Gaussian 09 GINC-KIMIK2102 CBGUSER 000151772 EM64L-G09RevD.01 2-Sep-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 232.10609999999986 0 1 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4467.inp" -scrdir="/scratch/" chk=000151772.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151772 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 11 12 9 24 10 25 13 29 14 17 11 14 15 14 17 27 10 11 18 12 19 20 13 21 22 23 16 26 17 28 1.4369 1.4446 1.4128 0.9723 1.4274 0.9717 1.41 0.9723 1.2329 1.2273 1.4351 1.4147 1.3901 1.4013 1.3862 1.0162 1.5141 1.519 1.0968 1.5226 1.0931 1.0966 1.5228 1.0961 1.0926 1.095 1.3346 1.0797 1.4768 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 9 10 13 11 11 14 14 14 17 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 7 7 9 1 1 1 10 10 13 4 4 4 12 12 22 5 5 7 7 7 16 15 15 17 6 6 8 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 29 14 15 15 17 27 27 10 11 18 11 18 18 9 12 19 12 19 19 7 9 20 9 20 20 10 13 21 13 21 21 12 22 23 22 23 23 7 8 8 16 26 26 17 28 28 8 16 16 109.1407 107.4677 109.0491 107.2838 119.945 119.9457 120.1094 126.7954 116.4982 116.7065 112.3111 112.6317 108.417 101.9721 109.7028 111.726 110.2919 107.9493 107.7407 102.0948 113.8806 114.6914 108.9605 106.5474 108.0998 112.4588 109.2224 111.4052 105.9204 108.1486 106.744 113.2881 112.3759 109.9842 108.2645 108.7497 108.4363 112.79 110.1731 108.333 123.7355 121.11 115.1545 124.0519 117.927 118.0209 119.257 122.0079 118.735 124.4779 120.8902 114.6319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 12 11 11 11 24 24 24 25 25 25 29 29 29 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 27 27 14 14 27 27 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 1 10 10 10 21 21 21 7 7 26 26 15 15 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 7 9 20 10 13 21 10 11 18 9 12 19 12 22 23 1 9 20 1 9 20 5 8 5 8 16 26 16 26 5 7 5 7 6 16 6 16 3 12 19 3 12 19 3 12 19 1 7 20 1 7 20 1 7 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 17 28 17 28 6 8 6 8 -132.9413 -11.3766 108.4687 -12.7729 108.9726 -132.7205 174.7272 60.2703 -63.891 -61.9358 48.8333 173.2121 179.2336 -57.8924 59.7075 -147.7537 94.3496 -29.8697 32.246 -85.6507 150.13 0.1131 -179.9565 -179.8866 0.0439 179.9493 -0.1978 -0.051 179.8018 179.9083 -0.0241 -0.0711 179.9965 179.9862 0.0066 -0.0344 179.9861 -43.4173 -157.953 77.8471 77.3937 -37.142 -161.3419 -164.0601 81.4042 -42.7957 151.3107 -89.3756 33.628 30.723 150.0367 -86.9597 -86.3732 32.9404 155.944 -84.7238 156.89 31.47 31.523 -86.8632 147.7168 155.1791 36.7929 -88.6272 62.5781 -57.8074 -178.9945 179.6658 59.2804 -61.9068 -53.6411 -174.0266 64.7863 0.0319 179.9461 -179.8208 0.0934 -179.9894 -0.009 0.0936 -179.926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 174 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= 8001 NPrTT= 41434 LenC2= 7306 LenP2D= 24597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.64D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00478 0.00689 0.00822 0.00921 0.01432 0.01537 0.01560 0.01576 0.01654 0.01768 0.01983 0.02255 0.02343 0.02765 0.03594 0.03858 0.04358 0.04538 0.05080 0.05503 0.05674 0.05937 0.06126 0.06454 0.06590 0.06842 0.07172 0.07804 0.08534 0.10948 0.11182 0.13541 0.14266 0.15215 0.15563 0.15674 0.15994 0.16324 0.17023 0.17752 0.17930 0.19473 0.21909 0.22300 0.22538 0.23361 0.24055 0.24994 0.25259 0.27418 0.30032 0.30723 0.31045 0.33122 0.33983 0.34099 0.34211 0.34226 0.34397 0.34517 0.35614 0.35768 0.36098 0.36856 0.39181 0.39906 0.41287 0.42497 0.43521 0.44191 0.44911 0.45775 0.47140 0.50764 0.52775 0.53608 0.56514 0.58111 0.86955 0.89428 RFO step: Lambda=-4.12361014D-07. 1 2 3 0.00179530 0.00000128 0.00000000 0.00000087 0.00000038 0.00000038 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 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.72479 2.82963 2.73589 1.89492 2.74512 1.88586 2.77215 1.87030 2.40965 2.38443 2.85080 2.65718 2.63503 2.62748 2.72529 1.93808 2.93701 2.95379 2.09550 2.91160 2.09666 2.08965 2.90209 2.08005 2.10178 2.09918 2.59831 2.06911 2.76065 2.05995 1.90757 1.84826 1.85604 1.91200 2.01359 2.13312 2.13489 2.22243 2.02887 2.03183 1.89866 1.96756 1.94490 1.80000 1.93193 1.91575 1.92191 1.90769 1.92999 1.79663 1.94198 1.96147 1.90587 1.88380 1.91302 1.95478 1.87750 1.92875 1.82695 1.94276 1.83770 1.96658 1.95097 1.93218 1.87369 1.93021 1.94676 1.93652 1.88388 1.89264 2.12941 2.15033 2.00342 2.12205 1.99946 2.16167 2.11113 2.11298 2.05901 2.08810 2.22275 1.97233 -2.06097 0.06798 2.16956 -0.42228 1.70709 -2.48156 2.95598 0.97070 -1.19251 0.52534 2.48696 -1.62801 2.91636 -1.25189 0.85595 -3.06710 1.13051 -0.99221 0.01538 -2.07019 2.09027 -0.07628 3.07240 3.12449 -0.01001 -3.08081 0.06560 -0.00242 -3.13920 -3.12081 0.01360 0.00907 -3.13971 3.13492 -0.00435 0.00505 -3.13421 -0.60671 -2.63908 1.53962 1.48595 -0.54642 -2.65091 -2.74924 1.50158 -0.60291 2.35195 -1.83275 0.26026 0.30735 2.40583 -1.78434 -1.75202 0.34646 2.43948 -1.44454 2.72495 0.53589 0.59794 -1.51575 2.57837 2.68902 0.57532 -1.61374 0.91202 -1.19894 3.01280 2.95829 0.84733 -1.22412 -1.12567 3.04656 0.97511 0.01261 -3.14108 -3.13426 -0.00477 3.13498 -0.00915 0.00512 -3.13901 -0.00004 -0.00012 -0.00001 -0.00001 0.00011 0.00013 -0.00003 0.00000 0.00007 0.00003 -0.00011 -0.00011 0.00008 -0.00002 0.00001 -0.00001 -0.00009 0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00014 0.00012 0.00002 -0.00003 -0.00002 0.00004 0.00005 0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00006 0.00001 0.00001 0.00002 -0.00005 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00004 0.00002 -0.00004 -0.00003 0.00007 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00002 0.00004 0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00006 0.00004 0.00000 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00008 -0.00015 -0.00009 -0.00002 0.00014 0.00004 -0.00003 0.00000 0.00002 -0.00004 -0.00013 -0.00004 0.00006 0.00005 -0.00007 0.00001 -0.00018 0.00012 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00004 -0.00004 0.00009 -0.00001 0.00007 -0.00012 -0.00021 0.00001 0.00003 0.00001 -0.00006 0.00002 -0.00015 0.00012 -0.00003 -0.00001 -0.00005 -0.00006 0.00012 0.00003 -0.00010 -0.00019 0.00023 0.00004 0.00003 -0.00004 0.00015 -0.00010 0.00011 -0.00014 0.00008 -0.00009 0.00008 -0.00001 0.00019 -0.00005 -0.00014 -0.00004 -0.00005 0.00002 0.00003 -0.00004 0.00004 -0.00001 0.00009 -0.00014 0.00005 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00007 -0.00001 -0.00005 -0.00065 -0.00079 -0.00090 0.00062 0.00060 0.00066 0.00081 0.00091 0.00091 0.00055 0.00044 0.00042 0.00009 0.00002 0.00005 0.00006 0.00018 0.00032 -0.00044 -0.00032 -0.00018 -0.00026 0.00009 0.00024 0.00059 0.00017 0.00037 -0.00036 -0.00016 -0.00004 -0.00040 0.00012 -0.00024 0.00016 -0.00003 0.00000 -0.00019 -0.00046 -0.00022 -0.00021 -0.00052 -0.00028 -0.00027 -0.00046 -0.00022 -0.00021 0.00058 0.00061 0.00057 0.00066 0.00069 0.00064 0.00053 0.00056 0.00052 0.00002 0.00002 0.00023 -0.00015 -0.00016 0.00005 -0.00011 -0.00012 0.00009 0.00036 0.00039 0.00040 0.00042 0.00045 0.00046 0.00016 0.00018 0.00019 -0.00012 0.00002 -0.00034 -0.00020 0.00010 0.00030 -0.00004 0.00017 -0.00005 -0.00029 -0.00015 0.00011 0.00035 0.00021 -0.00002 0.00002 0.00016 0.00001 -0.00026 -0.00021 0.00019 -0.00006 0.00008 -0.00001 -0.00034 0.00026 0.00003 0.00010 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00008 -0.00004 -0.00008 0.00002 0.00008 0.00004 0.00022 -0.00004 0.00004 0.00000 -0.00005 -0.00005 -0.00019 0.00025 0.00055 0.00010 0.00011 -0.00020 -0.00030 -0.00029 0.00010 0.00008 -0.00053 0.00018 -0.00010 0.00033 -0.00024 0.00004 -0.00006 -0.00005 0.00031 -0.00001 0.00013 -0.00040 0.00006 0.00030 -0.00014 0.00002 -0.00013 0.00004 0.00005 -0.00017 0.00010 0.00011 -0.00001 -0.00011 0.00012 -0.00007 -0.00035 0.00042 0.00009 -0.00016 0.00007 0.00006 -0.00002 -0.00004 -0.00101 -0.00119 -0.00122 0.00112 0.00134 0.00119 0.00046 0.00032 0.00053 -0.00170 -0.00139 -0.00128 0.00098 0.00072 0.00092 -0.00151 -0.00137 -0.00153 -0.00184 -0.00170 -0.00186 0.00029 -0.00048 0.00061 -0.00015 0.00027 0.00077 -0.00008 0.00043 -0.00118 -0.00040 -0.00078 -0.00001 -0.00138 0.00107 -0.00177 0.00068 -0.00017 -0.00040 -0.00084 0.00010 -0.00013 -0.00057 -0.00048 -0.00071 -0.00116 0.00140 0.00110 0.00146 0.00082 0.00052 0.00088 0.00141 0.00111 0.00146 -0.00071 -0.00047 -0.00063 -0.00046 -0.00023 -0.00039 -0.00031 -0.00008 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-0.00228 -0.00202 -0.00204 0.00003 -0.00039 0.00085 0.00044 0.00044 0.00114 -0.00044 0.00026 -0.00122 -0.00080 -0.00067 -0.00025 -0.00123 0.00104 -0.00177 0.00049 -0.00063 -0.00062 -0.00106 -0.00042 -0.00041 -0.00084 -0.00094 -0.00093 -0.00137 0.00198 0.00171 0.00202 0.00148 0.00121 0.00152 0.00194 0.00167 0.00198 -0.00068 -0.00046 -0.00040 -0.00062 -0.00039 -0.00034 -0.00042 -0.00020 -0.00014 0.00104 0.00120 0.00111 0.00119 0.00135 0.00126 0.00099 0.00115 0.00106 0.00072 0.00064 -0.00006 -0.00013 0.00154 -0.00094 0.00162 -0.00086 2.72482 2.82919 2.73565 1.89501 2.74562 1.88611 2.77210 1.87031 2.40983 2.38440 2.85041 2.65693 2.63529 2.62748 2.72530 1.93807 2.93649 2.95416 2.09552 2.91166 2.09663 2.08967 2.90213 2.08006 2.10174 2.09919 2.59819 2.06903 2.76066 2.05996 1.90772 1.84819 1.85605 1.91196 2.01365 2.13313 2.13478 2.22240 2.02853 2.03221 1.89918 1.96766 1.94496 1.79974 1.93176 1.91549 1.92190 1.90758 1.92969 1.79684 1.94192 1.96176 1.90577 1.88373 1.91307 1.95460 1.87790 1.92865 1.82716 1.94235 1.83795 1.96683 1.95069 1.93216 1.87352 1.93028 1.94684 1.93631 1.88402 1.89274 2.12950 2.15008 2.00358 2.12200 1.99908 2.16209 2.11125 2.11279 2.05907 2.08823 2.22272 1.97223 -2.06264 0.06599 2.16744 -0.42053 1.70903 -2.47971 2.95725 0.97193 -1.19106 0.52419 2.48602 -1.62886 2.91743 -1.25115 0.85692 -3.06855 1.12932 -0.99343 0.01310 -2.07221 2.08822 -0.07626 3.07202 3.12534 -0.00958 -3.08037 0.06674 -0.00287 -3.13894 -3.12203 0.01280 0.00840 -3.13996 3.13369 -0.00331 0.00328 -3.13372 -0.60734 -2.63970 1.53856 1.48553 -0.54683 -2.65175 -2.75018 1.50064 -0.60427 2.35393 -1.83104 0.26229 0.30883 2.40704 -1.78282 -1.75008 0.34813 2.44146 -1.44522 2.72450 0.53549 0.59733 -1.51615 2.57803 2.68859 0.57512 -1.61388 0.91306 -1.19774 3.01391 2.95948 0.84868 -1.22286 -1.12468 3.04770 0.97617 0.01333 -3.14045 -3.13432 -0.00490 3.13652 -0.01009 0.00674 -3.13987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000034 0.008216 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.911476e-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 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 11 12 9 24 10 25 13 29 14 17 11 14 15 14 17 27 10 11 18 12 19 20 13 21 22 23 16 26 17 28 1.4419 1.4974 1.4478 1.0027 1.4527 0.998 1.467 0.9897 1.2751 1.2618 1.5086 1.4061 1.3944 1.3904 1.4422 1.0256 1.5542 1.5631 1.1089 1.5408 1.1095 1.1058 1.5357 1.1007 1.1122 1.1108 1.375 1.0949 1.4609 1.0901 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 9 10 13 11 11 14 14 14 17 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 7 7 9 1 1 1 10 10 13 4 4 4 12 12 22 5 5 7 7 7 16 15 15 17 6 6 8 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 29 14 15 15 17 27 27 10 11 18 11 18 18 9 12 19 12 19 19 7 9 20 9 20 20 10 13 21 13 21 21 12 22 23 22 23 23 7 8 8 16 26 26 17 28 28 8 16 16 109.2956 105.8976 106.3434 109.5493 115.3701 122.2189 122.3204 127.3358 116.2456 116.4154 108.7854 112.7329 111.4345 103.1325 110.6916 109.7643 110.1171 109.3026 110.5801 102.939 111.2675 112.384 109.1981 107.9337 109.6079 112.0006 107.5728 110.5092 104.6767 111.3121 105.2924 112.6768 111.7825 110.7055 107.3546 110.5931 111.5414 110.9546 107.9386 108.4402 122.0063 123.2051 114.7874 121.5842 114.5605 123.8547 120.9591 121.0647 117.9727 119.6394 127.3542 113.0063 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 12 12 12 11 11 11 24 24 24 25 25 25 29 29 29 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 27 27 14 14 27 27 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 1 10 10 10 21 21 21 7 7 26 26 15 15 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 7 9 20 10 13 21 10 11 18 9 12 19 12 22 23 1 9 20 1 9 20 5 8 5 8 16 26 16 26 5 7 5 7 6 16 6 16 3 12 19 3 12 19 3 12 19 1 7 20 1 7 20 1 7 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 17 28 17 28 6 8 6 -118.0852 3.8949 124.3069 -24.1946 97.8089 -142.1831 169.3652 55.6172 -68.3257 30.0996 142.4925 -93.2779 167.0951 -71.7279 49.0426 -175.7319 64.7734 -56.8497 0.8813 -118.6133 119.7636 -4.3706 176.0358 179.0199 -0.5737 -176.5174 3.7585 -0.1389 -179.8629 -178.8091 0.779 0.5198 -179.8921 179.6175 -0.2492 0.2896 -179.5772 -34.7619 -151.2082 88.2136 85.1387 -31.3076 -151.8857 -157.5197 86.0341 -34.5441 134.7569 -105.0089 14.912 17.6098 137.844 -102.235 -100.3835 19.8507 139.7717 -82.7659 156.1283 30.7041 34.2596 -86.8462 147.7296 154.0692 32.9634 -92.4607 52.2552 -68.6942 172.6205 169.4977 48.5483 -70.137 -64.4959 174.5548 55.8695 0.7224 -179.9708 -179.5799 -0.2731 179.6213 -0.5244 0.2936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.10609999999986 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585991 0.000000 2.998380 2.727335 0.000000 2.795470 5.689067 4.734733 0.000000 4.109137 3.320455 5.027584 6.662892 0.000000 6.097231 6.707551 8.378556 7.221398 4.609277 0.000000 2.337590 3.199809 4.334757 4.465809 2.336370 4.065201 0.000000 4.654365 4.755697 6.505264 6.551249 2.295370 2.313909 2.377042 0.000000 2.369677 1.412816 2.414372 4.287623 3.554781 6.237399 2.456144 4.515701 0.000000 2.368877 2.431644 1.427407 3.752531 4.838943 7.506096 3.609394 5.872038 1.514137 0.000000 1.436893 2.440314 2.921366 4.016700 2.824225 5.499879 1.435137 3.707411 1.519020 2.356743 0.000000 1.444556 3.625827 2.386470 2.377570 5.166363 7.198956 3.446402 5.820248 2.361550 1.522568 2.347890 0.000000 2.403314 4.510511 3.724361 1.410025 6.035611 7.122413 3.959126 6.181710 3.143944 2.543681 3.305439 1.522768 0.000000 3.601383 3.539671 5.164366 5.871890 1.232852 3.616842 1.414723 1.401281 3.337911 4.663954 2.467388 4.738341 5.354532 0.000000 2.695846 4.245148 5.182179 3.903258 3.575600 3.539873 1.390115 2.708507 3.241245 4.191968 2.446173 3.678781 3.658879 2.430429 0.000000 3.996505 5.289691 6.492309 4.877233 4.082215 2.355487 2.406510 2.410186 4.439288 5.487566 3.696418 4.986138 4.792119 2.849568 1.334612 0.000000 4.915338 5.566162 7.155421 6.251247 3.594228 1.227328 2.838039 1.386222 5.050297 6.309934 4.272913 6.028833 6.063975 2.492416 2.426648 1.476794 0.000000 2.864676 2.044011 3.343103 4.186623 3.984116 5.848830 2.577978 4.435768 1.096750 2.148304 2.177998 2.770547 2.997161 3.513239 2.962861 4.021471 4.736272 0.000000 3.326132 2.893520 2.045292 4.059576 5.708249 8.160300 4.460059 6.647083 2.197166 1.093096 3.344016 2.214393 2.716723 5.510251 4.890482 6.124852 7.004225 2.441885 0.000000 2.060626 2.567400 2.859029 4.838741 2.478366 5.969834 2.073249 3.938475 2.173879 2.839640 1.096577 2.986310 4.199990 2.575901 3.299490 4.438491 4.760926 3.063759 3.890132 0.000000 2.049527 4.408604 2.487286 2.586670 5.882165 8.076508 4.312612 6.672296 3.294108 2.188683 3.139627 1.096118 2.158978 5.552405 4.574352 5.866886 6.909493 3.830056 2.776417 3.508519 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85934 0.94281 0.91316 1.04894 1.15201 1.24035 0.22405 0.31519 0.38656 1.13229 0.85945 0.94668 0.89945 1.09041 1.02943 1.34747 0.28205 0.28440 0.49804 1.13228 0.85947 0.94471 0.90544 1.21365 1.21966 1.03290 0.44089 0.41554 0.23437 1.13229 0.85951 0.94370 0.90401 1.35987 0.97345 1.13495 0.51605 0.18283 0.40446 1.13246 0.85922 0.96990 0.84934 1.29682 1.04882 1.05955 0.42420 0.22237 0.37454 1.13247 0.85921 0.97327 0.83946 1.09693 1.27339 1.02987 0.22984 0.41802 0.36492 1.15910 0.83106 0.82488 0.68420 0.97739 0.99217 1.15844 0.07878 0.05991 0.39963 1.15915 0.83106 0.83373 0.70739 0.98214 1.01353 1.14650 0.13718 0.13150 0.43374 1.17430 0.81403 0.74452 0.51851 0.92144 0.77532 0.91466 0.11334 0.06782 0.14215 1.17433 0.81404 0.74493 0.53979 0.89262 0.81664 0.88717 0.13013 0.02721 0.12920 1.17434 0.81399 0.75133 0.54755 0.78520 0.85695 0.93864 0.01921 0.16848 0.14204 1.17438 0.81393 0.75027 0.53990 0.78994 0.91410 0.87932 0.06765 0.03360 0.16803 1.17431 0.81418 0.74669 0.59778 0.96306 0.80583 0.86425 0.24610 0.06060 0.12247 1.17439 0.81438 0.79176 0.11371 0.85430 0.87346 0.80326 0.16135 0.06824 0.15021 1.17434 0.81412 0.77083 0.38547 1.00682 0.84078 0.77273 0.03615 0.04105 0.19664 1.17427 0.81414 0.74617 0.54751 0.90282 0.93718 0.82558 -0.02264 0.18139 0.24382 1.17445 0.81412 0.79471 0.21529 0.91072 0.85796 0.76392 0.07983 0.11510 0.15427 0.52130 0.23550 0.51903 0.20507 0.51410 0.17935 0.51476 0.18989 0.52599 0.28272 0.52147 0.26161 0.49374 0.14208 0.49824 0.13655 0.51492 0.19177 0.48423 0.15227 0.51009 0.22558 0.49866 0.14966 -2.5130 -3.1992 -2.6859 4.8749 -119.6504 -102.9370 -97.6565 17.4798 5.2308 8.3483 -12.9025 3.8110 9.0915 17.4798 5.2308 8.3483 -65.5324 -70.4073 6.7438 11.0078 10.3691 10.6272 -2.9796 8.7248 -22.6480 -31.7468 -4179.7194 -1300.5595 -308.4379 357.9534 116.0610 77.7646 55.8559 -12.1033 -1.4389 -873.3947 -610.6168 -293.3095 36.1591 6.1249 -14.2754 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 0 232.10609999999986 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.582123 0.000000 3.039611 2.649149 0.000000 2.802325 5.711114 4.852344 0.000000 4.164585 2.771301 5.019095 6.216429 0.000000 6.296865 7.063320 8.648427 6.851359 4.683535 0.000000 2.405295 3.454050 4.563511 4.090775 2.346004 4.115903 0.000000 4.756539 4.818109 6.646662 6.065718 2.345431 2.339178 2.355786 0.000000 2.431097 1.447768 2.465517 4.289708 2.921446 6.393823 2.546709 4.364125 0.000000 2.405229 2.441464 1.452657 3.806184 4.453544 7.629896 3.680093 5.765590 1.554196 0.000000 1.441896 2.507634 3.103038 3.880995 2.744400 5.620564 1.508579 3.718858 1.563077 2.441852 0.000000 1.497377 3.651885 2.442095 2.419584 4.966266 7.275425 3.441101 5.735797 2.421122 1.540753 2.397517 0.000000 2.504420 4.587385 3.777351 1.466958 5.543907 7.021557 3.788724 5.840816 3.196978 2.560632 3.292269 1.535722 0.000000 3.688118 3.480530 5.296028 5.424900 1.275132 3.648881 1.406118 1.390404 3.068662 4.508065 2.463884 4.634282 4.990464 0.000000 2.732295 4.746098 5.446630 3.514624 3.619437 3.656281 1.394400 2.735884 3.630601 4.446700 2.542285 3.750451 3.694454 2.453182 0.000000 4.104195 5.806558 6.779154 4.492074 4.141347 2.441940 2.417274 2.420909 4.795033 5.734831 3.808515 5.079523 4.817661 2.866379 1.374967 0.000000 5.050275 5.917358 7.398939 5.793554 3.698774 1.261785 2.857575 1.442162 5.185067 6.398301 4.363963 6.044316 5.887227 2.538758 2.468053 1.460873 0.000000 3.026734 2.121093 3.395996 4.252084 2.946696 5.917835 2.562334 4.030011 1.108892 2.205238 2.201154 2.892102 3.123094 2.934112 3.491578 4.472290 4.778542 0.000000 3.363264 2.954586 2.115255 4.098846 5.083582 8.149213 4.434258 6.353379 2.213022 1.109502 3.392160 2.215150 2.674088 5.169775 5.126208 6.330173 6.964135 2.427641 0.000000 2.090928 2.546146 3.236555 4.807520 2.674127 5.987982 2.122711 3.973002 2.208426 3.055258 1.105796 3.172967 4.291170 2.690403 3.228687 4.386098 4.772529 3.036435 4.087189 0.000000 2.079212 4.398934 2.533095 2.713005 5.887966 8.190199 4.358278 6.699069 3.351802 2.200947 3.223139 1.100717 2.182968 5.587638 4.575571 5.910277 6.960703 3.945743 2.795056 3.773986 0.000000 2.847958 4.298153 4.151076 2.129958 4.956141 6.291942 3.348216 5.125772 2.898608 2.744652 3.171575 2.194802 1.112212 4.375423 3.309270 4.289279 5.201121 2.460466 2.738878 4.262357 3.108512 0.000000 3.442883 5.101726 3.972768 2.140698 6.408996 8.020652 4.831734 6.838631 3.831854 2.868299 4.220466 2.154823 1.110840 5.963735 4.790377 5.871340 6.913508 3.731935 2.600211 5.174838 2.468886 1.803493 0.000000 3.935582 1.002750 3.562659 6.154989 1.908731 6.448319 3.198517 4.136002 1.974048 3.290260 2.617363 4.301762 5.153189 2.853378 4.574376 5.475575 5.366861 2.405656 3.841727 2.496830 5.114954 4.737343 5.792172 0.000000 3.532706 2.022442 0.997955 5.613748 4.575683 8.607787 4.601575 6.464225 2.402622 1.980402 3.186533 3.204835 4.498801 5.080763 5.677960 6.951015 7.383554 3.370973 2.572717 3.111765 3.459679 4.681467 4.765014 2.918221 0.000000 2.252440 5.040528 5.183588 2.573903 4.445901 4.607036 2.100576 3.826515 3.774688 4.203767 2.669615 3.174238 3.042135 3.396637 1.094924 2.183293 3.487473 3.759275 4.887198 3.430118 3.848519 2.948139 4.136572 5.069523 5.597236 0.000000 5.669288 5.222722 7.308611 7.056605 2.546516 2.528715 3.278112 1.025590 5.005836 6.488228 4.519098 6.616624 6.753723 2.060644 3.761461 3.349594 2.108950 4.644990 7.031645 4.650220 7.594089 5.987017 7.714394 4.414337 7.011358 4.851604 0.000000 4.729216 6.799173 7.552965 4.576707 5.231398 2.738052 3.408543 3.416912 5.696586 6.477109 4.691276 5.632920 5.181900 3.956452 2.150722 1.090077 2.194610 5.351180 7.030782 5.300594 6.373233 4.733736 6.191870 6.526182 7.820334 2.547544 4.265987 0.000000 3.769293 6.482963 5.675910 0.989718 6.924708 7.128332 4.810131 6.584911 5.046447 4.559450 4.756824 3.282400 2.025624 6.080121 4.097796 4.865770 6.173491 4.845603 4.666990 5.729272 3.550418 2.477523 2.353838 6.921878 6.445647 3.218042 7.560709 4.786126 0.000000 0.7592869 0.3356152 0.2485862 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= 189 189 189 189 189 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 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= 8001 NPrTT= 41434 LenC2= 7293 LenP2D= 24500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.03D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -909.461047597540 -909.047200019696 0.413847577845 -909.745184347607 -0.697984327911 -909.847309627660 -0.102125280053 -909.872104652368 -0.024795024708 -909.876427368661 -0.004322716292 -909.876728492060 -0.000301123399 -909.876759330693 -0.000030838632 -909.876765802307 -0.000006471614 -909.876880476648 -0.000114674342 -909.876879074145 0.000001402504 -909.876880867820 -0.000001793675 -909.876880841767 0.000000026053 -909.876880883628 -0.000000041861 -909.876880886920 -0.000000003291 -909.876880886973 -0.000000000054 -909.876880886995 -0.000000000022 -909.876880887029 -0.000000000034 -909.876880887 18 9.073759572144e+02 -4.772038464243e+03 1.634825592296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 2818572288 MDV= 2639539987 LenX= 2639539987 LenY= 2639501910 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.88686809e-01 -1.25866626e+00 -1.05673386e+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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012410122 -0.005286037 0.023741702 -0.014178011 0.019685356 -0.004227052 -0.026287117 0.016617181 -0.006518688 0.005598823 -0.018454835 0.029397573 -0.013032711 0.040398723 0.008443245 0.056969671 -0.002830042 -0.006483572 0.030909387 -0.008062286 -0.000917150 -0.008160248 0.008037429 0.002633038 -0.000168729 -0.000553339 -0.013712109 -0.007592033 -0.001251440 0.002932482 -0.002404143 0.004465645 0.010918377 -0.008885148 -0.025861941 -0.017769151 -0.013028585 0.009879595 -0.009819501 0.007707836 -0.025371371 -0.002838907 -0.024835480 -0.005158800 -0.002713339 0.026872367 0.008752414 -0.001186197 -0.038404017 -0.033375149 -0.003682040 0.005219958 -0.012416241 -0.003266463 -0.004078235 0.000874620 -0.001724963 0.005551318 0.010582722 -0.000913693 -0.006277511 -0.000683384 -0.000554181 0.008056495 0.010340051 -0.010940124 -0.010490382 0.006746858 -0.008878302 0.015876952 0.010687160 -0.000841553 0.006306950 0.005169833 0.015619230 -0.011001124 0.000598946 0.004860316 0.003495270 0.007504192 0.001767990 0.002947796 -0.003287876 -0.000789003 0.000900530 -0.017747985 -0.002537963 0.056969671 0.014652068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -909.927080136284 -909.927096095468 -0.000015959184 -909.927094629325 0.000001466143 -909.927096430896 -0.000001801571 -909.927096457144 -0.000000026248 -909.927096473405 -0.000000016261 -909.927096477356 -0.000000003952 -909.927096477564 -0.000000000207 -909.927096477577 -0.000000000014 -909.927096478 9 9.059924829382e+02 -4.748232957156e+03 1.624106415612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 2818572288 MDV= 2639539987 LenX= 2639539987 LenY= 2639501910 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800246 -18.789249 -18.781308 -18.779132 -18.765899 -18.756382 -14.090381 -14.071194 -10.072355 -10.030330 -10.020827 -9.986551 -9.982410 -9.979963 -9.979193 -9.978321 -9.932794 -1.015426 -0.991892 -0.967883 -0.960857 -0.953928 -0.932604 -0.914523 -0.869009 -0.749256 -0.739755 -0.707261 -0.652758 -0.646488 -0.609095 -0.577593 -0.560782 -0.528308 -0.520283 -0.506217 -0.489266 -0.483924 -0.469757 -0.460973 -0.448158 -0.432137 -0.423771 -0.420018 -0.413924 -0.400602 -0.383508 -0.376951 -0.368590 -0.366286 -0.359980 -0.335879 -0.328916 -0.316515 -0.305529 -0.291179 -0.268342 -0.264432 -0.255480 -0.249506 -0.243220 -0.233730 -0.227176 -0.224939 -0.089930 -0.059833 -0.001823 0.014340 0.035399 0.041901 0.048153 0.058906 0.072834 0.081799 0.089824 0.095098 0.104179 0.109801 0.116104 0.122371 0.129666 0.133786 0.138567 0.143178 0.163816 0.171776 0.178855 0.185182 0.192374 0.199854 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29.117739 29.117417 22.044185 22.043595 15.958570 15.958117 15.959109 15.958246 15.955693 15.958435 15.957791 15.959197 15.953924 2.196969 2.327404 2.534830 2.485424 2.568678 2.627248 2.311440 2.212024 1.745271 1.761299 1.867975 1.740500 1.700394 1.857996 1.666297 1.587856 1.583387 1.471364 1.447570 1.543132 1.638265 1.472462 1.462658 1.479246 1.414917 1.590413 1.904247 1.878479 1.507892 1.588206 1.625280 2.328913 1.694244 1.550407 1.765709 2.065373 2.099716 2.308698 2.045470 2.391985 2.172293 2.228915 2.239459 2.328619 2.124296 2.307169 2.132783 1.848229 2.222206 1.842736 1.998768 1.700063 2.084158 1.949443 1.578526 1.749118 1.706851 1.516661 1.885224 1.883704 1.965182 1.737520 1.609182 1.667672 1.615146 1.836110 2.047217 1.899696 1.859157 2.030244 1.804722 1.761456 1.829311 1.866302 1.286749 1.933787 2.130249 1.882631 1.499063 1.801954 1.746348 2.172049 1.783513 2.012426 1.602876 1.716490 2.239380 1.962470 2.102511 2.524488 2.076649 1.661376 1.980334 2.202292 2.406523 1.687094 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80025 -18.78925 -18.78131 -18.77913 -18.76590 -18.75638 -14.09038 -14.07119 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13240 0.85929 0.94785 0.92206 1.06102 1.15263 1.19498 0.27251 0.33570 0.38134 1.13228 0.85954 0.93743 0.91240 1.13064 0.98083 1.34592 0.37117 0.27205 0.52565 1.13233 0.85946 0.94394 0.91739 1.21745 1.02015 1.20798 0.45450 0.24635 0.44061 1.13236 0.85948 0.94522 0.92197 1.32495 0.96769 1.14060 0.51380 0.21095 0.42652 1.13246 0.85928 0.96203 0.87416 1.25743 1.03231 1.10672 0.44000 0.23822 0.41820 1.13254 0.85915 0.97666 0.85560 1.03960 1.29694 1.03429 0.22984 0.44232 0.37156 1.15920 0.83100 0.82982 0.69528 0.98579 0.98095 1.12365 0.14980 0.04009 0.39280 1.15921 0.83104 0.83320 0.73188 0.98378 0.99792 1.13070 0.13657 0.15144 0.44168 1.17442 0.81406 0.74146 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N C C C C C C C C C H H H H H H H H H H H H -0.259786 -0.467904 -0.440146 -0.443566 -0.320806 -0.238503 -0.188372 -0.397412 -0.195159 -0.137794 -0.074481 -0.049314 -0.363338 0.265870 -0.073274 -0.307221 0.147526 0.239874 0.225513 0.290799 0.288143 0.199576 0.219281 0.396671 0.376966 0.329198 0.363279 0.259420 0.354958 0.00000 -9.94328301e-01 -8.43862148e-01 -1.07773663e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5273 -2.1449 -2.7393 4.3002 -122.3446 -95.0173 -99.1654 14.0162 11.6433 6.8193 -16.8355 10.4918 6.3437 14.0162 11.6433 6.8193 -68.5795 -31.6732 6.2031 -7.2381 22.8779 -6.9684 5.7744 7.6419 -7.6242 -23.8891 -4279.7611 -1298.5242 -284.5340 439.0049 206.5472 124.8812 102.0960 67.2739 18.9530 -809.3079 -637.0438 -291.2080 -11.5741 54.1032 50.9410 0 -909.9270965 8.124E-9 5.76E-5 -12.5167914,7.8004131,4.7163783,10.4206835,8.6564759,5.0699737 C01 [X(C9H12N2O6)] -0.9943283 -0.8438621 -1.0777366 @ -0.000037889 -0.000036220 -0.000108931 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-0.000008105 0.000019182 0.000000984 -0.000005416 232.10609999999986 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000151772 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.10609999999986 0 1 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6021.inp" -scrdir="/scratch/" chk=000151772-Freq.chk nprocshared=8 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 000151772 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000252 0.000076 0.083050 0.023653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.2069448605 194 456 194 64 64 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 0 232.10609999999986 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.582123 0.000000 3.039611 2.649149 0.000000 2.802326 5.711114 4.852345 0.000000 4.164585 2.771301 5.019095 6.216429 0.000000 6.296864 7.063320 8.648427 6.851359 4.683534 0.000000 2.405295 3.454050 4.563510 4.090776 2.346003 4.115903 0.000000 4.756539 4.818109 6.646662 6.065718 2.345432 2.339178 2.355786 0.000000 2.431098 1.447768 2.465516 4.289709 2.921446 6.393823 2.546709 4.364126 0.000000 2.405229 2.441464 1.452657 3.806185 4.453544 7.629896 3.680093 5.765591 1.554196 0.000000 1.441896 2.507634 3.103038 3.880995 2.744400 5.620565 1.508579 3.718858 1.563077 2.441851 0.000000 1.497377 3.651885 2.442095 2.419585 4.966266 7.275426 3.441102 5.735798 2.421122 1.540752 2.397517 0.000000 2.504420 4.587385 3.777352 1.466958 5.543907 7.021557 3.788724 5.840817 3.196978 2.560632 3.292269 1.535723 0.000000 3.688117 3.480530 5.296027 5.424899 1.275132 3.648881 1.406117 1.390405 3.068662 4.508065 2.463884 4.634282 4.990464 0.000000 2.732295 4.746098 5.446630 3.514624 3.619438 3.656281 1.394401 2.735884 3.630602 4.446700 2.542285 3.750451 3.694454 2.453182 0.000000 4.104195 5.806558 6.779154 4.492074 4.141347 2.441940 2.417274 2.420909 4.795033 5.734830 3.808515 5.079524 4.817661 2.866379 1.374967 0.000000 5.050274 5.917357 7.398938 5.793554 3.698773 1.261785 2.857574 1.442161 5.185067 6.398300 4.363962 6.044316 5.887226 2.538757 2.468053 1.460873 0.000000 3.026735 2.121093 3.395997 4.252085 2.946696 5.917835 2.562334 4.030012 1.108892 2.205239 2.201154 2.892102 3.123095 2.934112 3.491578 4.472290 4.778541 0.000000 3.363264 2.954587 2.115255 4.098846 5.083583 8.149214 4.434258 6.353380 2.213022 1.109503 3.392160 2.215150 2.674089 5.169775 5.126208 6.330173 6.964135 2.427642 0.000000 2.090928 2.546147 3.236555 4.807520 2.674127 5.987983 2.122711 3.973002 2.208426 3.055258 1.105796 3.172966 4.291170 2.690403 3.228688 4.386099 4.772529 3.036436 4.087189 0.000000 2.079212 4.398934 2.533095 2.713005 5.887966 8.190199 4.358278 6.699069 3.351802 2.200946 3.223139 1.100717 2.182968 5.587637 4.575571 5.910277 6.960702 3.945743 2.795055 3.773986 0.000000 2.847957 4.298153 4.151076 2.129959 4.956142 6.291942 3.348216 5.125773 2.898609 2.744652 3.171576 2.194802 1.112212 4.375423 3.309270 4.289278 5.201121 2.460466 2.738878 4.262357 3.108512 0.000000 3.442883 5.101726 3.972769 2.140698 6.408996 8.020652 4.831734 6.838631 3.831854 2.868299 4.220466 2.154823 1.110840 5.963735 4.790377 5.871340 6.913507 3.731935 2.600211 5.174838 2.468885 1.803493 0.000000 3.935581 1.002750 3.562659 6.154989 1.908731 6.448319 3.198517 4.136002 1.974047 3.290260 2.617363 4.301762 5.153189 2.853378 4.574375 5.475575 5.366860 2.405656 3.841727 2.496830 5.114953 4.737343 5.792172 0.000000 3.532705 2.022442 0.997954 5.613748 4.575683 8.607786 4.601574 6.464225 2.402621 1.980402 3.186532 3.204834 4.498802 5.080762 5.677960 6.951015 7.383553 3.370973 2.572718 3.111764 3.459678 4.681467 4.765014 2.918221 0.000000 2.252440 5.040528 5.183588 2.573903 4.445901 4.607037 2.100576 3.826516 3.774688 4.203767 2.669615 3.174238 3.042134 3.396637 1.094924 2.183293 3.487473 3.759276 4.887198 3.430119 3.848519 2.948139 4.136571 5.069523 5.597235 0.000000 5.669288 5.222722 7.308610 7.056605 2.546515 2.528715 3.278112 1.025590 5.005836 6.488228 4.519098 6.616623 6.753723 2.060645 3.761461 3.349594 2.108950 4.644989 7.031645 4.650220 7.594089 5.987017 7.714393 4.414336 7.011358 4.851604 0.000000 4.729216 6.799173 7.552966 4.576707 5.231399 2.738052 3.408544 3.416912 5.696587 6.477110 4.691277 5.632921 5.181900 3.956452 2.150722 1.090078 2.194610 5.351181 7.030783 5.300595 6.373234 4.733736 6.191870 6.526182 7.820334 2.547545 4.265987 0.000000 3.769293 6.482963 5.675910 0.989718 6.924708 7.128333 4.810131 6.584912 5.046447 4.559450 4.756824 3.282400 2.025624 6.080121 4.097796 4.865770 6.173491 4.845603 4.666990 5.729273 3.550418 2.477523 2.353838 6.921878 6.445647 3.218042 7.560709 4.786127 0.000000 C9H12N2O6 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 0 232.10609999999986 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,8,7,4,6,3,2,5,1/CRV:1.3,2.3,5.3,9.3,13.1,16.1/rA:29OOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s7s9;s1s10;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7592869 0.3356152 0.2485862 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= 8001 NPrTT= 41434 LenC2= 7293 LenP2D= 24500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.03D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -909.541257341147 -909.079768891786 0.461488449361 -909.634624939708 -0.554856047922 -909.910816981894 -0.276192042187 -909.920904368033 -0.010087386139 -909.926071384690 -0.005167016657 -909.926780241272 -0.000708856583 -909.926944372324 -0.000164131052 -909.926966640865 -0.000022268540 -909.926969688358 -0.000003047493 -909.927065282384 -0.000095594026 -909.927065355900 -0.000000073515 -909.927065610342 -0.000000254442 -909.927065667547 -0.000000057205 -909.927065699739 -0.000000032192 -909.927065701262 -0.000000001523 -909.927065701414 -0.000000000152 -909.927065701454 -0.000000000040 -909.927065701463 -0.000000000009 -909.927065701 19 9.059927066795e+02 -4.748233342759e+03 1.624106625518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 2818572288 MDV= 2639539667 LenX= 2639539667 LenY= 2639501590 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= 18915 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= 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.24D-15 1.11D-09 XBig12= 3.24D+02 9.20D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 1.69D+02 1.96D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 8.50D-01 1.11D-01. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 6.26D-04 2.54D-03. 72 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 1.23D-07 4.06D-05. 10 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 1.49D-11 3.20D-07. 1 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 2.19D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.510 11.108 136.410 6.120 0.280 78.704 313.402 38.248 251.504 26.976 -4.246 135.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1390.800S Sat Sep 2 15:10:29 2017 -18.80023 -18.78925 -18.78131 -18.77913 -18.76588 -18.75638 -14.09038 -14.07119 -10.07235 -10.03033 -10.02082 -9.98655 -9.98240 -9.97996 -9.97920 -9.97832 -9.93278 -1.01542 -0.99189 -0.96788 -0.96085 -0.95393 -0.93260 -0.91452 -0.86901 -0.74925 -0.73976 -0.70726 -0.65276 -0.64649 -0.60910 -0.57759 -0.56078 -0.52831 -0.52028 -0.50622 -0.48927 -0.48393 -0.46976 -0.46097 -0.44816 -0.43214 -0.42377 -0.42002 -0.41392 -0.40060 -0.38351 -0.37695 -0.36859 -0.36629 -0.35998 -0.33588 -0.32891 -0.31651 -0.30552 -0.29117 -0.26834 -0.26443 -0.25548 -0.24950 -0.24322 -0.23372 -0.22717 -0.22494 -0.08993 -0.05983 -0.00182 0.01435 0.03541 0.04191 0.04816 0.05890 0.07283 0.08182 0.08983 0.09511 0.10418 0.10980 0.11610 0.12237 0.12967 0.13379 0.13857 0.14319 0.16383 0.17178 0.17886 0.18519 0.19237 0.19987 0.20938 0.21791 0.22424 0.23376 0.25686 0.26294 0.27026 0.27983 0.28876 0.30107 0.30208 0.32413 0.32636 0.33435 0.33812 0.34536 0.35390 0.35727 0.36321 0.38285 0.39252 0.40509 0.41043 0.42060 0.42807 0.43834 0.44848 0.45616 0.48053 0.49094 0.50497 0.51201 0.52412 0.55004 0.56191 0.58950 0.61191 0.62312 0.63388 0.64941 0.67810 0.69495 0.74036 0.75019 0.75683 0.76207 0.77420 0.78624 0.78876 0.79152 0.80672 0.81538 0.82326 0.84759 0.87485 0.89521 0.91228 0.92077 0.92821 0.93998 0.96694 0.97149 0.97657 0.99004 1.00774 1.03085 1.03915 1.07370 1.08907 1.10735 1.11842 1.14519 1.16239 1.17425 1.20719 1.25815 1.28352 1.31236 1.36478 1.42418 1.50756 1.63539 1.65362 1.68375 1.70224 1.76654 1.80244 22.28250 22.36712 22.41599 22.48140 22.48612 22.54039 22.58410 22.61528 22.66858 31.43211 31.46153 41.45208 41.50541 41.51626 41.54308 41.54448 41.54844 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 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.259926 -0.467873 -0.440165 -0.443549 -0.320825 -0.238512 -0.188536 -0.397391 -0.195517 -0.137679 -0.073713 -0.049411 -0.363465 0.265883 -0.073184 -0.307204 0.147490 0.239902 0.225504 0.290686 0.288169 0.199591 0.219298 0.396670 0.376971 0.329145 0.363266 0.259418 0.354958 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O N N C C C C C C C C C -0.259926 -0.071203 -0.063194 -0.088591 -0.320825 -0.238512 -0.188536 -0.034125 0.044385 0.087825 0.216973 0.238759 0.055423 0.265883 0.255961 -0.047787 0.147490 0.00000 -8.68690241e-01 9.03125985e-01 1.13679232e+00 1.70510003e+02 1.11082823e+01 1.36409539e+02 6.11980796e+00 2.80160660e-01 7.87041114e+01 -9.7962 -0.0009 -0.0007 -0.0006 8.8248 11.7662 39.3090 55.7857 69.4178 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 39.2575 55.7595 69.4097 92.4214 119.9823 162.0755 178.5234 188.1489 195.2813 260.9431 270.3131 285.1846 299.9156 320.2424 369.2162 376.1294 387.1848 427.3091 478.2472 517.5361 519.4491 529.6738 574.9267 612.2877 670.1258 685.4505 686.7473 708.5537 725.0772 748.0368 775.2682 801.1311 818.3115 845.4588 875.9294 941.2232 962.9523 972.5388 988.0911 994.6624 1029.3745 1036.1087 1061.9294 1065.5390 1076.6107 1084.7085 1149.3589 1178.7326 1198.3937 1205.1420 1226.5269 1238.9766 1256.3960 1264.0434 1279.9877 1314.8297 1324.3141 1335.1372 1335.7541 1347.7483 1374.4860 1381.4559 1387.7255 1411.2914 1415.0761 1465.7976 1591.3050 1619.6966 1666.6272 2934.8364 2972.6890 2992.9103 2995.1362 3030.8868 3100.3224 3158.9266 3214.8044 3371.0011 3458.4822 3520.8514 3577.1036 6.3337 7.2298 5.2927 7.2944 4.0146 6.3217 5.3649 7.8085 5.3411 5.6566 1.1551 4.6261 4.7502 8.6253 7.5430 4.8901 8.4487 3.4598 1.8470 1.6000 6.8115 5.5835 5.6309 5.7343 2.4634 1.7574 2.1963 2.2746 4.5888 7.9725 1.8978 3.6145 1.7267 4.7391 3.2712 3.1912 4.9622 2.0658 1.9896 1.6484 3.9001 5.0240 3.6056 3.8299 2.7277 2.5879 3.7919 1.1752 1.2162 2.2135 1.2733 1.2214 1.2343 1.6182 1.2392 1.4197 1.2819 1.5779 1.2987 1.3379 2.2762 1.6738 1.4934 2.5552 1.6013 1.0782 5.0511 8.7575 6.4369 1.0574 1.0852 1.0938 1.0950 1.0866 1.0886 1.0942 1.0961 1.0652 1.0647 1.0772 1.0668 0.0058 0.0132 0.0150 0.0367 0.0341 0.0978 0.1007 0.1629 0.1200 0.2269 0.0497 0.2217 0.2517 0.5212 0.6058 0.4076 0.7462 0.3722 0.2489 0.2525 1.0829 0.9229 1.0966 1.2666 0.6518 0.4865 0.6103 0.6728 1.4214 2.6284 0.6720 1.3668 0.6812 1.9959 1.4788 1.6657 2.7110 1.1512 1.1445 0.9608 2.4348 3.1777 2.3956 2.5620 1.8628 1.7940 2.9513 0.9621 1.0291 1.8941 1.1286 1.1047 1.1480 1.5234 1.1962 1.4460 1.3246 1.6573 1.3653 1.4318 2.5336 1.8821 1.6944 2.9985 1.8892 1.3649 7.5361 13.5362 10.5342 5.3661 5.6502 5.7724 5.7875 5.8811 6.1651 6.4330 6.6741 7.1320 7.5035 7.8678 8.0424 0.9007 0.7442 9.4047 2.4692 5.9960 12.0201 3.5515 5.3103 7.6855 9.6726 157.5570 19.0946 2.3604 5.5837 3.9862 9.7749 13.0015 10.6416 122.6684 71.2357 18.1910 12.6337 34.1151 10.1041 69.1708 21.7340 75.0433 2.4335 13.6576 7.0312 71.4572 20.3230 101.0253 4.0402 6.3013 3.3635 59.9851 31.4362 29.4668 43.9000 60.5346 81.4994 65.7393 42.4792 61.8175 62.5370 32.2140 2.2366 29.0038 35.0306 17.7944 134.2757 2.0734 102.5956 8.8276 46.0477 25.7583 88.6691 17.8709 1.7362 43.2881 44.3985 135.5213 76.9021 13.7873 6.9761 85.8299 242.3619 700.9251 45.1630 17.0073 80.5557 53.3701 12.5257 14.6904 29.6310 0.5180 226.1941 42.8528 61.7440 8.1777 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.09 -0.09 -0.06 -0.05 -0.10 -0.10 0.06 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