Gaussian 09 GINC-KIMIK2131 CBGUSER 000093036 EM64L-G09RevD.01 19-Jun-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 374.9826609999999 0 1 AuxInfo=1/0/N:15,19,17,20,13,14,16,21,18,1,12,11,4,10,6,7,8,9,5,3,2/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,21.4/rA:33BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s4;s3s13;s13;s3s11s15;s5s14;s6s11s12;s11;s1s19;s10s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s19;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8312.inp" -scrdir="/scratch/" chk=000093036.chk nprocshared=8 mem=31GB #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 000093036 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 79 31 16 16 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 78.9183361 30.9737634 15.9949146 15.9949146 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 3 1 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 4 4 5 6 7 8 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 19 19 20 20 5 7 8 9 14 16 13 29 17 18 32 33 21 16 18 19 18 21 31 14 15 22 17 23 16 24 25 26 27 28 20 30 21 1.8627 1.6183 1.6171 1.6171 1.5008 1.4407 1.4346 1.426 0.9725 1.4184 1.2327 0.9809 0.9808 1.228 1.4337 1.4115 1.3893 1.3996 1.388 1.0162 1.5223 1.5112 1.0941 1.5232 1.0958 1.52 1.0967 1.0945 1.0965 1.0922 1.0952 1.3376 1.0777 1.4863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 5 7 7 8 14 13 2 2 2 16 16 18 18 18 21 4 4 4 14 14 15 3 3 3 13 13 17 13 13 13 16 16 24 3 3 3 11 11 15 5 5 5 14 14 27 6 6 11 11 11 20 1 1 19 10 10 12 2 2 2 2 2 2 3 4 5 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 16 29 17 32 33 18 19 19 21 31 31 14 15 22 15 22 22 13 17 23 17 23 23 16 24 25 24 25 25 11 15 26 15 26 26 14 27 28 27 28 28 11 12 12 20 30 30 19 21 21 12 20 20 103.7417 102.8714 115.0038 103.2954 115.3088 114.9813 109.2865 107.3938 118.4475 118.9596 118.9353 121.1629 118.4777 120.3594 127.0767 116.3832 116.5401 109.8941 109.69 107.5295 103.0871 113.2262 113.3617 106.2554 107.9121 106.9471 112.896 112.3346 110.1458 102.4924 109.6665 114.1658 111.1064 111.5064 107.881 109.3222 107.3428 107.2574 112.8208 109.799 110.1156 108.8414 110.0187 108.7009 112.3917 109.0964 107.7204 123.8599 121.0892 115.0509 124.2465 117.4962 118.2553 122.5409 118.6774 118.7816 123.2448 122.2702 114.485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 7 8 9 5 8 9 5 7 9 16 16 16 14 14 14 29 29 29 2 2 2 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 31 31 18 18 31 31 4 4 4 15 15 15 22 22 22 4 4 4 14 14 14 22 22 22 3 3 3 13 13 13 23 23 23 13 13 13 24 24 24 25 25 25 11 11 30 30 1 1 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 5 5 5 7 7 7 8 8 8 14 14 14 16 16 16 13 13 13 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 32 32 32 33 33 33 13 17 23 11 15 26 14 15 22 14 27 28 3 15 26 3 15 26 6 12 6 12 20 30 20 30 6 11 6 11 10 20 10 20 3 17 23 3 17 23 3 17 23 16 24 25 16 24 25 16 24 25 5 27 28 5 27 28 5 27 28 3 11 26 3 11 26 3 11 26 1 21 1 21 10 12 10 12 53.1538 -54.2275 179.9992 175.3506 -77.5859 48.6971 -173.8332 78.4462 -48.0453 -12.7449 108.5973 -132.921 -131.6651 -8.9765 109.3366 176.3109 63.6513 -60.039 -179.9957 -56.4424 61.2891 -147.1283 93.5149 -29.7185 32.8985 -86.4584 150.3083 -0.0321 179.9975 179.9407 -0.0297 179.9835 -0.5401 0.01 179.4864 -179.9541 0.0172 0.0229 179.9942 179.945 0.014 -0.0319 -179.9629 -87.6629 154.244 28.9552 29.2088 -88.8844 145.8269 152.0815 33.9884 -91.3004 83.6302 -158.2794 -37.0985 -33.3859 84.7044 -154.1147 -156.1682 -38.0779 83.103 62.4089 -59.7178 -179.1243 179.5283 57.4016 -62.0049 -54.0065 -176.1332 64.4603 26.8707 147.3671 -89.5757 -90.195 30.3013 153.3586 149.4173 -90.0864 32.9709 -179.9823 0.0236 0.5449 -179.4491 0.0398 179.9716 -179.9659 -0.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11781 NPrTT= 59457 LenC2= 10256 LenP2D= 32596. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.53D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00240 0.00421 0.00628 0.00720 0.00978 0.01420 0.01507 0.01560 0.01669 0.01781 0.01983 0.02138 0.02195 0.02647 0.03006 0.03244 0.03608 0.03640 0.04391 0.04590 0.05318 0.05450 0.05601 0.05710 0.06148 0.06389 0.06819 0.07207 0.07776 0.08071 0.08780 0.10065 0.11166 0.11568 0.12074 0.12862 0.13520 0.14849 0.15546 0.15956 0.16154 0.16328 0.16470 0.17485 0.18018 0.18428 0.19385 0.20225 0.21488 0.22736 0.23076 0.23583 0.24561 0.24776 0.25203 0.25616 0.26621 0.27207 0.29445 0.30117 0.30537 0.32200 0.33352 0.34077 0.34106 0.34184 0.34299 0.34374 0.34427 0.34902 0.36397 0.36456 0.37075 0.38734 0.40057 0.41552 0.42459 0.42783 0.44918 0.45279 0.45892 0.46977 0.48124 0.51231 0.51711 0.52934 0.55872 0.60092 0.70214 0.89275 0.91450 0.93867 RFO step: Lambda=-3.44676622D-07. 1 2 3 0.00104874 0.00000195 0.00000000 0.00000174 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D82 D83 D84 D85 D86 D87 3.67191 3.22151 3.23497 3.27898 2.98134 2.81469 2.76258 2.77611 1.87210 2.80562 2.38593 1.87568 1.87385 2.37801 2.82339 2.67717 2.62620 2.64676 2.71047 1.93798 2.92860 2.91732 2.09564 2.89265 2.08467 2.92061 2.08964 2.08162 2.08595 2.08901 2.08866 2.59724 2.07105 2.77285 1.73447 1.85446 1.99092 1.71671 2.10518 2.01880 1.90979 1.91355 2.13674 2.06584 1.99011 2.02323 2.12169 2.13814 2.24859 2.01747 2.01700 1.83913 1.96048 1.93089 1.80821 1.96336 1.95571 1.85294 1.92590 1.87439 1.97329 1.91304 1.92073 1.78991 1.92538 1.98112 1.91609 1.95200 1.89735 1.88237 1.84763 1.93418 1.98536 1.86644 1.94772 1.88308 1.93433 1.85479 1.95205 1.91893 1.91791 2.13929 2.15967 1.98416 2.11843 2.01995 2.14467 2.10429 2.05052 2.12827 2.10123 2.23353 1.94843 0.84136 -0.93247 3.10555 -3.11486 -1.22784 0.98112 -1.74298 2.75335 0.48575 -0.03862 2.10555 -2.08401 -2.47250 -0.34143 1.77318 3.03063 1.07370 -1.12613 -2.25856 -0.11596 1.96717 -2.83047 1.40905 -0.74938 0.32747 -1.71619 2.40856 -0.01173 -3.14085 3.11335 -0.01577 3.11833 -0.04077 -0.00583 3.11826 -3.10052 0.02844 0.02267 -3.13156 3.12416 -0.01708 0.00097 -3.14027 -1.66245 2.50677 0.35693 0.39979 -1.71418 2.41917 2.51547 0.40150 -1.74833 1.38646 -2.85668 -0.72247 -0.58961 1.45044 -2.69853 -2.71042 -0.67038 1.46384 1.18851 -0.94321 -3.07895 -3.02253 1.12893 -1.00681 -0.87695 -3.00868 1.13877 0.58045 2.64418 -1.52539 -1.46623 0.59751 2.71112 2.70930 -1.51015 0.60347 -3.13889 0.01849 0.02148 -3.10433 0.00793 -3.13405 3.13420 -0.00778 0.00003 -0.00001 -0.00008 -0.00004 -0.00002 0.00005 0.00006 0.00002 0.00002 0.00009 -0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00003 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00009 0.00007 0.00002 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00009 0.00011 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00008 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00007 -0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 0.00010 0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00009 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00001 -0.00008 -0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00006 0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00028 -0.00006 -0.00025 -0.00022 -0.00015 0.00010 0.00001 0.00006 0.00007 -0.00008 -0.00001 -0.00023 0.00007 -0.00035 -0.00008 0.00005 0.00020 -0.00021 0.00004 0.00002 0.00008 0.00000 0.00004 0.00002 0.00015 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00004 -0.00004 -0.00092 0.00056 0.00012 -0.00017 0.00026 0.00002 -0.00004 0.00031 0.00046 0.00039 0.00008 0.00000 -0.00008 0.00013 -0.00030 0.00016 0.00010 -0.00007 0.00010 -0.00009 0.00010 -0.00014 0.00004 0.00011 -0.00008 0.00003 0.00019 -0.00028 -0.00007 -0.00008 -0.00004 0.00003 0.00006 0.00008 -0.00009 -0.00008 0.00015 0.00012 0.00031 -0.00040 -0.00007 0.00003 -0.00014 0.00038 -0.00020 -0.00003 0.00004 0.00003 -0.00006 0.00009 -0.00008 -0.00002 -0.00005 0.00006 -0.00001 0.00008 0.00000 -0.00008 0.00070 0.00080 0.00079 0.00322 0.00229 0.00262 -0.00125 -0.00105 -0.00108 -0.00017 -0.00004 -0.00036 -0.00006 -0.00001 -0.00046 0.00167 0.00174 0.00191 0.00044 0.00088 0.00078 0.00027 0.00036 0.00056 0.00001 0.00010 0.00031 0.00031 -0.00006 0.00057 0.00020 -0.00014 -0.00075 -0.00042 -0.00102 -0.00020 0.00017 -0.00025 0.00012 0.00016 -0.00029 0.00022 -0.00023 0.00035 0.00017 0.00037 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0.00029 -0.00025 -0.00021 -0.00030 0.00001 -0.00029 -0.00038 -0.00007 -0.00048 -0.00057 -0.00026 -0.00024 -0.00035 -0.00022 -0.00022 -0.00033 -0.00021 -0.00020 -0.00031 -0.00019 -0.00014 -0.00024 -0.00042 -0.00006 -0.00016 -0.00034 -0.00026 -0.00036 -0.00054 0.00063 0.00045 0.00072 0.00076 0.00058 0.00085 0.00049 0.00031 0.00058 0.00004 0.00029 0.00089 0.00114 -0.00028 0.00031 -0.00052 0.00006 3.67199 3.22110 3.23517 3.27877 2.98120 2.81452 2.76274 2.77611 1.87213 2.80557 2.38587 1.87565 1.87375 2.37807 2.82301 2.67717 2.62626 2.64690 2.71029 1.93800 2.92858 2.91744 2.09564 2.89269 2.08470 2.92067 2.08966 2.08161 2.08594 2.08901 2.08866 2.59721 2.07110 2.77284 1.73448 1.85357 1.99170 1.71723 2.10457 2.01886 1.90980 1.91352 2.13684 2.06585 1.99028 2.02333 2.12165 2.13808 2.24864 2.01727 2.01713 1.83918 1.96042 1.93105 1.80813 1.96346 1.95556 1.85302 1.92599 1.87453 1.97318 1.91305 1.92054 1.78987 1.92530 1.98099 1.91604 1.95207 1.89756 1.88231 1.84738 1.93438 1.98545 1.86676 1.94742 1.88306 1.93424 1.85461 1.95238 1.91883 1.91793 2.13938 2.15959 1.98414 2.11841 2.01989 2.14473 2.10418 2.05055 2.12835 2.10129 2.23353 1.94837 0.84203 -0.93216 3.10593 -3.10976 -1.22354 0.98556 -1.74664 2.74969 0.48242 -0.03791 2.10622 -2.08341 -2.47329 -0.34228 1.77193 3.03392 1.07708 -1.12261 -2.25826 -0.11530 1.96769 -2.83017 1.40965 -0.74869 0.32822 -1.71515 2.40970 -0.01116 -3.14066 3.11346 -0.01604 3.11767 -0.04222 -0.00601 3.11729 -3.10020 0.02915 0.02264 -3.13121 3.12410 -0.01768 0.00126 -3.14051 -1.66265 2.50647 0.35694 0.39950 -1.71456 2.41910 2.51499 0.40093 -1.74859 1.38622 -2.85703 -0.72269 -0.58983 1.45011 -2.69874 -2.71063 -0.67069 1.46365 1.18837 -0.94345 -3.07937 -3.02259 1.12878 -1.00715 -0.87722 -3.00904 1.13823 0.58108 2.64463 -1.52467 -1.46547 0.59809 2.71197 2.70979 -1.50984 0.60404 -3.13885 0.01878 0.02237 -3.10319 0.00764 -3.13375 3.13368 -0.00772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000031 0.005428 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.308391e-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 R31 R32 R33 R34 1 2 2 2 2 3 3 4 4 5 6 7 8 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 19 19 20 20 5 7 8 9 14 16 13 29 17 18 32 33 21 16 18 19 18 21 31 14 15 22 17 23 16 24 25 26 27 28 20 30 21 1.9431 1.7047 1.7119 1.7352 1.5777 1.4895 1.4619 1.4691 0.9907 1.4847 1.2626 0.9926 0.9916 1.2584 1.4941 1.4167 1.3897 1.4006 1.4343 1.0255 1.5497 1.5438 1.109 1.5307 1.1032 1.5455 1.1058 1.1015 1.1038 1.1055 1.1053 1.3744 1.096 1.4673 -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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 5 7 7 8 14 13 2 2 2 16 16 18 18 18 21 4 4 4 14 14 15 3 3 3 13 13 17 13 13 13 16 16 24 3 3 3 11 11 15 5 5 5 14 14 27 6 6 11 11 11 20 1 1 19 10 10 12 2 2 2 2 2 2 3 4 5 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 16 29 17 32 33 18 19 19 21 31 31 14 15 22 15 22 22 13 17 23 17 23 23 16 24 25 24 25 25 11 15 26 15 26 26 14 27 28 27 28 28 11 12 12 20 30 30 19 21 21 12 20 20 99.3775 106.2529 114.0715 98.3601 120.6178 115.6686 109.4228 109.6381 122.4259 118.3639 114.0248 115.9227 121.5642 122.5062 128.8349 115.5922 115.5653 105.3745 112.3271 110.632 103.6029 112.4923 112.0542 106.1659 110.346 107.3944 113.061 109.6089 110.0495 102.5545 110.3162 113.5096 109.784 111.8415 108.7102 107.8516 105.8614 110.8201 113.7528 106.9392 111.596 107.8926 110.8289 106.2718 111.844 109.9464 109.8883 122.5722 123.74 113.6837 121.3769 115.7346 122.8805 120.567 117.4861 121.9411 120.3914 127.972 111.6366 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 D82 D83 D84 D85 D86 7 8 9 5 8 9 5 7 9 16 16 16 14 14 14 29 29 29 2 2 2 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 31 31 18 18 31 31 4 4 4 15 15 15 22 22 22 4 4 4 14 14 14 22 22 22 3 3 3 13 13 13 23 23 23 13 13 13 24 24 24 25 25 25 11 11 30 30 1 1 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 5 5 5 7 7 7 8 8 8 14 14 14 16 16 16 13 13 13 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 17 17 17 32 32 32 33 33 33 13 17 23 11 15 26 14 15 22 14 27 28 3 15 26 3 15 26 6 12 6 12 20 30 20 30 6 11 6 11 10 20 10 20 3 17 23 3 17 23 3 17 23 16 24 25 16 24 25 16 24 25 5 27 28 5 27 28 5 27 28 3 11 26 3 11 26 3 11 26 1 21 1 21 10 12 10 48.2065 -53.4266 177.9348 -178.4684 -70.3498 56.2139 -99.8652 157.7552 27.8314 -2.213 120.639 -119.4048 -141.664 -19.5625 101.5958 173.6423 61.5183 -64.5224 -129.4062 -6.6438 112.7104 -162.1741 80.7328 -42.9361 18.7624 -98.3307 138.0005 -0.6718 -179.9574 178.382 -0.9036 178.667 -2.3357 -0.3342 178.6631 -177.6465 1.6295 1.2987 -179.4253 179.0012 -0.9785 0.0558 -179.924 -95.2512 143.6272 20.4508 22.9065 -98.215 138.6085 144.1261 23.0045 -100.1719 79.4381 -163.6758 -41.3944 -33.7819 83.1041 -154.6144 -155.2959 -38.4098 83.8716 68.0968 -54.042 -176.4109 -173.1781 64.6831 -57.6858 -50.2458 -172.3846 65.2465 33.2573 151.5006 -87.3981 -84.0087 34.2346 155.3359 155.2314 -86.5253 34.576 -179.8449 1.0593 1.2306 -177.8652 0.4541 -179.5681 179.5765 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.9826609999999 AuxInfo=1/0/N:15,19,17,20,13,14,16,21,18,1,12,11,4,10,6,7,8,9,5,3,2/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,21.4/rA:33BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s4;s3s13;s13;s3s11s15;s5s14;s6s11s12;s11;s1s19;s10s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s19;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.819833 0.000000 5.153362 4.311796 0.000000 7.813619 6.263650 3.061360 0.000000 4.952887 1.618322 2.802509 4.772401 0.000000 5.952628 7.880406 4.124945 5.149997 6.663777 0.000000 3.633155 1.617057 4.557398 6.630636 2.545018 7.441159 0.000000 6.117632 1.617127 5.171858 6.393003 2.529828 8.838697 2.536280 0.000000 5.232084 1.500788 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4.859745 2.440542 3.900723 0.000000 6.921725 6.710795 3.343591 2.695473 5.637139 2.912473 5.921172 7.205749 8.043303 6.634006 3.047134 4.545229 2.225613 3.398520 1.101545 2.206538 4.389903 3.276649 4.179431 5.230615 5.481970 2.759179 4.122161 1.793780 0.000000 6.153781 6.044862 2.121961 3.004363 5.048788 2.485088 5.220088 7.085062 7.045078 6.016793 2.100413 3.927047 2.900978 3.023357 2.205201 1.103836 4.345935 2.587995 3.292896 4.443293 4.801690 3.962848 3.429042 3.080219 2.438845 0.000000 5.330695 2.824713 2.715053 4.242912 2.143235 5.892858 2.613590 2.977095 4.356386 7.062103 3.947381 6.019854 2.886632 2.196450 3.191472 3.456408 1.105456 5.245175 3.652570 4.748462 5.951205 2.868531 3.101325 2.774596 4.249100 4.464878 0.000000 7.055901 3.422122 3.436537 3.798364 2.084572 6.951642 3.983933 3.529645 4.680491 8.769321 5.271815 7.512096 2.802350 2.172344 3.871347 4.340274 1.105270 6.538966 5.231504 6.439714 7.609372 2.484728 2.545079 3.801319 4.813155 5.118294 1.809684 0.000000 8.759921 7.142374 3.938215 0.990670 5.635979 4.896941 6.918332 7.738579 8.292908 8.887771 4.904929 6.762389 2.029228 3.282014 2.709952 3.517144 4.491555 5.386612 5.945297 7.208238 7.673156 2.433675 3.364831 3.624606 2.505172 3.372396 4.910584 4.521593 0.000000 3.051920 3.467549 2.259804 5.221626 3.514716 4.460434 2.004589 4.391213 4.563368 4.610219 2.110711 3.821725 4.142085 3.322219 3.533841 2.663443 3.342305 3.414841 1.095951 2.173835 3.496670 4.761794 4.128605 3.291634 4.454077 3.550947 2.865028 4.419169 5.869853 0.000000 5.011561 8.310897 5.638825 7.244936 8.151624 2.548033 6.743755 9.025110 9.327803 2.518611 3.280161 1.025534 6.649445 6.836423 5.183433 4.522729 7.520899 2.062603 3.753954 3.329584 2.092493 7.364206 7.610446 5.114991 5.065521 4.576198 6.977074 8.436158 7.307537 4.846863 0.000000 2.804040 2.351624 4.192011 7.053931 3.547720 6.828929 0.992569 2.938394 3.195166 5.711735 4.501589 5.782661 5.852426 4.768662 5.587419 4.984326 4.004806 5.706691 3.251258 3.509337 4.959705 6.177215 5.438991 5.107713 6.597570 5.900057 3.441791 4.895203 7.795309 2.425356 6.775628 0.000000 6.461712 2.322728 5.885540 7.638188 3.293958 9.439526 3.497125 0.991600 2.920555 9.276035 7.212573 9.004735 6.490730 5.429892 7.004161 7.003256 3.969046 8.567007 6.358323 7.004294 8.432265 6.292166 5.798736 6.526789 8.068960 7.949425 3.819943 4.020468 8.418207 5.341124 10.011564 3.764234 0.000000 0.2389678 0.1880104 0.1107385 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= 236 237 237 237 237 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11781 NPrTT= 59457 LenC2= 10251 LenP2D= 32439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.82D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 236 236 236 237 237 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1414.00530594489 -1413.53162287673 0.473683068158 -1414.39419801138 -0.862575134649 -1414.56330843418 -0.169110422804 -1414.68618491537 -0.122876481186 -1414.69561492059 -0.009430005222 -1414.69826377991 -0.002648859322 -1414.69859866899 -0.000334889075 -1414.69862266860 -0.000023999614 -1414.69862499842 -0.000002329818 -1414.69862569913 -0.000000700705 -1414.69862574215 -0.000000043019 -1414.69862574808 -0.000000005934 -1414.69862574910 -0.000000001018 -1414.69862574932 -0.000000000226 -1414.69862574933 -0.000000000008 -1414.69862575 16 1.402269569299e+03 -7.241851890637e+03 2.465721522852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919916. IVT= 199165 IEndB= 199165 NGot= 4160749568 MDV= 3721092923 LenX= 3721092923 LenY= 3721033433 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.66218300e+00 1.27255976e+00 -3.03875830e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 15 8 8 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 -0.010286448 -0.023640453 -0.002831940 -0.002254475 -0.002140630 0.015429032 0.005199525 -0.008258359 0.019382068 -0.008460267 0.014395572 0.027316549 0.014010984 0.015838112 0.023570365 0.014758556 0.038254130 0.004184257 0.040236065 -0.019050726 -0.039719534 -0.041340473 0.027529374 -0.036537761 -0.025578032 -0.048307362 0.061775003 0.036232198 -0.034984267 -0.004568273 0.016956488 -0.031314020 0.000650472 -0.006589620 0.008083852 0.000588560 -0.006929807 0.001095296 -0.014700948 -0.016234859 -0.004612005 0.002319246 0.003189148 -0.005443113 -0.015478865 0.009864740 0.025110220 0.008225023 -0.000534276 0.030514162 -0.021215354 -0.009319667 -0.015655607 0.000736564 -0.019127333 0.011919058 -0.001659235 0.035549659 0.007079389 0.000208616 -0.038514237 -0.002378263 -0.000176512 -0.006408189 -0.007247959 -0.009615948 -0.004424938 0.003585367 0.000956379 0.002303270 -0.005906554 -0.003514961 0.001997193 0.003788815 -0.001621207 0.008964332 0.000849829 0.001186087 0.007651158 -0.002543308 -0.006391038 -0.006437876 0.004042872 -0.005924245 0.006382345 0.013326535 -0.006422041 -0.007649032 0.005447111 0.003761419 0.007028905 0.002608721 0.000703966 0.005292196 -0.003996303 -0.000506841 -0.005527233 0.002010512 -0.000108903 0.061775003 0.017680671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.75628080778 -1414.75629625919 -0.000015451413 -1414.75629478793 0.000001471260 -1414.75629665568 -0.000001867752 -1414.75629667835 -0.000000022661 -1414.75629670979 -0.000000031441 -1414.75629671119 -0.000000001400 -1414.75629671135 -0.000000000161 -1414.75629671132 0.000000000023 -1414.75629671138 -0.000000000053 -1414.75629671 10 1.400245325311e+03 -7.176777215165e+03 2.434625265082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919916. IVT= 199165 IEndB= 199165 NGot= 4160749568 MDV= 3721092923 LenX= 3721092923 LenY= 3721033433 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= 29646 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -76.553484 -18.826978 -18.823583 -18.823196 -18.802296 -18.794631 -18.776694 -18.770199 -18.761350 -14.092752 -14.071070 -10.066753 -10.037706 -10.025277 -9.999112 -9.993093 -9.988338 -9.984378 -9.980340 -9.941972 -6.521595 -4.738088 -4.737909 -4.737383 -1.019559 -1.011316 -0.990673 -0.973306 -0.964549 -0.964219 -0.960355 -0.916455 -0.911139 -0.870174 -0.795575 -0.754296 -0.743183 -0.715036 -0.668856 -0.648747 -0.626528 -0.607793 -0.583232 -0.567794 -0.535452 -0.527578 -0.520684 -0.513163 -0.491384 -0.483292 -0.476638 -0.466273 -0.446051 -0.437514 -0.429563 -0.419081 -0.404391 -0.403968 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5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21418 0.79352 1.28566 1.00162 1.36888 0.47367 0.22817 0.54556 0.02008 0.00841 0.02075 0.74226 1.22733 0.95363 1.02825 1.04971 0.19295 1.82909 1.82943 1.82986 0.16572 0.16552 0.16523 0.54587 0.55086 0.56066 0.26078 0.29400 0.20002 1.13239 0.85931 0.94593 0.92790 0.92900 1.21096 1.26900 0.17061 0.41186 0.42736 1.13237 0.85943 0.94684 0.92135 1.26414 1.01294 1.15739 0.46017 0.25839 0.42346 1.13242 0.85937 0.93776 0.95551 1.24403 0.98706 1.17616 0.47823 0.29743 0.44123 1.13252 0.85918 0.97284 0.86074 1.25223 1.05940 1.06877 0.39942 0.25932 0.39657 1.13232 0.85958 0.92963 0.95710 1.05527 1.09626 1.30082 0.44584 0.38681 0.57075 1.13239 0.85947 0.94035 0.95067 1.05899 1.29490 1.07614 0.33174 0.56348 0.45844 1.13277 0.85897 0.97490 0.99700 1.12001 1.13201 1.05008 0.45237 0.45495 0.39652 1.13254 0.85912 0.97721 0.86295 1.19637 1.14806 1.02529 0.33943 0.31139 0.36788 1.15919 0.83101 0.82734 0.70698 0.97151 0.97444 1.14638 0.07257 0.08024 0.42061 1.15921 0.83105 0.83186 0.73244 1.00071 0.96669 1.14521 0.24218 0.04055 0.45821 1.17445 0.81408 0.74113 0.58183 0.89480 0.77779 0.87137 0.09257 0.05469 0.14215 1.17446 0.81395 0.74999 0.55127 0.81307 0.83602 0.89843 0.00376 0.04693 0.12907 1.17427 0.81417 0.72905 0.62528 0.88600 0.91255 0.88286 0.15242 0.24432 0.12696 1.17450 0.81405 0.75622 0.54979 0.76036 0.82014 0.93223 -0.02045 0.04131 0.13596 1.17443 0.81412 0.74822 0.63708 0.88835 0.85784 0.83548 0.13468 0.09833 0.11530 1.17443 0.81441 0.79249 0.12762 0.84386 0.86928 0.79821 0.17844 0.02882 0.15588 1.17440 0.81403 0.76976 0.45865 1.00966 0.83010 0.75051 0.16593 -0.08845 0.16542 1.17435 0.81410 0.72755 0.71503 0.87632 0.80897 0.89489 0.03471 -0.04099 0.29972 1.17452 0.81408 0.79238 0.20683 0.90929 0.82153 0.76519 0.08210 0.05912 0.15175 0.51582 0.25701 0.50815 0.19749 0.50913 0.25371 0.50771 0.20065 0.51113 0.20354 0.51066 0.24990 0.51210 0.25359 0.48653 0.16546 0.49039 0.12010 0.48007 0.15294 0.45621 0.13155 0.46762 0.13422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br P O O 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 0.039503 1.408820 -0.284308 -0.436480 -0.509211 -0.260998 -0.734366 -0.666571 -0.569581 -0.220230 -0.190285 -0.408120 -0.144862 -0.016957 -0.547876 0.035892 -0.303831 0.216571 -0.050008 -0.304661 0.223204 0.227173 0.294369 0.237164 0.291643 0.285331 0.239437 0.234315 0.348014 0.389507 0.366990 0.412244 0.398167 0.00000 -1.23248813e+00 1.83319868e+00 -2.12338815e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1327 4.6595 -5.3971 7.7880 -149.3386 -139.7893 -143.7183 8.0519 18.7654 -6.3714 -5.0565 4.4928 0.5638 8.0519 18.7654 -6.3714 -6.1692 210.6989 29.4806 -39.9106 81.1635 -60.7094 45.9305 65.6329 -27.9029 -30.5788 -5508.1529 -3917.9342 -459.0003 251.0422 521.4432 356.4729 -165.3815 109.8092 -54.8782 -1991.8796 -1104.6724 -798.7563 69.6087 150.6982 -7.2732 0 -1414.7562967 3.587E-9 3.79E-5 -3.7594049,3.3402579,0.419147,5.9863844,13.95163,-4.7369713 C01 [X(C9H12Br1N2O8P1)] -1.2324881 1.8331987 -2.1233882 @ -0.000006810 -0.000027866 -0.000003825 0.000025301 0.000005970 -0.000002906 -0.000007476 -0.000005635 -0.000011294 0.000023202 -0.000011088 0.000040127 -0.000095583 -0.000019518 -0.000037627 -0.000002226 -0.000019741 0.000014996 -0.000085735 -0.000053919 0.000131587 -0.000025584 0.000073466 0.000027727 0.000036607 -0.000012791 -0.000008118 0.000031869 -0.000042278 0.000013302 0.000001466 0.000025718 0.000060840 -0.000006572 -0.000105575 0.000033952 -0.000046933 -0.000007195 -0.000007828 0.000011212 0.000003384 -0.000012087 0.000023687 0.000007561 -0.000008991 0.000060459 -0.000055308 0.000027798 0.000113260 0.000042269 -0.000049829 -0.000038121 0.000060614 -0.000053973 0.000000796 -0.000017935 -0.000057546 0.000059279 0.000058362 0.000020690 -0.000038698 0.000063386 -0.000050038 0.000018807 0.000002632 -0.000007944 -0.000009513 -0.000004654 0.000001964 -0.000016000 -0.000015489 0.000009175 -0.000001803 0.000003155 0.000003756 -0.000002549 0.000022456 -0.000018946 -0.000031657 -0.000009181 -0.000012532 -0.000007349 0.000004480 0.000025539 -0.000007567 0.000020906 -0.000019159 -0.000005010 -0.000000850 0.000026351 0.000005193 0.000014962 0.000003685 0.000004586 0.000031188 -0.000088218 0.000019461 -0.000031486 0.000009373 374.9826609999999 AuxInfo=1/0/N:15,19,17,20,13,14,16,21,18,1,12,11,4,10,6,7,8,9,5,3,2/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,21.4/rA:33BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s4;s3s13;s13;s3s11s15;s5s14;s6s11s12;s11;s1s19;s10s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s19;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000093036 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H12BrN2O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.9826609999999 0 1 AuxInfo=1/0/N:15,19,17,20,13,14,16,21,18,1,12,11,4,10,6,7,8,9,5,3,2/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,21.4/rA:33BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s4;s3s13;s13;s3s11s15;s5s14;s6s11s12;s11;s1s19;s10s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s19;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26368.inp" -scrdir="/scratch/" chk=000093036-Freq.chk nprocshared=4 mem=3GB #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 000093036 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 79 31 16 16 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 78.9183361 30.9737634 15.9949146 15.9949146 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 3 1 0 0 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 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| 0.000176 0.000057 0.093648 0.030043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.657182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1927.1503164247 243 559 243 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.9826609999999 AuxInfo=1/0/N:15,19,17,20,13,14,16,21,18,1,12,11,4,10,6,7,8,9,5,3,2/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,21.4/rA:33BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s4;s3s13;s13;s3s11s15;s5s14;s6s11s12;s11;s1s19;s10s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s19;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.097335 0.000000 5.286897 3.947866 0.000000 8.205001 6.271218 3.156717 0.000000 5.975921 1.704748 2.957720 4.729698 0.000000 6.072002 7.675443 4.161366 4.936937 7.008729 0.000000 3.466567 1.711873 3.356583 6.142186 2.605319 6.429423 0.000000 5.610681 1.735161 5.057895 6.974603 2.751857 8.483472 2.608648 0.000000 5.798380 1.577659 4.990880 7.359952 2.754841 8.785658 2.858418 2.805596 0.000000 3.222586 7.747866 6.274803 8.620979 8.115077 4.685652 6.046361 8.332500 8.610737 0.000000 4.207293 5.391832 2.389254 4.524191 4.947737 2.350972 4.084112 6.252138 6.506891 4.130197 0.000000 4.208875 7.285439 4.727059 6.593368 7.152590 2.349512 5.722982 8.020527 8.311398 2.338173 2.358561 0.000000 7.065236 5.228910 2.430139 1.469054 3.841676 4.645295 4.971804 5.758267 6.501458 7.723325 3.731942 5.893872 0.000000 6.345883 3.883983 1.489468 2.401467 2.437994 5.129016 3.814947 4.716795 5.032733 7.524465 3.600394 5.950339 1.549746 0.000000 6.193981 5.609624 2.400169 2.502896 4.562486 3.275868 4.866021 6.138063 6.951692 6.385390 2.545797 4.475696 1.543779 2.431119 0.000000 5.402057 5.199552 1.461895 3.051857 4.302317 2.763800 4.299496 6.108757 6.339872 5.622849 1.494075 3.718564 2.410217 2.409110 1.545522 0.000000 6.062410 2.797264 2.479330 3.694363 1.484669 6.168855 3.054353 3.282784 4.140074 7.778191 4.314892 6.567254 2.569688 1.530726 3.339350 3.502381 0.000000 4.809802 6.789125 3.673832 5.229640 6.353806 1.262580 5.407719 7.593781 7.880700 3.665336 1.416697 1.400606 4.641718 4.821048 3.244888 2.467775 5.644850 0.000000 2.894962 4.557369 2.710225 5.433492 4.545111 3.617009 3.027197 5.389685 5.623760 3.670350 1.389728 2.728442 4.429593 3.922110 3.460820 2.517410 4.189044 2.460574 0.000000 1.943092 5.349328 4.073919 6.758627 5.666688 4.128999 3.668617 6.047337 6.296545 2.451282 2.410249 2.400489 5.740517 5.281558 4.646931 3.784361 5.411829 2.866736 1.374400 0.000000 2.925828 6.800665 5.034615 7.376252 7.005428 3.701697 5.128828 7.465889 7.742755 1.258388 2.874956 1.434318 6.487424 6.285175 5.175642 4.368686 6.612944 2.557041 2.485135 1.467331 0.000000 7.552655 5.422144 3.343299 2.129792 4.063577 5.456189 5.313830 5.628674 6.777980 8.340484 4.546899 6.617677 1.108964 2.224064 2.213301 3.379590 2.645790 5.438349 5.111430 6.360137 7.140903 0.000000 7.146907 4.218182 2.101877 2.379383 2.605954 5.777599 4.460460 5.214958 5.098328 8.366714 4.402656 6.748161 2.183152 1.103157 3.298965 3.122339 2.172077 5.574038 4.762617 6.124648 7.124179 2.828622 0.000000 5.667639 5.356074 2.852043 3.435983 4.552657 3.665407 4.486376 5.629139 6.812659 6.009602 2.637893 4.367574 2.188934 2.867631 1.105790 2.183652 3.274023 3.377519 3.223849 4.268795 4.859746 2.440542 3.900723 0.000000 6.921726 6.710796 3.343592 2.695473 5.637139 2.912472 5.921172 7.205749 8.043302 6.634006 3.047134 4.545229 2.225614 3.398521 1.101546 2.206539 4.389904 3.276648 4.179432 5.230615 5.481970 2.759180 4.122161 1.793780 0.000000 6.153781 6.044862 2.121962 3.004364 5.048788 2.485088 5.220088 7.085062 7.045078 6.016792 2.100412 3.927047 2.900978 3.023357 2.205201 1.103836 4.345935 2.587994 3.292896 4.443292 4.801690 3.962849 3.429042 3.080219 2.438845 0.000000 5.330695 2.824713 2.715053 4.242912 2.143234 5.892858 2.613590 2.977095 4.356385 7.062102 3.947381 6.019854 2.886632 2.196450 3.191472 3.456408 1.105456 5.245175 3.652570 4.748462 5.951205 2.868531 3.101325 2.774596 4.249100 4.464878 0.000000 7.055901 3.422122 3.436537 3.798364 2.084572 6.951642 3.983932 3.529645 4.680490 8.769320 5.271815 7.512096 2.802349 2.172343 3.871346 4.340274 1.105270 6.538965 5.231504 6.439713 7.609372 2.484727 2.545078 3.801319 4.813155 5.118294 1.809684 0.000000 8.759922 7.142374 3.938216 0.990670 5.635979 4.896941 6.918333 7.738579 8.292908 8.887771 4.904929 6.762389 2.029228 3.282015 2.709953 3.517144 4.491556 5.386612 5.945298 7.208239 7.673156 2.433675 3.364830 3.624606 2.505173 3.372396 4.910585 4.521593 0.000000 3.051921 3.467549 2.259804 5.221626 3.514715 4.460434 2.004589 4.391213 4.563367 4.610219 2.110711 3.821725 4.142085 3.322219 3.533841 2.663442 3.342304 3.414841 1.095951 2.173836 3.496671 4.761794 4.128605 3.291635 4.454077 3.550947 2.865028 4.419169 5.869853 0.000000 5.011562 8.310897 5.638825 7.244936 8.151623 2.548033 6.743755 9.025110 9.327803 2.518611 3.280161 1.025534 6.649445 6.836422 5.183434 4.522729 7.520899 2.062604 3.753954 3.329584 2.092493 7.364206 7.610445 5.114991 5.065520 4.576197 6.977074 8.436158 7.307537 4.846863 0.000000 2.804040 2.351624 4.192011 7.053931 3.547719 6.828929 0.992569 2.938394 3.195166 5.711734 4.501589 5.782661 5.852426 4.768661 5.587418 4.984326 4.004806 5.706691 3.251258 3.509337 4.959706 6.177215 5.438991 5.107713 6.597570 5.900057 3.441791 4.895203 7.795309 2.425356 6.775628 0.000000 6.461711 2.322728 5.885540 7.638189 3.293958 9.439526 3.497125 0.991600 2.920555 9.276034 7.212572 9.004735 6.490730 5.429892 7.004161 7.003256 3.969047 8.567006 6.358323 7.004294 8.432265 6.292166 5.798736 6.526789 8.068960 7.949425 3.819943 4.020469 8.418207 5.341124 10.011564 3.764234 0.000000 C9H12BrN2O8P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.9826609999999 AuxInfo=1/0/N:15,19,17,20,13,14,16,21,18,1,12,11,4,10,6,7,8,9,5,3,2/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,21.4/rA:33BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s4;s3s13;s13;s3s11s15;s5s14;s6s11s12;s11;s1s19;s10s12s20;s13;s14;s15;s15;s16;s17;s17;s4;s19;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2389678 0.1880104 0.1107385 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= 11781 NPrTT= 59457 LenC2= 10251 LenP2D= 32439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.82D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 236 236 236 236 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1414.06327936034 -1412.85280649353 1.210472866813 -1413.92301385422 -1.070207360691 -1414.47636298827 -0.553349134050 -1414.69486508803 -0.218502099758 -1414.74305741946 -0.048192331434 -1414.75462523192 -0.011567812458 -1414.75600765921 -0.001382427289 -1414.75620715636 -0.000199497152 -1414.75623449161 -0.000027335247 -1414.75623821324 -0.000003721628 -1414.75623896264 -0.000000749404 -1414.75623900890 -0.000000046254 -1414.75623901769 -0.000000008793 -1414.75623901856 -0.000000000871 -1414.75623901866 -0.000000000099 -1414.75623901866 -0.000000000004 -1414.75623902 17 1.400245517852e+03 -7.176777534014e+03 2.434625460719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 199075 IEndB= 199075 NGot= 402653184 MDV= 402530042 LenX= 402530042 LenY= 402470552 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652607 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.69D+02 1.04D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.75D+02 2.86D+00. 99 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.53D-01 2.06D-01. 99 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.10D-03 3.62D-03. 90 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.37D-07 5.47D-05. 19 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 3.26D-11 5.81D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.05D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 508 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.432 7.525 226.362 -3.512 0.040 105.538 346.965 42.246 416.786 -25.983 -2.350 198.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4028S 2017-06-19T15:38:27.000+02:00 -76.55348 -18.82697 -18.82357 -18.82317 -18.80228 -18.79461 -18.77669 -18.77020 -18.76136 -14.09276 -14.07107 -10.06676 -10.03771 -10.02528 -9.99911 -9.99309 -9.98834 -9.98438 -9.98035 -9.94198 -6.52159 -4.73808 -4.73791 -4.73738 -1.01955 -1.01132 -0.99067 -0.97331 -0.96454 -0.96421 -0.96035 -0.91646 -0.91114 -0.87018 -0.79558 -0.75430 -0.74319 -0.71504 -0.66886 -0.64875 -0.62653 -0.60779 -0.58323 -0.56780 -0.53545 -0.52757 -0.52068 -0.51316 -0.49139 -0.48329 -0.47664 -0.46627 -0.44606 -0.43752 -0.42956 -0.41908 -0.40439 -0.40397 -0.40091 -0.38715 -0.38445 -0.37529 -0.37371 -0.36939 -0.36517 -0.34917 -0.34176 -0.33595 -0.32427 -0.32149 -0.30994 -0.30618 -0.28925 -0.28840 -0.27755 -0.27351 -0.26763 -0.26191 -0.26099 -0.25670 -0.24648 -0.23035 -0.21998 -0.09372 -0.08902 -0.06754 -0.05562 -0.01667 -0.00741 0.00872 0.02213 0.02361 0.02922 0.03958 0.04142 0.04988 0.05351 0.05942 0.06267 0.07216 0.07600 0.08028 0.09014 0.09365 0.10205 0.11053 0.11879 0.12144 0.12978 0.13750 0.15436 0.16733 0.17099 0.17477 0.18198 0.19154 0.20070 0.20686 0.22503 0.23562 0.25081 0.26019 0.26757 0.27132 0.28906 0.29078 0.29271 0.30275 0.31335 0.32343 0.33227 0.33981 0.34281 0.35293 0.35770 0.35989 0.36624 0.37589 0.38096 0.38987 0.39679 0.40687 0.41251 0.42316 0.43142 0.43664 0.44993 0.45345 0.46425 0.47624 0.48354 0.49156 0.49861 0.50133 0.51094 0.52100 0.54157 0.55165 0.59757 0.60189 0.60693 0.61796 0.62945 0.63375 0.65353 0.67859 0.70426 0.71973 0.72563 0.73558 0.75186 0.76532 0.76837 0.77200 0.78019 0.79292 0.80247 0.80993 0.81784 0.83027 0.83839 0.84834 0.85880 0.87129 0.88046 0.88882 0.90734 0.91793 0.93865 0.95831 0.96279 0.98192 0.99222 0.99785 1.00713 1.03873 1.04616 1.08759 1.09644 1.10650 1.11422 1.15869 1.18720 1.20088 1.22869 1.28620 1.28894 1.33460 1.38122 1.43434 1.48581 1.52859 1.55523 1.65818 1.70376 1.71034 1.74835 1.81546 4.56316 4.57433 4.66182 6.09941 7.84790 22.27888 22.36685 22.41749 22.47649 22.51403 22.52679 22.59001 22.61420 22.68133 31.43482 31.46567 41.35936 41.39485 41.45141 41.48878 41.52183 41.52594 41.54847 41.55305 166.44149 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br P O O 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 0.039452 1.408871 -0.284426 -0.436501 -0.509342 -0.260966 -0.734391 -0.666564 -0.569589 -0.220228 -0.190211 -0.408055 -0.144951 -0.016799 -0.547972 0.036016 -0.303647 0.216443 -0.050085 -0.304518 0.223144 0.227188 0.294323 0.237184 0.291672 0.285341 0.239381 0.234317 0.348002 0.389501 0.366987 0.412259 0.398165 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 21 Br P O O O O O O O O N N C C C C C C C C C 0.039452 1.408871 -0.284426 -0.088499 -0.509342 -0.260966 -0.322132 -0.268399 -0.569589 -0.220228 -0.190211 -0.041067 0.082237 0.277524 -0.019116 0.321357 0.170050 0.216443 0.339416 -0.304518 0.223144 0.00000 1.73537894e+00 1.19076347e+00 2.22714545e+00 2.03432459e+02 7.52489940e+00 2.26361698e+02 -3.51199043e+00 4.03884229e-02 1.05537708e+02 -6.4823 -4.3056 -0.0010 0.0012 0.0014 5.9255 14.7666 32.0526 44.1118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5988 32.0142 44.0736 48.9148 62.1827 81.0686 93.5192 99.7195 115.7145 144.0126 171.9310 176.7341 199.2981 213.3744 231.3887 241.5715 262.9608 274.5322 282.6510 313.4537 324.5051 343.1111 344.5044 351.6371 369.7575 391.2588 397.9091 415.1119 431.3586 456.4773 504.2966 535.1941 583.3223 608.1590 632.4062 658.4865 691.3085 712.2604 719.1955 724.4514 730.0477 749.8085 773.4065 811.4590 832.4082 871.3635 929.6561 949.9116 960.0117 983.1628 987.9000 997.8003 1003.3216 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