00008 -0.00006 -0.00002 -0.00003 -0.00008 -0.00009 -0.00013 -0.00008 -0.00009 -0.00004 0.00002 0.00002 0.00005 0.00005 0.00006 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 4.04835 4.05802 2.38759 2.63269 1.87982 2.39360 2.66202 2.68220 1.95499 2.72649 2.69875 2.68163 2.80011 2.66743 2.83572 2.68244 2.68363 2.64976 2.06278 2.67102 2.06387 2.66279 2.06921 2.66744 2.07048 2.67555 2.06984 2.67280 2.06987 2.07055 1.90290 2.17339 1.98400 2.03147 2.08620 2.14943 2.04719 2.11351 2.09698 2.07250 2.13805 2.02596 2.11311 2.05098 2.14663 2.08524 2.08857 2.07029 2.12431 2.13609 2.14485 2.00195 2.09625 2.08720 2.09920 2.09644 2.08355 2.10274 2.09960 2.06402 2.11954 2.09633 2.10255 2.08376 2.10290 1.98044 2.19969 2.09537 2.09289 2.09492 2.09698 2.09121 2.09496 2.09276 2.09601 2.09439 -0.00436 3.11933 -2.27970 0.89186 0.39020 -2.72143 0.06409 -3.10286 -2.59433 0.52190 3.08727 -0.07593 -0.08256 3.03743 0.19838 -3.06596 -2.91387 0.10497 0.00513 -3.13184 -3.11516 0.03107 2.97800 -0.18267 -0.18469 2.93782 2.97580 -0.13050 -0.05057 3.12632 0.28599 -2.83011 -2.82754 0.33955 -3.12845 0.00566 -0.01390 3.12022 3.12498 0.01917 0.01198 -3.09384 -3.12137 0.05317 0.01544 -3.09320 -3.14003 -0.03115 -0.03397 3.07491 0.00520 -3.13809 -3.12867 0.01122 -0.00139 -3.13391 3.10481 -0.02771 0.00549 3.13917 -3.13440 -0.00071 -0.00739 -3.14108 3.12511 -0.00858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.009142 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.350966e-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 2 3 4 4 5 6 6 6 7 7 8 8 9 10 10 10 11 11 13 13 15 15 16 16 18 18 19 19 20 9 14 12 17 29 17 7 12 21 8 9 11 17 13 12 15 16 14 22 14 23 18 24 19 25 20 26 20 27 28 2.1423 2.1474 1.2635 1.3932 0.9948 1.2666 1.4087 1.4194 1.0345 1.4428 1.4282 1.419 1.4818 1.4115 1.5006 1.4195 1.4201 1.4022 1.0916 1.4134 1.0922 1.4091 1.095 1.4115 1.0956 1.4158 1.0953 1.4144 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 7 7 12 6 6 8 7 7 11 1 1 7 12 12 15 8 8 14 3 3 6 9 9 14 2 2 11 10 10 18 10 10 19 4 4 5 15 15 20 16 16 20 18 18 19 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 12 21 21 8 9 9 11 17 17 7 13 13 15 16 16 14 22 22 6 10 10 14 23 23 11 13 13 18 24 24 19 25 25 5 8 8 20 26 26 20 27 27 19 28 28 109.0256 124.5141 113.6908 116.3826 119.5388 123.1493 117.2912 121.0956 120.1509 118.7421 122.4984 116.0795 121.0756 117.5176 122.9853 119.4774 119.6677 118.619 121.7128 122.3898 122.8911 114.7021 120.1046 119.5871 120.2774 120.1171 119.3777 120.4787 120.2966 118.2637 121.4383 120.1098 120.4589 119.3999 120.4864 113.4641 126.0403 120.0559 119.9128 120.0313 120.1479 119.8171 120.033 119.9071 120.0925 119.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 29 29 12 12 21 21 7 7 21 21 6 6 9 9 6 6 8 8 7 7 17 17 7 7 11 11 1 1 7 7 15 15 16 16 12 12 16 16 12 12 15 15 8 8 22 22 9 9 23 23 10 10 24 24 10 10 25 25 15 15 26 26 16 16 27 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 8 8 9 8 9 3 10 3 10 11 17 11 17 1 13 1 13 14 22 14 22 4 5 4 5 14 23 14 23 3 6 3 6 18 24 18 24 19 25 19 25 2 13 2 13 2 11 2 11 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 -0.2306 178.7333 -130.5616 51.1388 22.3914 -155.9082 3.7013 -177.7578 -148.6006 29.9402 176.8709 -4.3748 -4.7311 174.0232 11.372 -175.6532 -166.9633 6.0115 0.2991 -179.4446 -178.4723 1.784 170.6207 -10.4836 -10.5959 168.2998 170.5103 -7.4711 -2.895 179.1237 16.461 -162.0716 -161.9157 19.5517 -179.2403 0.3338 -0.8044 178.7698 179.0375 1.0888 0.6912 -177.2574 -178.8463 3.0409 0.8891 -177.2237 -179.9094 -1.7828 -1.9421 176.1845 0.3057 -179.7946 -179.2547 0.6449 -0.0809 -179.5609 177.8895 -1.5905 0.3106 179.8577 -179.589 -0.0418 -0.4227 -179.9703 179.0562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 483.96363999999977 AuxInfo=1/0/N:20,18,19,15,16,11,13,10,14,8,9,7,12,17,2,1,6,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:29IIO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s1s7;;s8;s3s6s10;s9;s2s11s13;s10;s10;s4s5s8;s15;s16;s18s19;s6;s11;s13;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.989468 0.000000 4.188832 7.163587 0.000000 6.633682 5.442347 4.632355 0.000000 5.849084 6.571825 3.948586 2.273018 0.000000 3.288540 6.268641 2.346323 4.086212 2.741583 0.000000 3.079594 4.852267 2.997940 3.588851 2.967830 1.416547 0.000000 4.383577 4.341632 3.670358 2.341289 2.392505 2.408866 1.387360 0.000000 2.097739 4.342210 3.692140 4.713183 4.334214 2.433460 1.387018 2.416151 0.000000 4.680030 8.595555 2.326147 5.584640 3.932875 2.420727 3.789312 4.609742 4.629044 0.000000 4.886541 3.026833 4.766364 2.715740 3.561995 3.687869 2.402449 1.394713 2.789787 5.953050 0.000000 3.851694 7.224781 1.241664 4.568216 3.321004 1.401960 2.538732 3.375564 3.403767 1.454059 4.650256 0.000000 3.010670 3.027489 4.783300 4.910016 5.074508 3.704188 2.402451 2.789925 1.394920 5.968207 2.416150 4.670953 0.000000 4.336283 2.078198 5.236678 4.085077 4.764558 4.190470 2.774069 2.415965 2.416034 6.528748 1.394926 5.180454 1.394978 0.000000 5.913740 9.639447 2.813361 6.133448 4.631196 3.660899 4.951876 5.594876 5.847500 1.394888 6.931285 2.467432 7.136940 7.606588 0.000000 4.640603 9.031852 3.541133 6.369944 4.434373 2.823832 4.208242 5.154753 4.901692 1.394961 6.481326 2.467600 6.282153 6.961016 2.415988 0.000000 5.563798 5.464310 3.870216 1.359837 1.233021 2.838084 2.491068 1.458296 3.763394 4.504538 2.450869 3.520960 4.247849 3.737012 5.256818 5.141938 0.000000 6.904740 10.938281 4.189020 7.310199 5.623695 4.802044 6.167229 6.832156 7.039743 2.416232 8.198560 3.746676 8.372528 8.884141 1.395026 2.789888 6.413046 0.000000 5.851125 10.406565 4.708517 7.509515 5.462544 4.198723 5.587499 6.476428 6.276006 2.415987 7.821612 3.746516 7.656703 8.337841 2.789612 1.394805 6.319001 2.415954 0.000000 6.877982 11.284179 4.967339 7.926145 5.985001 5.017201 6.432970 7.210934 7.221803 2.789861 8.589647 4.243920 8.598982 9.206300 2.415896 2.416101 6.875561 1.394691 1.394990 0.000000 3.753202 6.726128 3.210915 4.361729 2.585783 1.017497 2.039234 2.820551 3.022958 2.554404 4.104092 2.077789 4.245964 4.677663 3.838377 2.520840 3.016888 4.772045 3.793683 4.754063 0.000000 5.973854 3.085333 5.533962 2.426779 3.822001 4.569137 3.394343 2.162808 3.877445 6.727643 1.087794 5.465839 3.397058 2.147946 7.606439 7.303742 2.666553 8.862232 8.603604 9.306938 4.910725 0.000000 3.057617 3.095761 5.549092 5.965130 6.147117 4.587859 3.391373 3.877990 2.158094 6.743833 3.400802 5.488938 1.088070 2.153626 7.927973 6.982481 5.335842 9.137990 8.330744 9.315358 5.118359 4.291627 0.000000 6.303543 9.568515 2.587202 5.889749 4.744363 4.015345 5.132072 5.620345 6.053799 2.167320 6.885846 2.704862 7.244126 7.606577 1.086935 3.408861 5.217394 2.142146 3.876369 3.392703 4.383896 7.486966 8.054806 0.000000 3.960802 8.467142 3.883839 6.361098 4.435936 2.563114 3.790774 4.843160 4.315608 2.179242 6.083692 2.725671 5.672934 6.432380 3.415696 1.086315 5.047237 3.875231 2.128230 3.383558 2.095773 6.961550 6.312158 4.330882 0.000000 7.878101 11.776044 4.869143 7.915218 6.362940 5.756813 7.082073 7.662413 7.981687 3.400427 9.013139 4.619700 9.286270 9.746739 2.154321 3.875898 7.144925 1.086010 3.400078 2.153814 5.776768 9.620421 10.061874 2.462011 4.961162 0.000000 6.175756 10.886953 5.650434 8.244253 6.112710 4.847534 6.168942 7.094420 6.754732 3.400554 8.398765 4.620051 8.114094 8.848437 3.875752 2.154536 6.998089 3.399888 1.086155 2.153778 4.300010 9.196499 8.727047 4.962496 2.441970 4.296574 0.000000 7.835797 12.343176 6.031786 8.908457 6.925551 6.074716 7.491034 8.257315 8.265896 3.875989 9.639765 5.330048 9.647327 10.265018 3.400204 3.400319 7.873786 2.153983 2.154240 1.086128 5.750885 10.341109 10.346956 4.286395 4.273860 2.480645 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.03634 0.97072 0.99924 0.77264 1.06117 0.69918 0.39291 0.83665 0.02507 0.01948 0.02746 1.03550 0.96634 0.70610 1.07757 1.06015 0.25857 0.82600 0.83924 0.00813 0.03349 0.02415 1.13247 0.85921 0.97158 0.85450 1.31854 1.01997 1.05675 0.42654 0.36999 0.21293 1.13228 0.85945 0.95021 0.87375 1.22614 1.01410 1.23876 0.44011 0.20872 0.46457 1.13249 0.85917 0.97303 0.85858 1.05100 1.29952 1.04050 0.24138 0.43911 0.33715 1.15907 0.83112 0.81362 0.74978 0.94640 1.21011 0.98649 0.11993 0.49370 0.18372 1.17428 0.81384 0.76121 0.31505 0.84286 0.93930 0.82798 -0.01906 -0.23991 0.15246 1.17425 0.81380 0.76196 0.37315 0.93495 0.90853 0.81637 -0.16821 -0.05074 0.21909 1.17446 0.81379 0.74217 0.74266 0.91203 0.84568 0.81037 0.14707 0.01680 0.29163 1.17428 0.81385 0.76021 0.40690 0.91523 0.83574 0.89971 -0.07417 0.07595 -0.11389 1.17435 0.81390 0.75607 0.55248 0.92747 0.95105 0.75328 -0.01144 0.11504 0.19323 1.17448 0.81391 0.79422 0.21648 0.91336 0.74675 0.85801 0.11428 0.17048 0.06613 1.17437 0.81396 0.76091 0.49757 0.91358 0.95075 0.76431 -0.09249 0.13552 0.18072 1.17445 0.81398 0.74408 0.68636 0.81397 0.94703 0.80968 0.02237 0.11668 0.28636 1.17436 0.81399 0.75583 0.54285 0.92075 0.80224 0.90419 0.04330 0.20764 0.19347 1.17434 0.81398 0.75279 0.54225 0.93699 0.81813 0.88282 0.12747 0.20129 0.13055 1.17451 0.81380 0.80430 0.20069 0.83684 0.88609 0.76883 0.13247 0.13571 0.13869 1.17438 0.81411 0.75668 0.51182 0.93202 0.80668 0.88787 0.06090 0.20166 0.08154 1.17437 0.81410 0.75585 0.50851 0.92062 0.80796 0.89822 -0.01370 0.20294 0.17683 1.17440 0.81412 0.75908 0.50849 0.94270 0.79519 0.88197 0.14830 0.15861 0.04901 0.49139 0.17398 0.51187 0.20202 0.51383 0.20739 0.51490 0.21193 0.52083 0.23676 0.51991 0.24288 0.52039 0.24462 0.52006 0.24278 0.47497 0.13128 0.0940 -0.9609 3.0231 3.1735 -124.8072 -130.2678 -149.2419 -2.0272 -1.4734 5.9121 9.9651 4.5045 -14.4696 -2.0272 -1.4734 5.9121 -333.5621 -205.7435 19.7255 -71.0935 -61.1996 4.9894 -113.5952 -55.9129 -7.8377 -23.0674 -8878.8755 -2206.1513 -586.0878 -142.1697 -11.8837 -351.3695 1.4485 30.8911 5.9213 -2084.6952 -1742.5614 -549.3655 43.5333 26.3576 -93.8663 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 0 483.96363999999977 AuxInfo=1/0/N:20,18,19,15,16,11,13,10,14,8,9,7,12,17,2,1,6,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:29IIO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s1s7;;s8;s3s6s10;s9;s2s11s13;s10;s10;s4s5s8;s15;s16;s18s19;s6;s11;s13;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.066819 0.000000 3.251088 7.076115 0.000000 6.846994 5.506398 5.935090 0.000000 5.897145 6.777671 4.688426 2.309962 0.000000 3.419968 6.412051 2.352094 4.253130 2.688811 0.000000 3.149071 5.005328 2.896794 3.736346 2.967330 1.408693 0.000000 4.463748 4.435728 4.073361 2.404274 2.451217 2.463797 1.442835 0.000000 2.142292 4.431971 3.122107 4.853752 4.375844 2.494846 1.428153 2.451735 0.000000 4.524889 8.730529 2.430493 6.206654 4.219831 2.458998 3.802688 4.836061 4.559952 0.000000 4.956309 3.098232 5.046502 2.729014 3.681985 3.767071 2.492041 1.419028 2.832916 6.159342 0.000000 3.452221 7.292023 1.263465 5.379469 3.765947 1.419395 2.502989 3.661200 3.163232 1.500595 4.873002 0.000000 3.039816 3.096283 4.296397 5.012714 5.157595 3.776725 2.472456 2.822266 1.411514 5.932405 2.444264 4.496102 0.000000 4.383643 2.147384 5.118164 4.129157 4.875241 4.265527 2.858301 2.439154 2.447767 6.606895 1.402182 5.194905 1.413437 0.000000 5.394200 9.730232 2.868572 7.264280 5.367213 3.727859 4.974082 5.991238 5.616540 1.419477 7.265084 2.496992 6.943740 7.659373 0.000000 5.108850 9.286243 3.702438 6.342105 4.119046 2.899303 4.288224 5.191323 5.158268 1.420116 6.572967 2.566880 6.539159 7.139978 2.452660 0.000000 5.659764 5.581537 4.740063 1.393193 1.266641 2.883716 2.534763 1.481751 3.816234 4.897590 2.496281 4.070492 4.302745 3.784303 6.035867 5.030078 0.000000 6.576869 11.078181 4.270645 8.269360 6.225634 4.896366 6.225584 7.190583 6.922491 2.453272 8.518668 3.802932 8.279436 8.982603 1.409093 2.829264 7.066060 0.000000 6.345587 10.692871 4.870362 7.475799 5.191802 4.301396 5.694887 6.541980 6.557951 2.453647 7.939537 3.850074 7.945166 8.546526 2.826802 1.411543 6.232274 2.449903 0.000000 6.992689 11.516511 5.100664 8.364077 6.151473 5.128594 6.529888 7.428921 7.328188 2.834312 8.816963 4.333655 8.721553 9.377283 2.447161 2.449146 7.152091 1.415847 1.414383 0.000000 4.360266 6.888800 3.196535 3.827058 1.869325 1.034531 2.055671 2.589199 3.344106 2.609368 3.997651 2.095220 4.514258 4.767727 3.924282 2.648519 2.454017 4.905586 3.962586 4.922620 0.000000 6.043566 3.191703 5.984685 2.324611 3.932911 4.627235 3.468807 2.165430 3.923926 6.974887 1.091588 5.764699 3.443481 2.183310 8.069006 7.320340 2.676441 9.280793 8.640974 9.536909 4.681438 0.000000 3.057351 3.157330 4.857409 6.073979 6.230187 4.659363 3.456352 3.913958 2.169676 6.640082 3.432432 5.214803 1.092157 2.178814 7.575792 7.288099 5.393776 8.914426 8.672938 9.404942 5.469792 4.348014 0.000000 5.358907 9.530464 2.523426 7.457742 5.800957 4.025760 5.077605 6.101482 5.573098 2.164700 7.262535 2.656687 6.806121 7.547990 1.094983 3.434430 6.290200 2.189534 3.921438 3.449155 4.405013 8.083025 7.370302 0.000000 4.862616 8.754398 4.038463 5.831194 3.617497 2.601380 3.862503 4.677681 4.765003 2.189669 6.031845 2.810187 6.095874 6.630294 3.449756 1.095646 4.511074 3.924375 2.170555 3.437244 2.199811 6.753546 6.873536 4.341773 0.000000 7.360661 11.881088 4.928529 9.143855 7.177237 5.856957 7.137685 8.099318 7.776119 3.444859 9.394019 4.670133 9.101094 9.823107 2.173612 3.924575 7.986341 1.095315 3.442721 2.180963 5.913725 10.151404 9.693298 2.526495 5.019615 0.000000 6.987208 11.237012 5.831834 7.841801 5.532234 4.959137 6.302283 7.057646 7.192055 3.445082 8.446903 4.737778 8.554737 9.106362 3.922080 2.174802 6.644038 3.442945 1.095334 2.179679 4.488187 9.095838 9.294372 5.016644 2.494178 4.348493 0.000000 8.011962 12.599181 6.172400 9.295743 7.063050 6.199773 7.605052 8.472625 8.410062 3.929998 9.870549 5.429218 9.806649 10.457321 3.439858 3.441179 8.121324 2.181928 2.179604 1.095686 5.938923 10.564466 10.483688 4.358152 4.339495 2.513397 2.510434 0.000000 7.608453 6.466440 6.492350 0.994772 2.364925 4.754318 4.477537 3.257642 5.697802 6.454377 3.716318 5.828980 5.962282 5.118018 7.470327 6.460301 1.958097 8.348486 7.462024 8.345166 4.146363 3.276358 7.033532 7.742868 5.969352 9.211553 7.749246 9.206493 0.000000 0.2915438 0.0868392 0.0702846 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 9316 NPrTT= 47388 LenC2= 8337 LenP2D= 27191. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T EigKep= 5.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -840.787969607232 -840.205416903372 0.582552703860 -840.762882882053 -0.557465978681 -841.100658001596 -0.337775119543 -841.107740782952 -0.007082781356 -841.121816367749 -0.014075584797 -841.123540824899 -0.001724457150 -841.123942165605 -0.000401340706 -841.123960181126 -0.000018015522 -841.123962400736 -0.000002219610 -841.123962975663 -0.000000574927 -841.123963066997 -0.000000091334 -841.123963108036 -0.000000041040 -841.123963116780 -0.000000008744 -841.123963118056 -0.000000001276 -841.123963118110 -0.000000000054 -841.123963118158 -0.000000000048 -841.123963118127 0.000000000031 -841.123963118 18 8.224728501932e+02 -4.700729383657e+03 1.663606010320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063473. IVT= 166448 IEndB= 166448 NGot= 939524096 MDV= 643857444 LenX= 643857444 LenY= 643808603 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.69970610e-02 -3.78030142e-01 1.18936850e+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 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008634622 0.009012336 0.000054620 0.021628037 0.001097682 -0.001575196 0.023300084 -0.002515978 -0.033416073 0.022486157 -0.010670207 -0.014191599 -0.029410017 -0.008460669 0.017818691 -0.011178656 0.005702844 0.008458317 -0.035354452 0.002353790 -0.006571601 0.023084143 -0.005267644 -0.003648028 0.010384294 0.009642979 -0.002682712 -0.002088650 -0.000318588 0.015790394 0.017328181 -0.007877659 0.000442475 0.012647032 0.003111912 0.009038117 0.010828105 0.014381759 -0.002036291 -0.007122482 -0.002530469 0.001391478 -0.005979956 -0.007935644 -0.012278891 -0.005616406 0.006234233 0.013550862 -0.002491422 0.004600347 -0.000623116 -0.004665227 -0.004323086 -0.006658166 -0.003257033 0.005323613 0.009034975 -0.012761539 0.000229877 0.004978481 -0.006994043 -0.004482849 0.001582818 -0.001205225 -0.004477857 -0.001243568 0.000934790 0.003052409 -0.000269605 0.006219819 -0.000166608 -0.003760074 0.006393920 0.003202856 0.000856188 -0.004069857 -0.003177371 -0.003672542 -0.001783160 0.003110180 0.005350989 -0.006390085 -0.000052827 0.002051328 -0.006231729 -0.008799363 0.002227730 0.035354452 0.010347090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.151167864846 -841.151188212859 -0.000020348014 -841.151187638157 0.000000574702 -841.151188343164 -0.000000705007 -841.151188364726 -0.000000021562 -841.151188374839 -0.000000010112 -841.151188375047 -0.000000000209 -841.151188375016 0.000000000031 -841.151188375040 -0.000000000024 -841.151188375 9 8.212522968311e+02 -4.647434134111e+03 1.637563418852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063473. IVT= 166448 IEndB= 166448 NGot= 939524096 MDV= 643857444 LenX= 643857444 LenY= 643808603 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836349 -18.795048 -18.749746 -14.044924 -10.068503 -10.017111 -9.994909 -9.978617 -9.976032 -9.962317 -9.950009 -9.946013 -9.930555 -9.923953 -9.922217 -9.920533 -9.918630 -9.917225 -1.045069 -0.965529 -0.960685 -0.878288 -0.816021 -0.790387 -0.742544 -0.729207 -0.699631 -0.688302 -0.652071 -0.650196 -0.635800 -0.597548 -0.577402 -0.561757 -0.548494 -0.530590 -0.507465 -0.487022 -0.477265 -0.457892 -0.445110 -0.436354 -0.426031 -0.422106 -0.413372 -0.400324 -0.396173 -0.386562 -0.378740 -0.369720 -0.367278 -0.361297 -0.349160 -0.332654 -0.331153 -0.323982 -0.312313 -0.307029 -0.299537 -0.279435 -0.267519 -0.249768 -0.249249 -0.244328 -0.240696 -0.237955 -0.227500 -0.218990 -0.212249 -0.118489 -0.094077 -0.088126 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2.956133 2.973220 2.784092 2.708595 2.672407 2.647498 2.639035 2.496071 2.764143 2.661954 2.304324 2.654155 2.566050 2.722195 2.864818 3.748619 3.123555 4.808216 5.200972 5.207855 2.831591 2.966913 57.391527 57.407285 57.389665 57.408599 57.358922 57.405905 57.390048 57.401253 57.389954 57.391118 57.383804 57.395940 57.381578 57.381086 80.072215 105.853199 105.841403 105.841720 8.212522968311D+02 PT4078.100S 2017-05-25T07:03:25.000+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 I I O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.159132 0.164766 -0.222474 -0.408097 -0.231941 -0.493933 0.431984 0.216868 -0.496658 0.306184 -0.225429 0.131902 -0.099190 -0.414942 -0.358627 -0.380607 0.108079 -0.227659 -0.245698 -0.231875 0.334636 0.286110 0.278782 0.273168 0.242412 0.237209 0.234982 0.237162 0.393754 0.00000 -10.01711 -9.99491 -9.97862 -9.97603 -9.96232 -9.95001 -9.94601 -9.93055 -9.92395 -9.92222 -9.92053 -9.91863 -9.91723 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83635 -18.79505 -18.74975 -14.04492 -10.06850 -10.01711 -9.99491 -9.97862 -9.97603 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.03839 0.96787 1.00358 0.75524 1.06257 0.71563 0.39054 0.83847 0.02610 0.01727 0.02985 1.03671 0.96209 0.70407 1.07225 1.05281 0.29849 0.83743 0.83487 0.00819 0.03368 0.02694 1.13253 0.85914 0.97581 0.86445 1.30830 1.02262 1.04110 0.41590 0.34934 0.24029 1.13234 0.85939 0.95264 0.89179 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0.23566 0.09182 1.17462 0.81383 0.80363 0.24190 0.82295 0.85703 0.76160 0.10335 0.10977 0.16682 1.17441 0.81414 0.75567 0.53073 0.92824 0.75267 0.92508 0.06282 0.24074 0.04333 1.17441 0.81413 0.75544 0.52528 0.91104 0.75473 0.93939 -0.01742 0.24153 0.13765 1.17444 0.81415 0.75930 0.52691 0.93947 0.74107 0.91328 0.14031 0.23686 -0.02155 0.47075 0.16116 0.50804 0.19522 0.51086 0.21341 0.51002 0.21687 0.51550 0.24335 0.51527 0.25098 0.51536 0.25263 0.51529 0.25108 0.46905 0.13516 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 I I O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.154488 0.132469 -0.209484 -0.426447 -0.291336 -0.497104 0.510976 0.097946 -0.466938 0.266206 -0.220044 0.092541 -0.102968 -0.371543 -0.329834 -0.345195 0.144494 -0.227822 -0.236170 -0.224243 0.368096 0.296739 0.275725 0.273114 0.241150 0.233749 0.232006 0.233638 0.395791 0.00000 -3.98989216e-01 -8.75794955e-01 1.07344382e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0141 -2.2260 2.7284 3.6644 -126.3638 -135.8327 -145.5505 -2.5916 -0.1511 -1.6549 9.5519 0.0830 -9.6349 -2.5916 -0.1511 -1.6549 -377.3840 -210.8961 64.3662 -61.4666 -59.2719 9.2535 -120.8614 -71.4830 29.8295 -15.5042 -9269.9007 -2145.5670 -788.1708 -61.4561 165.2681 -244.9119 206.1045 248.1533 316.8206 -2194.8487 -1777.8926 -554.7728 49.3373 116.6974 -60.3395 0 -841.1511884 5.826E-9 3.18E-5 7.1015681,0.0617081,-7.1632762,-1.9268278,-0.1123026,-1.2304016 C01 [X(C14H9I2N1O3)] -0.3989892 -0.875795 1.0734438 @ -0.000011415 -0.000000326 -0.000015486 0.000011651 0.000005357 -0.000001435 -0.000004304 -0.000001480 0.000031306 0.000037407 -0.000052215 -0.000001959 0.000088164 0.000034390 -0.000050388 -0.000028710 -0.000000159 -0.000008862 0.000106325 -0.000003183 -0.000019643 -0.000065614 0.000045317 0.000020698 -0.000110777 -0.000036614 0.000025361 0.000007838 0.000015983 0.000038103 0.000037714 -0.000008408 0.000004942 0.000014369 -0.000020517 -0.000044002 0.000043277 -0.000005752 -0.000003226 -0.000001584 0.000031364 -0.000016055 -0.000010899 -0.000007264 -0.000005863 0.000018018 -0.000014020 -0.000038601 -0.000143329 0.000016377 0.000050310 0.000003420 -0.000002450 -0.000004433 -0.000000988 -0.000004003 0.000012026 -0.000006119 -0.000010586 0.000001274 0.000023465 0.000015432 0.000005043 -0.000003191 0.000014996 0.000004790 -0.000003394 -0.000001583 -0.000008367 0.000002617 -0.000008989 0.000001299 -0.000007821 -0.000002228 0.000016980 -0.000003296 -0.000009517 0.000002477 -0.000000737 0.000001051 -0.000002416 -0.000001080 -0.000007904 -0.000002622 0.000008995 0.000016932 0.000008749 483.96363999999977 AuxInfo=1/0/N:20,18,19,15,16,11,13,10,14,8,9,7,12,17,2,1,6,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:29IIO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s1s7;;s8;s3s6s10;s9;s2s11s13;s10;s10;s4s5s8;s15;s16;s18s19;s6;s11;s13;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000055474 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H9I2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 483.96363999999977 0 1 AuxInfo=1/0/N:20,18,19,15,16,11,13,10,14,8,9,7,12,17,2,1,6,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:29IIO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s1s7;;s8;s3s6s10;s9;s2s11s13;s10;s10;s4s5s8;s15;s16;s18s19;s6;s11;s13;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29184.inp" -scrdir="/scratch/" chk=000055474-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 000055474 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 29 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000055 0.075672 0.020168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.006465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.4672488591 220 506 220 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.96363999999977 AuxInfo=1/0/N:20,18,19,15,16,11,13,10,14,8,9,7,12,17,2,1,6,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:29IIO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s1s7;;s8;s3s6s10;s9;s2s11s13;s10;s10;s4s5s8;s15;s16;s18s19;s6;s11;s13;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.066819 0.000000 3.251088 7.076116 0.000000 6.846994 5.506399 5.935091 0.000000 5.897145 6.777672 4.688426 2.309962 0.000000 3.419968 6.412050 2.352094 4.253130 2.688811 0.000000 3.149071 5.005329 2.896795 3.736347 2.967330 1.408692 0.000000 4.463748 4.435728 4.073361 2.404274 2.451217 2.463797 1.442835 0.000000 2.142292 4.431971 3.122107 4.853752 4.375844 2.494846 1.428152 2.451735 0.000000 4.524889 8.730529 2.430492 6.206654 4.219831 2.458998 3.802688 4.836060 4.559951 0.000000 4.956309 3.098233 5.046502 2.729015 3.681985 3.767071 2.492041 1.419028 2.832915 6.159341 0.000000 3.452221 7.292023 1.263465 5.379469 3.765946 1.419395 2.502989 3.661200 3.163232 1.500595 4.873001 0.000000 3.039817 3.096284 4.296397 5.012714 5.157595 3.776724 2.472456 2.822266 1.411514 5.932404 2.444263 4.496101 0.000000 4.383643 2.147384 5.118164 4.129158 4.875240 4.265526 2.858300 2.439153 2.447767 6.606894 1.402182 5.194904 1.413436 0.000000 5.394200 9.730233 2.868572 7.264280 5.367213 3.727860 4.974082 5.991238 5.616540 1.419478 7.265084 2.496992 6.943740 7.659373 0.000000 5.108850 9.286243 3.702438 6.342105 4.119045 2.899303 4.288224 5.191323 5.158268 1.420116 6.572967 2.566880 6.539158 7.139977 2.452660 0.000000 5.659764 5.581537 4.740062 1.393193 1.266641 2.883716 2.534763 1.481751 3.816234 4.897590 2.496280 4.070492 4.302744 3.784303 6.035867 5.030078 0.000000 6.576869 11.078182 4.270645 8.269360 6.225634 4.896367 6.225584 7.190583 6.922491 2.453273 8.518668 3.802933 8.279436 8.982603 1.409094 2.829264 7.066060 0.000000 6.345587 10.692871 4.870361 7.475798 5.191801 4.301396 5.694886 6.541980 6.557951 2.453648 7.939537 3.850074 7.945165 8.546525 2.826802 1.411543 6.232273 2.449903 0.000000 6.992689 11.516511 5.100664 8.364077 6.151473 5.128595 6.529888 7.428921 7.328188 2.834313 8.816963 4.333656 8.721553 9.377282 2.447161 2.449146 7.152091 1.415847 1.414384 0.000000 4.360267 6.888801 3.196535 3.827057 1.869325 1.034531 2.055672 2.589200 3.344106 2.609368 3.997651 2.095219 4.514258 4.767727 3.924282 2.648519 2.454017 4.905586 3.962586 4.922620 0.000000 6.043566 3.191704 5.984685 2.324612 3.932911 4.627234 3.468807 2.165429 3.923925 6.974886 1.091588 5.764698 3.443481 2.183310 8.069006 7.320340 2.676440 9.280793 8.640973 9.536909 4.681438 0.000000 3.057351 3.157329 4.857410 6.073979 6.230187 4.659362 3.456352 3.913958 2.169676 6.640082 3.432431 5.214803 1.092157 2.178814 7.575792 7.288100 5.393776 8.914427 8.672938 9.404942 5.469792 4.348013 0.000000 5.358907 9.530464 2.523426 7.457741 5.800956 4.025760 5.077605 6.101481 5.573098 2.164699 7.262534 2.656687 6.806120 7.547989 1.094983 3.434430 6.290199 2.189534 3.921438 3.449155 4.405013 8.083024 7.370301 0.000000 4.862617 8.754398 4.038463 5.831194 3.617497 2.601380 3.862503 4.677682 4.765004 2.189669 6.031845 2.810187 6.095874 6.630294 3.449757 1.095646 4.511075 3.924376 2.170554 3.437244 2.199811 6.753546 6.873537 4.341773 0.000000 7.360662 11.881089 4.928529 9.143856 7.177237 5.856958 7.137686 8.099318 7.776119 3.444859 9.394019 4.670133 9.101094 9.823107 2.173612 3.924576 7.986342 1.095315 3.442722 2.180964 5.913725 10.151404 9.693298 2.526495 5.019615 0.000000 6.987207 11.237012 5.831833 7.841800 5.532234 4.959137 6.302283 7.057646 7.192054 3.445082 8.446903 4.737778 8.554736 9.106361 3.922080 2.174802 6.644038 3.442946 1.095334 2.179680 4.488187 9.095837 9.294372 5.016644 2.494177 4.348494 0.000000 8.011962 12.599181 6.172399 9.295743 7.063050 6.199773 7.605052 8.472625 8.410062 3.929998 9.870549 5.429219 9.806649 10.457321 3.439858 3.441180 8.121324 2.181928 2.179605 1.095686 5.938923 10.564466 10.483688 4.358152 4.339495 2.513397 2.510434 0.000000 7.608453 6.466440 6.492351 0.994771 2.364925 4.754319 4.477538 3.257642 5.697802 6.454378 3.716318 5.828980 5.962281 5.118018 7.470328 6.460301 1.958098 8.348487 7.462024 8.345167 4.146363 3.276357 7.033531 7.742868 5.969352 9.211554 7.749246 9.206493 0.000000 C14H9I2NO3 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 0 483.96363999999977 AuxInfo=1/0/N:20,18,19,15,16,11,13,10,14,8,9,7,12,17,2,1,6,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:29IIO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s1s7;;s8;s3s6s10;s9;s2s11s13;s10;s10;s4s5s8;s15;s16;s18s19;s6;s11;s13;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2915438 0.0868392 0.0702846 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= 9316 NPrTT= 47388 LenC2= 8337 LenP2D= 27191. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T EigKep= 5.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -840.835595733195 -840.338842934490 0.496752798706 -840.765792445769 -0.426949511279 -840.803162357077 -0.037369911309 -841.139012133080 -0.335849776003 -841.143284406424 -0.004272273344 -841.149024204060 -0.005739797636 -841.150557074432 -0.001532870372 -841.150894747839 -0.000337673407 -841.151151119563 -0.000256371724 -841.151165333622 -0.000014214058 -841.151167618268 -0.000002284646 -841.151167982529 -0.000000364262 -841.151168002535 -0.000000020006 -841.151168008048 -0.000000005512 -841.151168008441 -0.000000000393 -841.151168008510 -0.000000000069 -841.151168008523 -0.000000000013 -841.151168009 18 8.212522877635e+02 -4.647434468539e+03 1.637563763907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063829. IVT= 166804 IEndB= 166804 NGot= 939524096 MDV= 643857088 LenX= 643857088 LenY= 643808247 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523582 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906015. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.16D-14 1.11D-09 XBig12= 8.23D+02 9.38D+00. AX will form 90 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.16D-14 1.11D-09 XBig12= 2.05D+02 2.79D+00. 87 vectors produced by pass 2 Test12= 1.16D-14 1.11D-09 XBig12= 8.94D-01 1.67D-01. 87 vectors produced by pass 3 Test12= 1.16D-14 1.11D-09 XBig12= 8.43D-04 3.30D-03. 80 vectors produced by pass 4 Test12= 1.16D-14 1.11D-09 XBig12= 2.39D-07 5.01D-05. 22 vectors produced by pass 5 Test12= 1.16D-14 1.11D-09 XBig12= 2.33D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.11D-09 XBig12= 4.24D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 456 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.504 3.141 207.237 6.258 -14.817 121.155 630.553 6.829 397.953 27.307 -57.802 250.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2348.100S 2017-05-25T07:13:30.000+02:00 -18.83635 -18.79505 -18.74974 -14.04491 -10.06850 -10.01710 -9.99490 -9.97861 -9.97603 -9.96231 -9.95000 -9.94601 -9.93056 -9.92397 -9.92223 -9.92054 -9.91864 -9.91723 -1.04507 -0.96552 -0.96068 -0.87828 -0.81602 -0.79039 -0.74254 -0.72920 -0.69963 -0.68831 -0.65207 -0.65019 -0.63579 -0.59754 -0.57740 -0.56176 -0.54849 -0.53059 -0.50746 -0.48702 -0.47726 -0.45789 -0.44511 -0.43635 -0.42603 -0.42211 -0.41337 -0.40032 -0.39617 -0.38656 -0.37874 -0.36972 -0.36728 -0.36129 -0.34916 -0.33266 -0.33115 -0.32398 -0.31232 -0.30702 -0.29953 -0.27943 -0.26752 -0.24976 -0.24926 -0.24431 -0.24070 -0.23794 -0.22749 -0.21898 -0.21224 -0.11849 -0.09407 -0.08813 -0.06933 -0.05817 -0.05035 -0.02882 -0.00020 0.01722 0.03000 0.03675 0.04376 0.04888 0.04955 0.05902 0.07608 0.08936 0.09554 0.10301 0.11245 0.12308 0.12904 0.13580 0.14346 0.15041 0.15651 0.15934 0.17765 0.18420 0.19015 0.19888 0.20486 0.21945 0.23016 0.23842 0.24088 0.25384 0.25536 0.26366 0.27013 0.28179 0.28735 0.29086 0.30297 0.31672 0.32368 0.33121 0.33415 0.33902 0.34433 0.34816 0.35477 0.36226 0.36593 0.37044 0.37242 0.37815 0.38684 0.39063 0.39239 0.39834 0.41147 0.41326 0.41531 0.42295 0.43153 0.43772 0.44728 0.45521 0.45771 0.46271 0.47497 0.48569 0.49268 0.50487 0.52040 0.52961 0.56460 0.57579 0.58546 0.58996 0.60680 0.61224 0.61662 0.62361 0.63827 0.65331 0.65952 0.69194 0.70868 0.71793 0.74191 0.75592 0.75700 0.78000 0.78415 0.78903 0.81074 0.82757 0.85955 0.87372 0.89016 0.90540 0.91557 0.92443 0.93504 0.95392 0.95886 0.98003 0.98190 0.99479 1.02415 1.04819 1.06995 1.09156 1.11138 1.13701 1.14622 1.16416 1.17744 1.18639 1.23924 1.26723 1.28436 1.31637 1.38360 1.47099 1.48720 1.57975 1.69178 1.71088 12.81461 13.81101 22.23078 22.30736 22.45696 22.48457 22.53332 22.54219 22.56546 22.58035 22.64367 22.65528 22.65743 22.66964 22.75036 22.76239 31.52056 41.43691 41.51651 41.56214 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 I I O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.154616 0.132523 -0.209507 -0.426425 -0.291305 -0.497202 0.511149 0.097971 -0.467065 0.266188 -0.220022 0.092524 -0.102974 -0.371631 -0.329849 -0.345139 0.144409 -0.227793 -0.236157 -0.224248 0.368044 0.296759 0.275711 0.273121 0.241124 0.233736 0.232005 0.233647 0.395789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I I O O O N C C C C C C C C C C C C C C 0.154616 0.132523 -0.209507 -0.030636 -0.291305 -0.129158 0.511149 0.097971 -0.467065 0.266188 0.076737 0.092524 0.172737 -0.371631 -0.056728 -0.104015 0.144409 0.005943 -0.004152 0.009399 0.00000 -4.50343131e-01 1.10432982e+00 -8.10073244e-01 3.71503543e+02 3.14065623e+00 2.07236680e+02 6.25802534e+00 -1.48174741e+01 1.21155435e+02 -1.8510 0.0005 0.0006 0.0007 2.2481 5.3064 20.1111 26.7016 32.9134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0865 26.6936 32.9051 61.3455 83.0550 89.0402 107.8969 116.1306 130.7043 138.2575 168.8554 172.6616 200.7884 247.0707 300.5788 324.0215 338.7773 365.7112 400.1869 405.9259 420.8289 458.9172 488.3678 540.5041 556.2160 591.3780 612.9255 613.8964 635.0289 673.1045 678.8952 695.2983 701.2345 733.1488 777.7055 785.9061 795.8622 833.3494 858.0585 891.6606 895.1478 924.4650 943.5562 988.1194 990.3104 1007.0391 1021.6837 1025.8227 1070.1462 1088.4360 1112.2401 1124.5723 1174.3369 1189.5363 1202.0805 1251.3759 1274.7358 1317.8932 1319.4449 1359.5310 1372.7627 1387.2157 1429.2009 1435.7597 1468.6029 1482.0878 1536.8688 1566.2000 1582.0214 1609.0322 1613.5143 1624.4076 3129.5711 3137.6258 3149.0530 3160.0633 3170.9796 3179.7928 3193.1831 3325.3486 3531.4659 9.5823 6.6522 4.7603 7.9114 18.7727 12.8517 8.2386 11.1959 8.7526 11.9143 5.6927 4.7787 14.0276 6.8361 7.5113 8.2449 7.6446 7.1386 4.0361 4.5938 4.5888 4.1452 4.9327 4.4558 4.6804 1.2694 5.4291 6.3883 6.8643 4.2653 4.9936 6.4907 1.5762 2.4674 2.4720 5.7828 2.8739 5.9753 1.2720 2.6457 1.7568 1.4115 1.4736 1.6177 3.7300 1.3428 2.9834 3.9122 2.8248 1.6960 2.2148 2.5194 1.0600 1.1167 1.7142 3.7422 2.2372 2.0493 1.3298 9.7699 3.9677 9.2442 3.3981 2.3602 2.4274 2.3546 4.7411 7.3612 5.8774 6.8383 7.4324 3.5396 1.0851 1.0884 1.0926 1.0962 1.1012 1.0932 1.0929 1.0775 1.0643 0.0023 0.0028 0.0030 0.0175 0.0763 0.0600 0.0565 0.0890 0.0881 0.1342 0.0956 0.0839 0.3332 0.2459 0.3998 0.5100 0.5169 0.5625 0.3808 0.4460 0.4788 0.5144 0.6932 0.7670 0.8531 0.2616 1.2017 1.4185 1.6309 1.1386 1.3560 1.8488 0.4567 0.7814 0.8809 2.1044 1.0725 2.4449 0.5518 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