Gaussian 09 GINC-KIMIK2073 CBGUSER 000100130 EM64L-G09RevD.01 26-Jul-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 260.1161999999999 0 1 AuxInfo=1/0/N:13,12,16,15,11,10,19,18,14,17,9,8,5,7,4,6,1,2,3/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:35O1OO1OOO1O1NNCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s4s6s15;s5s7s16;s10;s11;s12;s12;s13;s13;s8;s15;s15;s16;s16;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15851.inp" -scrdir="/scratch/" chk=000100130.chk nprocshared=4 mem=3GB #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 000100130 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 17 33 17 18 34 19 35 18 19 10 14 26 11 31 32 12 17 20 13 14 21 15 22 23 16 24 25 18 27 28 19 29 30 1.2294 1.3586 0.981 1.2244 1.3589 0.981 1.3559 0.9809 1.2232 1.2245 1.4453 1.3871 1.0162 1.4641 1.0194 1.0196 1.5335 1.5149 1.0975 1.5361 1.5255 1.0957 1.534 1.0983 1.0979 1.5286 1.0979 1.0983 1.5134 1.0956 1.0957 1.5084 1.0953 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 19 10 10 14 11 11 31 8 8 8 12 12 17 9 9 9 13 13 14 10 10 10 15 15 22 11 11 11 16 16 24 1 1 8 12 12 12 18 18 27 13 13 13 19 19 29 2 2 3 4 4 6 5 5 7 2 4 5 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 34 35 14 26 26 31 32 32 12 17 20 17 20 20 13 14 21 14 21 21 15 22 23 22 23 23 16 24 25 24 25 25 8 11 11 18 27 28 27 28 28 19 29 30 29 30 30 3 10 10 6 15 15 7 16 16 111.8675 111.8682 111.952 123.2229 117.8733 118.892 109.608 109.5423 106.0813 112.7146 107.6169 107.0914 113.8026 108.6023 106.6401 109.2062 106.4345 108.7813 112.3292 109.9602 110.0118 115.8257 108.814 109.0023 108.4592 108.3802 105.9098 113.5889 110.4158 109.069 108.2294 108.7526 106.5337 125.0723 122.5117 112.4025 113.7698 109.5016 109.6589 107.5625 107.4742 108.739 111.9732 110.907 110.3785 109.397 107.6396 106.3367 122.8592 111.9223 125.1926 122.8815 111.5937 125.497 123.2813 112.8868 123.8198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 33 33 34 34 35 35 14 14 14 26 26 26 10 10 26 26 31 31 31 32 32 32 8 8 8 17 17 17 20 20 20 8 8 12 12 20 20 9 9 9 14 14 14 21 21 21 9 9 13 13 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 12 12 27 27 28 28 13 13 29 29 30 30 2 2 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 18 18 19 19 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 3 10 6 15 7 16 12 17 20 12 17 20 1 11 1 11 13 14 21 13 14 21 15 22 23 15 22 23 15 22 23 2 3 2 3 2 3 16 24 25 16 24 25 16 24 25 1 8 1 8 1 8 18 27 28 18 27 28 18 27 28 19 29 30 19 29 30 19 29 30 4 6 4 6 4 6 5 7 5 7 5 7 -0.7292 -178.966 0.6903 178.8672 0.6593 179.4373 88.6989 -145.0038 -30.6752 -90.0369 36.2605 150.5891 -0.0009 -178.6846 178.7226 0.039 -58.3473 -179.8282 61.6713 -174.3539 64.1652 -54.3353 62.4745 -59.9716 -175.0347 -60.4308 177.1231 62.0601 -179.0315 58.5224 -56.5406 170.8667 -7.321 -63.4802 118.3321 56.2376 -121.9501 -179.645 -57.8587 58.8816 -61.8078 59.9784 176.7188 61.0644 -177.1493 -60.409 92.4822 -88.7953 -26.9858 151.7367 -149.829 28.8935 -179.49 60.1284 -59.1085 -56.8564 -177.238 63.5252 57.6908 -62.6909 178.0723 -58.0345 64.4791 -177.9329 178.9707 -58.5158 59.0723 63.6154 -173.871 -56.283 -177.5766 0.5428 -56.1098 122.0096 60.8201 -121.0604 121.276 -59.9536 -2.0928 176.6776 -117.2358 61.5345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9480 LenP2D= 30389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.53D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00170 0.00227 0.00280 0.00451 0.00524 0.00558 0.00894 0.01122 0.01306 0.01769 0.02137 0.02212 0.02481 0.02691 0.03056 0.03578 0.03741 0.03902 0.04023 0.04378 0.04586 0.04740 0.04831 0.04933 0.05208 0.05266 0.05335 0.05776 0.06014 0.06490 0.06586 0.08209 0.08875 0.09088 0.09409 0.09955 0.10537 0.12181 0.12734 0.13477 0.14074 0.15429 0.15889 0.16204 0.16352 0.16819 0.16932 0.17750 0.19640 0.19691 0.21777 0.22761 0.23714 0.23847 0.24344 0.24718 0.24835 0.25481 0.26038 0.26116 0.27376 0.28664 0.29113 0.29240 0.30241 0.30782 0.30949 0.31711 0.33281 0.33822 0.33880 0.33931 0.33967 0.34035 0.34143 0.34217 0.34473 0.34632 0.35451 0.37353 0.39440 0.43039 0.44179 0.44505 0.45073 0.47470 0.48980 0.51250 0.52174 0.52686 0.53970 0.72595 0.88779 0.91512 0.93110 1.00450 1.14949 2.82847 RFO step: Lambda=-1.78430775D-07. 1 2 3 0.00151871 0.00000302 0.00000000 0.00000241 0.00000003 0.00000003 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 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 2.40321 2.63837 1.88166 2.36078 2.69766 1.87979 2.62005 1.91293 2.34994 2.38008 2.75811 2.62237 1.93205 2.78665 1.94265 1.93914 2.95582 2.89245 2.09089 2.94287 2.92923 2.08696 2.94644 2.08721 2.08693 2.91481 2.09075 2.08561 2.85619 2.08608 2.08635 2.87070 2.08994 2.09319 1.91903 1.91471 1.97435 2.14384 2.07015 2.06919 1.95494 1.98748 1.94383 1.96550 1.92272 1.86341 1.92441 1.88524 1.90020 1.89829 1.95429 1.88879 1.93633 1.88475 1.89956 1.95969 1.87462 1.89625 1.92020 1.91940 1.89194 2.03123 1.88050 1.86753 1.86817 1.94088 1.86869 2.14008 2.13982 2.00328 1.94274 1.91884 1.92469 1.87003 1.90379 1.90257 2.02327 1.92840 1.91724 1.86623 1.87824 1.84086 2.14575 1.93052 2.20631 2.10084 1.94888 2.23337 2.13606 1.93156 2.21497 0.00775 3.11410 0.00635 -3.12219 0.09663 -3.01003 1.91894 -2.20798 -0.14730 -1.22860 0.92766 2.98835 0.03647 -3.10362 -3.09918 0.04392 1.18935 -0.95681 -3.05045 -2.86851 1.26851 -0.82513 1.06405 -1.04915 -3.09224 -1.09128 3.07871 1.03561 3.11744 1.00424 -1.03885 2.90615 -0.27220 -1.19705 1.90779 0.86826 -2.31009 -2.78959 -0.69274 1.31161 -0.63267 1.46418 -2.81466 1.44763 -2.73871 -0.73436 0.97595 -2.16715 -1.14852 1.99157 3.06328 -0.07982 -3.10902 1.10483 -0.99352 -1.02222 -3.09156 1.09327 1.06052 -1.00882 -3.10717 -0.88119 1.24496 -3.01440 -2.98464 -0.85849 1.16534 1.26303 -2.89400 -0.87018 1.59594 -1.53137 -2.58884 0.56703 -0.53173 2.62415 2.94342 -0.16129 0.78453 -2.32017 -1.18605 1.99244 -0.00005 0.00003 0.00000 -0.00002 -0.00013 0.00000 0.00010 0.00004 0.00005 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00010 -0.00001 -0.00004 -0.00006 0.00000 0.00001 -0.00007 -0.00002 0.00000 0.00006 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00010 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00005 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00005 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00010 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00005 0.00004 0.00010 -0.00003 0.00004 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00008 0.00001 -0.00001 -0.00014 0.00001 0.00014 -0.00003 0.00008 -0.00001 -0.00013 0.00008 -0.00002 -0.00018 -0.00002 -0.00003 -0.00010 0.00005 0.00009 0.00014 0.00011 0.00003 0.00003 0.00003 -0.00005 -0.00004 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00005 -0.00006 -0.00016 0.00014 0.00006 -0.00021 0.00018 0.00015 0.00007 -0.00001 0.00006 -0.00018 0.00033 -0.00004 -0.00019 0.00012 0.00003 0.00003 0.00005 -0.00010 -0.00014 -0.00009 0.00000 0.00007 -0.00006 -0.00002 0.00010 0.00000 -0.00009 -0.00002 0.00011 -0.00001 0.00000 -0.00002 0.00024 -0.00022 -0.00001 -0.00001 -0.00005 -0.00002 0.00003 0.00005 0.00000 -0.00004 0.00010 -0.00007 -0.00002 0.00004 -0.00004 -0.00004 0.00009 0.00001 0.00010 -0.00011 -0.00008 0.00003 0.00005 0.00041 0.00056 0.00027 0.00030 0.00058 0.00048 0.00007 0.00053 0.00024 -0.00059 -0.00012 -0.00041 -0.00046 -0.00046 0.00019 0.00019 0.00017 0.00000 0.00013 0.00055 0.00038 0.00051 0.00073 0.00085 0.00070 0.00042 0.00054 0.00038 0.00048 0.00060 0.00045 0.00282 0.00297 0.00308 0.00324 0.00311 0.00327 -0.00025 -0.00017 -0.00022 -0.00009 -0.00001 -0.00007 -0.00029 -0.00021 -0.00027 -0.00019 -0.00020 -0.00040 -0.00041 -0.00023 -0.00023 0.00023 0.00026 0.00023 0.00013 0.00016 0.00014 0.00021 0.00024 0.00021 -0.00037 -0.00051 -0.00042 -0.00035 -0.00048 -0.00040 -0.00041 -0.00054 -0.00046 0.00012 0.00016 0.00010 0.00013 0.00017 0.00020 0.00032 0.00021 0.00043 0.00033 0.00043 0.00033 -0.00005 0.00010 -0.00001 -0.00005 -0.00012 0.00000 0.00011 0.00007 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00007 0.00006 -0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00009 0.00006 -0.00004 -0.00005 0.00010 -0.00016 0.00003 0.00011 -0.00014 -0.00009 -0.00015 0.00002 0.00004 0.00010 -0.00016 0.00019 0.00006 -0.00025 -0.00007 -0.00003 -0.00001 -0.00012 0.00014 0.00009 -0.00002 -0.00003 0.00008 0.00002 -0.00007 0.00003 -0.00003 -0.00003 0.00003 -0.00003 0.00004 0.00002 0.00001 -0.00014 0.00013 0.00013 -0.00007 0.00014 -0.00006 -0.00012 -0.00003 -0.00005 0.00001 0.00002 0.00001 0.00006 -0.00006 -0.00003 -0.00012 0.00016 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00013 0.00041 -0.00023 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-0.00035 0.00009 0.00000 0.00009 0.00003 0.00016 -0.00034 0.00052 0.00002 -0.00044 0.00005 0.00000 0.00002 -0.00006 0.00005 -0.00005 -0.00011 -0.00004 0.00016 -0.00004 -0.00009 0.00013 -0.00003 -0.00012 0.00001 0.00008 0.00003 0.00002 -0.00002 0.00011 -0.00009 0.00012 -0.00008 0.00010 -0.00008 -0.00008 0.00002 -0.00005 -0.00003 0.00012 -0.00006 0.00004 -0.00002 -0.00007 -0.00016 0.00025 0.00003 0.00010 -0.00013 -0.00012 0.00008 0.00004 0.00054 0.00097 0.00004 0.00001 0.00040 0.00047 0.00197 0.00278 0.00215 0.00095 0.00176 0.00113 -0.00091 -0.00081 0.00011 0.00021 0.00033 0.00037 0.00042 0.00053 0.00058 0.00062 0.00068 0.00082 0.00061 0.00006 0.00020 -0.00001 0.00029 0.00043 0.00021 0.00422 0.00466 0.00474 0.00518 0.00480 0.00524 0.00004 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00004 -0.00005 -0.00008 -0.00171 -0.00181 -0.00173 -0.00183 -0.00172 -0.00182 0.00079 0.00086 0.00083 0.00064 0.00072 0.00068 0.00072 0.00080 0.00076 -0.00086 -0.00100 -0.00097 -0.00075 -0.00089 -0.00086 -0.00084 -0.00098 -0.00095 0.00052 0.00048 0.00044 0.00040 0.00038 0.00034 0.00117 0.00125 0.00129 0.00137 0.00133 0.00141 2.40311 2.63855 1.88166 2.36071 2.69740 1.87981 2.62030 1.91296 2.35004 2.38006 2.75795 2.62246 1.93205 2.78650 1.94264 1.93912 2.95570 2.89256 2.09103 2.94300 2.92937 2.08695 2.94644 2.08723 2.08686 2.91479 2.09075 2.08560 2.85618 2.08611 2.08636 2.87066 2.09000 2.09314 1.91893 1.91475 1.97404 2.14401 2.07032 2.06884 1.95503 1.98748 1.94392 1.96554 1.92288 1.86307 1.92492 1.88526 1.89976 1.89834 1.95428 1.88882 1.93626 1.88479 1.89951 1.95958 1.87459 1.89641 1.92016 1.91931 1.89207 2.03120 1.88038 1.86754 1.86825 1.94091 1.86871 2.14007 2.13993 2.00319 1.94286 1.91876 1.92478 1.86995 1.90370 1.90259 2.02323 1.92837 1.91736 1.86617 1.87828 1.84084 2.14568 1.93036 2.20655 2.10087 1.94898 2.23325 2.13593 1.93164 2.21501 0.00830 3.11507 0.00639 -3.12218 0.09703 -3.00956 1.92091 -2.20520 -0.14515 -1.22765 0.92943 2.98947 0.03556 -3.10442 -3.09906 0.04414 1.18968 -0.95643 -3.05003 -2.86798 1.26909 -0.82450 1.06473 -1.04833 -3.09164 -1.09122 3.07891 1.03561 3.11773 1.00467 -1.03864 2.91037 -0.26754 -1.19231 1.91297 0.87307 -2.30485 -2.78955 -0.69271 1.31161 -0.63265 1.46420 -2.81467 1.44759 -2.73876 -0.73444 0.97424 -2.16896 -1.15025 1.98974 3.06157 -0.08163 -3.10823 1.10569 -0.99270 -1.02158 -3.09084 1.09396 1.06124 -1.00802 -3.10641 -0.88205 1.24396 -3.01537 -2.98539 -0.85938 1.16447 1.26220 -2.89498 -0.87112 1.59646 -1.53089 -2.58841 0.56744 -0.53135 2.62449 2.94459 -0.16003 0.78582 -2.31879 -1.18472 1.99385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000030 0.009313 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.540885e-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 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 17 33 17 18 34 19 35 18 19 10 14 26 11 31 32 12 17 20 13 14 21 15 22 23 16 24 25 18 27 28 19 29 30 1.2717 1.3962 0.9957 1.2493 1.4275 0.9947 1.3865 1.0123 1.2435 1.2595 1.4595 1.3877 1.0224 1.4746 1.028 1.0262 1.5642 1.5306 1.1064 1.5573 1.5501 1.1044 1.5592 1.1045 1.1044 1.5425 1.1064 1.1037 1.5114 1.1039 1.104 1.5191 1.1059 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 17 18 19 10 10 14 11 11 31 8 8 8 12 12 17 9 9 9 13 13 14 10 10 10 15 15 22 11 11 11 16 16 24 1 1 8 12 12 12 18 18 27 13 13 13 19 19 29 2 2 3 4 4 6 5 5 7 2 4 5 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 34 35 14 26 26 31 32 32 12 17 20 17 20 20 13 14 21 14 21 21 15 22 23 22 23 23 16 24 25 24 25 25 8 11 11 18 27 28 27 28 28 19 29 30 29 30 30 3 10 10 6 15 15 7 16 16 109.9522 109.7051 113.1219 122.8327 118.6108 118.5556 112.01 113.874 111.3733 112.6151 110.1637 106.7657 110.2603 108.0162 108.8734 108.7638 111.9723 108.2199 110.9433 107.988 108.8367 112.2821 107.4081 108.6469 110.0191 109.9736 108.4001 116.3811 107.7446 107.0015 107.0381 111.2041 107.0683 122.6178 122.6027 114.7795 111.3109 109.9416 110.2765 107.145 109.0789 109.0089 115.9251 110.4894 109.8497 106.927 107.6152 105.4733 122.9423 110.6109 126.412 120.3693 111.6628 127.9629 122.387 110.6702 126.9083 -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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 34 34 35 35 14 14 14 26 26 26 10 10 26 26 31 31 31 32 32 32 8 8 8 17 17 17 20 20 20 8 8 12 12 20 20 9 9 9 14 14 14 21 21 21 9 9 13 13 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 12 12 27 27 28 28 13 13 29 29 30 2 2 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 15 15 15 15 15 15 16 16 16 16 16 17 17 18 18 19 19 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 3 10 6 15 7 16 12 17 20 12 17 20 1 11 1 11 13 14 21 13 14 21 15 22 23 15 22 23 15 22 23 2 3 2 3 2 3 16 24 25 16 24 25 16 24 25 1 8 1 8 1 8 18 27 28 18 27 28 18 27 28 19 29 30 19 29 30 19 29 30 4 6 4 6 4 6 5 7 5 7 5 0.4442 178.4246 0.3639 -178.8882 5.5366 -172.4621 109.9472 -126.5079 -8.4396 -70.3937 53.1512 171.2196 2.0895 -177.8241 -177.5698 2.5167 68.1449 -54.8211 -174.7777 -164.3536 72.6805 -47.2762 60.9654 -60.1119 -177.1724 -62.5258 176.3969 59.3364 178.6161 57.5388 -59.5217 166.51 -15.5962 -68.5857 109.3082 49.7479 -132.3582 -159.8317 -39.6912 75.1496 -36.2494 83.8912 -161.268 82.9431 -156.9164 -42.0756 55.9179 -124.1686 -65.8053 114.1083 175.5133 -4.5732 -178.1337 63.3019 -56.9247 -58.5689 -177.1333 62.64 60.7632 -57.8012 -178.0278 -50.4885 71.3309 -172.7123 -171.0073 -49.1879 66.7689 72.3664 -165.8143 -49.8574 91.4406 -87.741 -148.3298 32.4886 -30.4658 150.3527 168.6453 -9.241 44.9505 -132.9359 -67.9555 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 260.1161999999999 AuxInfo=1/0/N:13,12,16,15,11,10,19,18,14,17,9,8,5,7,4,6,1,2,3/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:35O1OO1OOO1O1NNCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s4s6s15;s5s7s16;s10;s11;s12;s12;s13;s13;s8;s15;s15;s16;s16;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.065680 0.000000 4.774265 2.269384 0.000000 6.729362 5.707154 5.772181 0.000000 4.244727 7.024601 6.253848 4.735289 0.000000 5.818626 5.271707 6.000643 2.268835 4.795323 0.000000 5.163061 8.465312 7.193449 6.644606 2.271553 7.021797 0.000000 2.322767 3.600512 2.688681 5.340997 4.034888 5.087835 5.055451 0.000000 3.152023 6.235852 4.769016 8.025533 5.059411 7.938099 4.681983 3.103813 0.000000 2.892524 2.382752 2.435515 4.975097 4.833548 4.398871 6.249006 1.445276 4.414435 0.000000 2.419617 5.963541 4.696368 6.863577 3.622227 6.726429 3.561702 2.421614 1.464055 3.805277 0.000000 3.555786 2.992135 3.516305 3.746836 4.387229 2.871124 6.236462 2.480341 5.525968 1.533503 4.590196 0.000000 2.853162 7.260610 6.184318 7.569477 3.494017 7.264638 3.037768 3.719043 2.445940 4.974521 1.536076 5.504394 0.000000 1.229380 4.743353 3.962066 6.215764 3.777130 5.720582 4.531498 1.387123 2.394662 2.491938 1.525512 3.331449 2.543086 0.000000 4.629959 3.692746 3.731324 2.377148 4.061917 2.436436 5.927623 3.098289 6.036543 2.598950 5.007264 1.534042 5.940780 4.103535 0.000000 3.216731 7.541918 6.710882 6.840302 2.388371 6.445389 2.414638 4.102874 3.828995 5.163492 2.564248 5.254667 1.528597 3.086162 5.548157 0.000000 4.208752 1.358641 1.224366 5.351555 5.989156 5.163997 7.242080 2.389321 5.008828 1.514857 4.721470 2.553726 6.088697 3.643019 3.138902 6.449481 0.000000 5.651027 4.838471 5.192145 1.358934 4.357965 1.223153 6.449959 4.486148 7.336684 3.943970 6.168956 2.552485 6.867448 5.298540 1.513399 6.172332 4.539414 0.000000 4.161824 7.638048 6.621239 6.009660 1.355885 6.067664 1.224492 4.264338 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0.50730 0.14562 1.15943 0.83089 0.84530 0.82411 0.95690 0.98005 1.11849 0.15327 0.24640 0.42452 1.17424 0.81407 0.73210 0.60405 0.79902 0.91673 0.92956 0.00818 0.07594 0.11239 1.17429 0.81401 0.73010 0.61224 0.88971 0.82672 0.90769 0.14023 -0.00507 0.21040 1.17423 0.81421 0.72461 0.62547 0.94726 0.84446 0.89318 0.19624 0.04185 0.11198 1.17426 0.81419 0.72686 0.62372 0.88380 0.86189 0.93202 0.13912 0.11200 0.16563 1.17449 0.81401 0.79293 0.20910 0.89109 0.73423 0.87978 0.05137 0.16084 0.02168 1.17418 0.81418 0.72650 0.62928 0.93387 0.86213 0.91515 0.19670 0.09810 0.14666 1.17418 0.81420 0.72643 0.64280 0.95714 0.86997 0.88651 0.20664 0.08800 0.12852 1.17458 0.81388 0.80831 0.22354 0.81539 0.78556 0.86315 0.11229 0.17103 0.11490 1.17460 0.81399 0.81065 0.19814 0.74955 0.87895 0.82933 0.17338 0.13238 0.07461 1.17462 0.81391 0.81287 0.21933 0.78310 0.78898 0.88340 0.09068 0.14551 0.12635 0.50696 0.18168 0.52676 0.24684 0.51108 0.21983 0.51210 0.23918 0.50976 0.22217 0.51538 0.26594 0.49375 0.17971 0.51214 0.23407 0.51060 0.23862 0.51063 0.22058 0.51079 0.24901 0.50897 0.22505 0.51067 0.22687 0.47602 0.13376 0.47695 0.13958 0.47921 0.14694 3.1148 0.6828 3.5402 4.7645 -104.9502 -105.6918 -123.1528 -2.4678 5.6157 -1.8233 6.3147 5.5731 -11.8879 -2.4678 5.6157 -1.8233 81.8481 60.6040 0.8690 70.8333 -42.0518 6.9627 -10.5342 -4.2406 30.0787 49.0267 -4108.9088 -2237.1297 -664.4270 -28.0336 227.5743 14.6173 76.8485 -22.6434 -4.9060 -997.5941 -903.6058 -590.5713 -94.5491 54.2835 1.4029 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 0 0 260.1161999999999 AuxInfo=1/0/N:13,12,16,15,11,10,19,18,14,17,9,8,5,7,4,6,1,2,3/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:35O1OO1OOO1O1NNCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s4s6s15;s5s7s16;s10;s11;s12;s12;s13;s13;s8;s15;s15;s16;s16;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815041 0.000000 4.654509 2.325275 0.000000 6.255473 6.016617 5.931140 0.000000 4.610299 6.524490 6.203772 2.720584 0.000000 7.125403 5.156703 5.591095 2.319315 4.781391 0.000000 4.443961 6.302726 5.169127 3.702534 2.319330 5.476570 0.000000 2.333565 3.666537 2.817192 4.787067 3.916918 5.482075 3.101628 0.000000 3.023821 6.714247 5.476493 7.665160 5.790669 8.869609 4.486495 3.548775 0.000000 2.869045 2.407611 2.484656 4.615079 4.351775 4.748164 4.117704 1.459527 4.838574 0.000000 2.478773 6.018297 4.853945 6.206165 4.349972 7.514460 3.086311 2.476205 1.474631 3.864681 0.000000 3.885605 3.005566 3.472331 3.279224 3.622048 3.322922 4.003255 2.516453 5.973740 1.564152 4.762219 0.000000 3.127435 7.125460 6.173809 6.138313 3.785976 7.815252 2.980310 3.525191 2.465178 4.791540 1.557300 5.321279 0.000000 1.271722 4.675870 3.974706 5.632983 4.087534 6.613831 3.395167 1.387700 2.507548 2.500442 1.550082 3.536717 2.560007 0.000000 4.979182 3.739238 3.538810 2.432124 3.591992 2.478542 3.566797 3.064279 6.455918 2.593659 5.153976 1.559186 5.690466 4.283541 0.000000 3.379668 6.958148 6.330260 4.967702 2.391007 6.808045 2.488370 3.568978 3.855291 4.551885 2.634199 4.629477 1.542452 2.932652 4.985489 0.000000 4.028838 1.396165 1.249269 5.444839 5.672538 5.050100 5.099069 2.452167 5.542045 1.530616 4.793517 2.539184 5.969190 3.594788 3.072965 5.921788 0.000000 6.125514 4.866268 4.977826 1.427538 3.654204 1.243536 4.241572 4.442200 7.719812 3.930618 6.335116 2.535427 6.596129 5.527026 1.511429 5.611801 4.462899 0.000000 3.992138 6.438552 5.704117 3.625013 1.386471 5.551865 1.259483 3.238681 4.565265 4.110586 3.128780 3.864430 2.595319 3.229278 3.814450 1.519108 5.369667 4.327332 0.000000 2.377194 2.588473 3.231503 5.325706 4.774692 5.451215 4.832090 2.070293 4.874585 1.106449 4.071588 2.177461 4.926197 2.538606 3.530114 4.716033 2.159321 4.707717 4.591556 0.000000 3.345255 6.019802 4.515086 5.916885 4.366644 7.211620 2.581665 2.499198 2.100606 3.957408 1.104370 4.768287 2.169573 2.174353 4.828236 3.054787 4.684743 6.025944 3.066158 4.437303 0.000000 3.608606 3.953612 4.405052 3.056949 2.821602 3.669281 3.735602 2.746263 5.851950 2.167998 4.567888 1.104503 4.820263 3.402907 2.197743 3.903863 3.474488 2.778268 3.266854 2.455760 4.727079 0.000000 4.558416 2.673012 3.835755 3.771073 4.493451 3.177387 5.089344 3.445180 6.886109 2.184212 5.754325 1.104356 6.333717 4.419004 2.197048 5.609955 2.759241 2.794840 4.901062 2.488038 5.812582 1.791527 0.000000 3.125101 7.620936 6.849434 6.989080 4.516304 8.628961 4.050895 4.188549 2.531201 5.346247 2.167829 5.962060 1.106378 2.979416 6.536559 2.145526 6.558608 7.437750 3.499334 5.261940 3.041017 5.389022 6.895898 0.000000 4.171864 7.937881 6.744168 6.557941 4.256620 8.358363 3.090053 4.276054 2.801969 5.630454 2.156002 6.118170 1.103658 3.468192 6.260657 2.197422 6.701139 7.117743 2.977201 5.888490 2.346182 5.664841 7.175798 1.777336 0.000000 3.231001 4.078534 2.691476 4.631023 3.973286 5.397754 2.625355 1.022399 3.688142 2.145842 2.577410 2.919960 3.652164 2.080241 2.923876 3.767368 2.730821 4.320272 3.156266 2.992078 2.146596 3.259616 3.908136 4.498166 4.168839 0.000000 5.548406 3.320695 3.001944 3.292819 4.665623 2.664333 4.323319 3.471712 6.879510 2.866480 5.697150 2.196299 6.444321 4.819488 1.103903 5.913320 2.751147 2.118188 4.760033 3.860795 5.272106 3.107824 2.521088 7.302758 6.977120 3.218307 0.000000 4.767139 4.394993 3.640556 2.493800 3.105423 3.283777 2.554044 2.721696 5.785592 2.820796 4.440098 2.200705 4.926495 3.862088 1.104048 4.310886 3.424976 2.143414 3.034750 3.818958 3.976692 2.558043 3.110671 5.867664 5.368509 2.309083 1.797627 0.000000 2.825341 6.531577 6.264513 4.992711 2.508152 6.640500 3.214364 3.473556 4.137968 4.183613 2.994461 4.233842 2.190093 2.766859 4.908259 1.105948 5.658278 5.517532 2.123468 4.127072 3.632204 3.387768 5.093251 2.416429 3.101933 3.948970 5.864380 4.456364 0.000000 4.350175 8.007939 7.412707 5.394677 2.694875 7.419049 3.132838 4.669572 4.636614 5.608652 3.567953 5.541183 2.183202 4.014297 5.823434 1.107671 6.999770 6.248020 2.133788 5.744691 3.952786 4.719744 6.485074 2.522880 2.476675 4.821062 6.801957 5.137872 1.761733 0.000000 2.765201 6.908314 5.968077 8.120820 6.117009 9.297245 5.150934 3.956131 1.028006 5.080409 2.089875 6.241105 2.758588 2.710916 6.935632 4.062621 5.870078 8.172822 5.007050 4.888779 2.977065 6.032151 7.073385 2.414425 3.285219 4.321736 7.407342 6.369605 4.123865 4.785828 0.000000 3.458276 6.463817 5.041828 8.029732 6.424517 9.033300 4.931254 3.640742 1.026150 4.864889 2.110066 6.145578 3.381678 2.871282 6.566691 4.699473 5.285763 7.930370 5.200065 4.962178 2.375191 6.204120 7.011930 3.550627 3.643655 3.681589 6.829249 5.930958 4.967435 5.548316 1.696665 0.000000 5.651908 0.995730 2.417917 6.698329 7.382606 5.635821 6.994136 4.406640 7.304720 3.283868 6.702280 3.878232 7.903357 5.449634 4.367092 7.820367 1.972189 5.463865 7.249955 3.529351 6.614066 4.882129 3.523420 8.424188 8.660879 4.679031 3.731445 5.007813 7.453341 8.884048 7.545033 6.935060 0.000000 7.140887 6.768383 6.827542 0.994743 3.367012 2.395536 4.568817 5.763604 8.614248 5.516507 7.148147 4.095902 6.980187 6.579882 3.296524 5.722012 6.314507 1.996244 4.423656 6.172572 6.873129 3.831096 4.415516 7.800800 7.372450 5.625372 4.049773 3.459558 5.721201 6.019356 9.048722 9.006521 7.426627 0.000000 5.209086 6.334004 6.012316 1.751104 1.012277 3.924117 2.464054 4.107293 6.399610 4.369256 4.927670 3.396997 4.574177 4.584661 3.006928 3.300564 5.527927 2.811815 2.012282 4.954502 4.765407 2.787747 4.209325 5.395178 4.976898 4.022446 4.057288 2.580486 3.444186 3.648915 6.813377 6.923176 7.131685 2.436712 0.000000 0.4258396 0.2960604 0.1971964 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= 215 215 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9610 LenP2D= 31119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.48D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1024.98289766202 -1025.14171019247 -0.158812530447 -1025.28314055761 -0.141430365148 -1024.31949412108 0.963646436534 -1025.45683662870 -1.137342507620 -1025.52167578659 -0.064839157890 -1025.53754710232 -0.015871315727 -1025.53787851384 -0.000331411517 -1025.53790357469 -0.000025060853 -1025.53791766099 -0.000014086303 -1025.53814382043 -0.000226159441 -1025.53814355458 0.000000265849 -1025.53814413861 -0.000000584022 -1025.53814422720 -0.000000088597 -1025.53814423347 -0.000000006264 -1025.53814423375 -0.000000000288 -1025.53814423376 -0.000000000006 -1025.53814423380 -0.000000000044 -1025.53814423 18 1.022173682305e+03 -5.461060762018e+03 1.885075804434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22544651e+00 2.68627950e-01 1.39281055e+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 34 35 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005796215 -0.004967217 -0.047964959 0.016018796 0.003777085 -0.020569531 -0.010471030 -0.011172703 0.041380974 -0.001170344 0.006319792 0.031106577 0.031235892 0.005521431 -0.013059329 0.007571213 0.014385194 -0.040460435 -0.022507156 0.009763415 0.039374518 -0.009566604 0.002561397 -0.000035886 -0.004372592 -0.012141349 0.006653489 -0.001969635 -0.002770334 0.000306084 -0.008963426 -0.001081970 -0.006360485 0.009518869 0.012663383 -0.010607422 -0.002494776 -0.000663864 -0.000248447 0.000886572 0.012349192 0.038877535 -0.003224704 -0.006390485 0.000427986 0.010504312 0.004949972 -0.006815801 -0.003549694 0.009483292 -0.021092871 -0.008282331 -0.028930346 0.007055211 -0.012583366 -0.016867592 -0.027842689 0.000228426 -0.000353014 -0.007812664 0.004397673 0.015394789 0.007199957 -0.003793498 -0.001210943 -0.003137924 0.003733594 -0.001981873 -0.003264041 0.003547251 -0.004983211 -0.002196940 -0.003665428 -0.000449075 0.005785430 0.000850422 -0.001490346 0.005459178 0.002748464 -0.000516256 0.008966451 -0.004599657 0.000397488 0.007093248 0.003636044 -0.001933177 -0.002878566 -0.006811249 0.001356119 -0.000533363 -0.013597481 -0.002073458 0.001233156 0.009080796 -0.010538519 0.000676464 0.006159795 -0.006499113 0.007637220 0.004454279 0.009933085 -0.004655999 0.001254358 0.008159210 0.010303874 0.047964959 0.013197038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.56987329717 -1025.56991599009 -0.000042692913 -1025.56991575058 0.000000239507 -1025.56991624827 -0.000000497696 -1025.56991640577 -0.000000157494 -1025.56991641226 -0.000000006497 -1025.56991641265 -0.000000000383 -1025.56991641274 -0.000000000089 -1025.56991641274 0.000000000000 -1025.56991641 9 1.021012095884e+03 -5.546207334101e+03 1.928405254780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.847740 -18.833561 -18.799242 -18.798991 -18.791296 -18.766575 -18.740340 -14.038591 -13.979462 -10.070356 -10.059831 -10.039507 -10.002589 -9.978461 -9.941931 -9.941245 -9.938060 -9.917015 -9.904373 -1.046250 -1.040762 -1.011236 -0.969151 -0.961894 -0.952774 -0.930660 -0.862650 -0.811598 -0.760309 -0.724482 -0.707608 -0.648216 -0.626186 -0.602833 -0.580023 -0.561667 -0.542941 -0.527652 -0.485340 -0.477330 -0.464744 -0.456974 -0.452349 -0.446720 -0.438103 -0.432078 -0.428202 -0.423712 -0.410695 -0.408252 -0.405851 -0.386231 -0.384008 -0.372404 -0.366095 -0.362439 -0.356069 -0.343681 -0.335870 -0.335102 -0.332490 -0.319959 -0.310550 -0.306530 -0.302977 -0.298942 -0.275254 -0.263608 -0.256884 -0.232734 -0.230872 -0.218908 -0.182241 -0.086639 -0.072152 -0.055854 -0.032976 0.005567 0.017779 0.047989 0.068392 0.074585 0.081731 0.087454 0.098111 0.102183 0.111936 0.122683 0.127979 0.132024 0.138134 0.138954 0.146515 0.151767 0.156977 0.160602 0.164025 0.169483 0.178230 0.185682 0.192952 0.196078 0.206874 0.209653 0.218394 0.232422 0.244106 0.248685 0.257237 0.264398 0.278514 0.284632 0.301562 0.304607 0.312215 0.324262 0.331910 0.342128 0.347804 0.357769 0.369737 0.373316 0.380850 0.386699 0.395290 0.403076 0.406467 0.415474 0.421162 0.441083 0.451408 0.458834 0.469954 0.474933 0.484394 0.487311 0.500601 0.510329 0.518559 0.531651 0.549430 0.551836 0.560312 0.585064 0.599451 0.609514 0.624149 0.639571 0.656831 0.658239 0.669647 0.695002 0.701026 0.714330 0.726318 0.745191 0.753729 0.759194 0.774988 0.778996 0.791358 0.811551 0.818011 0.828116 0.841255 0.852774 0.861871 0.888816 0.893102 0.914717 0.916030 0.949293 0.954919 0.974739 0.983842 0.993500 1.017306 1.044035 1.054683 1.061585 1.075093 1.099442 1.118597 1.123454 1.139025 1.158075 1.187830 1.200599 1.214597 1.242806 1.279698 1.325586 1.395869 1.425933 1.476405 1.521191 1.566561 1.599993 1.655118 1.671224 1.689284 1.731518 1.764220 22.334870 22.365291 22.419207 22.470182 22.562719 22.584639 22.608023 22.621315 22.633371 22.671759 31.488833 31.496771 41.409849 41.440449 41.492639 41.502311 41.512353 41.557961 41.581418 29.116733 29.115952 29.115322 29.116827 29.116988 29.116920 29.117474 22.044761 22.049019 15.957665 15.956712 15.958377 15.956701 15.957499 15.958758 15.955272 15.957462 15.955522 15.957616 2.517262 2.510048 2.506211 2.861745 2.813606 2.454537 2.850399 2.099396 1.775631 1.529236 1.503727 1.642397 1.660219 1.743193 1.712318 1.758240 1.722980 1.577481 1.639010 1.557571 1.424723 1.236874 1.936156 1.787499 1.644114 1.422219 1.919359 1.639660 1.608320 1.828971 1.627772 1.826278 1.932850 1.771979 1.624716 1.858073 1.822857 1.884202 1.438389 1.601801 1.684968 1.576843 2.032666 2.208031 1.518765 1.528464 2.395614 2.381617 2.444817 2.417331 2.401386 2.078207 2.238227 1.845512 2.308708 2.333479 2.183525 2.198689 1.641513 1.589451 1.476097 1.294131 1.337081 1.775567 1.694468 1.653883 1.368818 1.714819 1.574386 1.782739 1.565254 1.522515 1.409824 1.725653 1.704850 1.630878 1.514284 1.782011 1.761907 1.838914 1.576719 1.563756 2.073310 1.509147 1.612928 1.646516 1.763703 2.015903 1.772154 1.805315 1.549249 1.519407 1.882379 1.500566 1.673801 1.624497 1.725733 1.678995 1.597863 1.775658 2.147175 2.526817 2.092224 2.145636 2.097177 2.230216 2.044272 2.110475 2.099948 2.112590 2.252303 2.718020 2.491407 2.203421 2.555840 2.877820 2.623337 2.426708 2.567938 2.326138 2.124755 2.017359 2.124860 2.532623 2.572180 2.533720 2.667599 2.205905 2.430361 2.404715 2.498359 2.409362 2.382334 2.530779 2.425791 2.467553 2.600653 2.441135 2.557871 2.816761 2.858537 2.644328 2.944634 2.654273 2.717340 2.654780 2.785073 2.743603 2.859304 2.843715 2.919200 2.963870 2.903364 2.825202 2.768457 2.844097 2.887420 2.905193 2.897698 3.133589 3.095844 2.784492 2.700363 2.930861 2.812396 2.786374 2.908289 2.873196 2.824484 2.915700 2.906437 2.929407 2.952624 3.089683 3.077962 3.571787 3.503804 4.681768 4.895622 5.071421 5.103547 5.085076 5.307409 5.239057 57.406230 57.407867 57.402018 57.401136 57.408150 57.407082 57.394432 57.392489 57.378827 57.374573 80.071789 80.074279 105.854223 105.853232 105.843375 105.849886 105.842153 105.840635 105.841826 1.021012095884D+03 PT14564.800S 2017-07-26T05:31:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.220731 -0.387186 -0.223454 -0.400156 -0.394499 -0.209040 -0.225549 -0.407183 -0.539367 -0.166275 -0.300307 -0.373489 -0.433502 0.270474 -0.496754 -0.494391 0.117356 0.164426 0.161248 0.311353 0.226398 0.269088 0.248720 0.268067 0.218681 0.326538 0.253784 0.250777 0.268789 0.240199 0.265984 0.262454 0.390226 0.383465 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0.00950 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85919 0.97134 0.85769 1.30173 1.04361 1.03457 0.46567 0.37366 0.23679 1.13237 0.85937 0.95466 0.88767 1.04305 1.20441 1.19858 0.26289 0.44046 0.42156 1.13255 0.85913 0.97897 0.84999 1.24835 1.07542 1.04809 0.43644 0.37495 0.21901 1.13232 0.85949 0.94444 0.89193 1.16286 1.02086 1.27122 0.42574 0.25612 0.52617 1.13231 0.85942 0.94574 0.89966 1.10588 1.14315 1.21186 0.32574 0.37934 0.44346 1.13256 0.85912 0.98186 0.84663 1.07731 1.27750 1.01608 0.23009 0.41326 0.36477 1.13251 0.85918 0.97002 0.86824 1.18312 1.15505 1.04448 0.42082 0.42101 0.22922 1.15915 0.83112 0.82232 0.72138 0.95020 1.15886 1.00777 0.10113 0.45730 0.18688 1.15934 0.83109 0.83549 0.78630 1.13273 0.92715 1.00834 0.46216 0.18836 0.23429 1.17428 0.81409 0.72924 0.61526 0.79417 0.89349 0.93253 -0.00307 0.06453 0.13904 1.17435 0.81409 0.72804 0.60809 0.84689 0.82127 0.92476 0.10103 0.03556 0.21156 1.17431 0.81418 0.72570 0.65714 0.94487 0.83652 0.86937 0.20270 0.07621 0.10872 1.17431 0.81421 0.72739 0.61033 0.88110 0.85399 0.92073 0.15577 0.09162 0.14536 1.17461 0.81394 0.79353 0.27287 0.88703 0.72797 0.84725 0.07072 0.17193 0.03108 1.17420 0.81418 0.72338 0.67425 0.95756 0.84651 0.89838 0.19846 0.07792 0.12737 1.17422 0.81416 0.72386 0.66192 0.89199 0.89514 0.90688 0.14173 0.12351 0.17557 1.17469 0.81387 0.81023 0.25396 0.80753 0.76480 0.84708 0.11843 0.17570 0.09007 1.17475 0.81382 0.81441 0.25242 0.81730 0.87200 0.70847 0.05107 0.10832 0.16698 1.17472 0.81396 0.81140 0.24833 0.80897 0.75370 0.84529 0.13295 0.12269 0.08059 0.50026 0.18351 0.51668 0.22106 0.51025 0.23303 0.50935 0.23173 0.51142 0.27532 0.51227 0.24689 0.48800 0.17322 0.50772 0.23267 0.50521 0.22679 0.50481 0.22350 0.50507 0.24023 0.49795 0.22108 0.50194 0.22712 0.47066 0.14124 0.46563 0.13206 0.44722 0.12531 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 34 35 O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276746 -0.405015 -0.222905 -0.491162 -0.446548 -0.199182 -0.283632 -0.396109 -0.565242 -0.153551 -0.265637 -0.409716 -0.374803 0.209070 -0.492196 -0.508965 0.143634 0.220471 0.207401 0.316224 0.262260 0.256725 0.258917 0.213255 0.240845 0.338788 0.259611 0.268008 0.271697 0.254701 0.280975 0.270941 0.388102 0.402314 0.427469 0.00000 6.65847481e-01 4.95295580e-01 -6.43946390e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6924 1.2589 -0.1637 2.1156 -113.9075 -101.2418 -122.2531 -7.2062 2.0408 -3.7063 -1.4400 11.2257 -9.7856 -7.2062 2.0408 -3.7063 -18.2788 50.7794 -24.5496 18.2184 -42.7029 -22.5047 -0.5592 17.1796 -3.6931 2.9831 -3825.9009 -2145.9427 -544.4862 -685.5646 46.6532 -156.7661 -10.1277 -116.0339 1.7727 -997.2108 -727.4512 -589.2732 0.0994 -46.9013 -46.0936 0 -1025.5699164 5.36E-9 3.555E-5 -1.0706341,8.3460139,-7.2753798,-5.3576166,1.5172953,-2.755568 C01 [X(C10H16N2O7)] 0.6658475 0.4952956 -0.0643946 @ -0.000030241 0.000014330 0.000051666 0.000021952 -0.000006846 -0.000023060 0.000005455 -0.000005098 -0.000014978 0.000135546 -0.000066611 0.000011526 0.000010131 0.000068389 -0.000116490 0.000060981 -0.000005408 -0.000035057 -0.000004859 0.000009112 -0.000029066 0.000001833 -0.000001729 -0.000068720 -0.000020898 -0.000008216 0.000008357 0.000026225 -0.000006444 0.000089448 0.000013256 0.000027081 0.000049496 0.000027373 -0.000002248 -0.000003462 -0.000001111 -0.000003523 0.000013378 -0.000008311 0.000015669 -0.000054155 -0.000008513 -0.000016704 -0.000042352 -0.000000944 0.000055427 0.000034612 -0.000050604 -0.000003061 0.000028954 -0.000137463 0.000057961 -0.000007266 -0.000056130 -0.000106217 0.000062301 -0.000017327 -0.000018977 -0.000006369 -0.000002180 -0.000017484 -0.000000786 -0.000012132 -0.000018039 -0.000008138 -0.000000036 0.000001236 -0.000004063 -0.000005724 0.000005772 0.000010330 0.000005887 0.000002706 0.000010134 -0.000001306 0.000019157 0.000006379 0.000014689 -0.000008337 -0.000005557 0.000010628 0.000005786 -0.000005268 0.000012797 -0.000013096 -0.000012667 0.000009187 -0.000017024 -0.000000251 0.000003059 0.000013140 0.000028981 -0.000009326 0.000029117 0.000015080 -0.000010841 -0.000008141 -0.000000144 -0.000004218 -0.000001662 -0.000018747 0.000023165 0.000009982 0.000035955 260.1161999999999 AuxInfo=1/0/N:13,12,16,15,11,10,19,18,14,17,9,8,5,7,4,6,1,2,3/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:35O1OO1OOO1O1NNCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s4s6s15;s5s7s16;s10;s11;s12;s12;s13;s13;s8;s15;s15;s16;s16;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100130 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H16N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1161999999999 0 1 AuxInfo=1/0/N:13,12,16,15,11,10,19,18,14,17,9,8,5,7,4,6,1,2,3/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:35O1OO1OOO1O1NNCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s4s6s15;s5s7s16;s10;s11;s12;s12;s13;s13;s8;s15;s15;s16;s16;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6325.inp" -scrdir="/scratch/" chk=000100130-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100130 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000089 0.146089 0.029180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.732085e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.2200984289 222 520 222 73 73 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 35 35 35 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 0 0 260.1161999999999 AuxInfo=1/0/N:13,12,16,15,11,10,19,18,14,17,9,8,5,7,4,6,1,2,3/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:35O1OO1OOO1O1NNCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s4s6s15;s5s7s16;s10;s11;s12;s12;s13;s13;s8;s15;s15;s16;s16;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815041 0.000000 4.654509 2.325275 0.000000 6.255473 6.016617 5.931140 0.000000 4.610299 6.524490 6.203772 2.720584 0.000000 7.125403 5.156703 5.591096 2.319314 4.781390 0.000000 4.443960 6.302726 5.169128 3.702534 2.319331 5.476570 0.000000 2.333565 3.666537 2.817192 4.787068 3.916917 5.482076 3.101628 0.000000 3.023821 6.714247 5.476492 7.665160 5.790669 8.869609 4.486494 3.548774 0.000000 2.869045 2.407611 2.484656 4.615079 4.351774 4.748164 4.117704 1.459528 4.838574 0.000000 2.478773 6.018297 4.853945 6.206165 4.349972 7.514460 3.086310 2.476205 1.474631 3.864681 0.000000 3.885605 3.005566 3.472331 3.279225 3.622047 3.322923 4.003255 2.516453 5.973740 1.564151 4.762218 0.000000 3.127435 7.125460 6.173809 6.138313 3.785976 7.815252 2.980310 3.525191 2.465177 4.791540 1.557300 5.321278 0.000000 1.271722 4.675870 3.974706 5.632983 4.087534 6.613830 3.395167 1.387700 2.507547 2.500443 1.550082 3.536716 2.560007 0.000000 4.979182 3.739238 3.538811 2.432124 3.591991 2.478542 3.566797 3.064279 6.455918 2.593658 5.153976 1.559186 5.690465 4.283540 0.000000 3.379668 6.958149 6.330260 4.967703 2.391007 6.808045 2.488370 3.568978 3.855291 4.551886 2.634199 4.629477 1.542452 2.932652 4.985489 0.000000 4.028838 1.396165 1.249269 5.444838 5.672537 5.050100 5.099068 2.452167 5.542044 1.530616 4.793516 2.539183 5.969189 3.594788 3.072965 5.921788 0.000000 6.125514 4.866268 4.977827 1.427538 3.654204 1.243535 4.241573 4.442201 7.719812 3.930618 6.335116 2.535428 6.596129 5.527026 1.511429 5.611802 4.462899 0.000000 3.992138 6.438552 5.704118 3.625012 1.386471 5.551864 1.259483 3.238681 4.565265 4.110586 3.128781 3.864429 2.595320 3.229279 3.814449 1.519109 5.369667 4.327332 0.000000 2.377194 2.588474 3.231502 5.325706 4.774692 5.451216 4.832090 2.070292 4.874585 1.106449 4.071587 2.177461 4.926197 2.538606 3.530114 4.716034 2.159321 4.707718 4.591556 0.000000 3.345255 6.019802 4.515085 5.916885 4.366644 7.211620 2.581665 2.499198 2.100605 3.957408 1.104370 4.768287 2.169574 2.174353 4.828236 3.054787 4.684742 6.025944 3.066159 4.437303 0.000000 3.608606 3.953612 4.405052 3.056949 2.821602 3.669281 3.735602 2.746263 5.851950 2.167997 4.567888 1.104502 4.820263 3.402907 2.197742 3.903864 3.474487 2.778268 3.266854 2.455760 4.727079 0.000000 4.558416 2.673012 3.835755 3.771073 4.493451 3.177387 5.089344 3.445180 6.886109 2.184212 5.754325 1.104357 6.333717 4.419004 2.197048 5.609956 2.759241 2.794840 4.901062 2.488039 5.812582 1.791527 0.000000 3.125101 7.620936 6.849435 6.989081 4.516304 8.628961 4.050895 4.188550 2.531201 5.346248 2.167830 5.962060 1.106378 2.979417 6.536559 2.145526 6.558608 7.437750 3.499335 5.261940 3.041019 5.389023 6.895899 0.000000 4.171864 7.937882 6.744168 6.557942 4.256621 8.358363 3.090053 4.276054 2.801968 5.630454 2.156002 6.118170 1.103658 3.468192 6.260656 2.197423 6.701139 7.117744 2.977202 5.888490 2.346183 5.664842 7.175799 1.777336 0.000000 3.231001 4.078534 2.691476 4.631023 3.973286 5.397754 2.625355 1.022399 3.688142 2.145842 2.577410 2.919959 3.652164 2.080241 2.923876 3.767368 2.730820 4.320273 3.156266 2.992078 2.146596 3.259616 3.908136 4.498167 4.168839 0.000000 5.548406 3.320694 3.001944 3.292819 4.665622 2.664333 4.323319 3.471712 6.879509 2.866479 5.697149 2.196299 6.444321 4.819488 1.103904 5.913320 2.751146 2.118189 4.760033 3.860795 5.272105 3.107823 2.521088 7.302757 6.977120 3.218306 0.000000 4.767139 4.394993 3.640557 2.493801 3.105422 3.283777 2.554044 2.721696 5.785592 2.820796 4.440097 2.200705 4.926495 3.862088 1.104048 4.310886 3.424976 2.143415 3.034749 3.818958 3.976692 2.558043 3.110671 5.867664 5.368509 2.309083 1.797627 0.000000 2.825341 6.531578 6.264513 4.992711 2.508153 6.640501 3.214364 3.473556 4.137967 4.183614 2.994461 4.233841 2.190092 2.766859 4.908259 1.105948 5.658278 5.517533 2.123468 4.127072 3.632204 3.387769 5.093252 2.416428 3.101933 3.948970 5.864380 4.456364 0.000000 4.350175 8.007939 7.412707 5.394677 2.694875 7.419049 3.132838 4.669572 4.636614 5.608652 3.567954 5.541182 2.183202 4.014297 5.823433 1.107671 6.999770 6.248020 2.133789 5.744691 3.952787 4.719744 6.485075 2.522880 2.476676 4.821063 6.801957 5.137872 1.761732 0.000000 2.765201 6.908315 5.968077 8.120821 6.117009 9.297245 5.150934 3.956130 1.028005 5.080410 2.089875 6.241104 2.758588 2.710917 6.935632 4.062621 5.870078 8.172823 5.007050 4.888779 2.977065 6.032151 7.073386 2.414426 3.285218 4.321736 7.407341 6.369605 4.123865 4.785828 0.000000 3.458277 6.463818 5.041828 8.029733 6.424517 9.033301 4.931254 3.640742 1.026150 4.864890 2.110067 6.145578 3.381678 2.871283 6.566692 4.699474 5.285763 7.930371 5.200065 4.962178 2.375191 6.204121 7.011931 3.550628 3.643655 3.681589 6.829249 5.930959 4.967435 5.548317 1.696665 0.000000 5.651909 0.995730 2.417917 6.698329 7.382606 5.635822 6.994137 4.406641 7.304720 3.283868 6.702280 3.878232 7.903357 5.449634 4.367093 7.820367 1.972189 5.463865 7.249956 3.529351 6.614066 4.882129 3.523420 8.424189 8.660880 4.679032 3.731445 5.007814 7.453341 8.884048 7.545033 6.935061 0.000000 7.140886 6.768382 6.827542 0.994743 3.367012 2.395536 4.568817 5.763604 8.614247 5.516506 7.148146 4.095901 6.980186 6.579881 3.296523 5.722011 6.314506 1.996243 4.423656 6.172571 6.873129 3.831096 4.415515 7.800800 7.372450 5.625372 4.049773 3.459558 5.721201 6.019356 9.048722 9.006522 7.426627 0.000000 5.209086 6.334005 6.012317 1.751104 1.012277 3.924117 2.464055 4.107294 6.399610 4.369257 4.927670 3.396997 4.574177 4.584661 3.006928 3.300564 5.527927 2.811816 2.012281 4.954502 4.765407 2.787747 4.209326 5.395178 4.976898 4.022446 4.057288 2.580486 3.444186 3.648914 6.813376 6.923177 7.131686 2.436712 0.000000 C10H16N2O7 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 0 0 260.1161999999999 AuxInfo=1/0/N:13,12,16,15,11,10,19,18,14,17,9,8,5,7,4,6,1,2,3/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:35O1OO1OOO1O1NNCCCCC3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s4s6s15;s5s7s16;s10;s11;s12;s12;s13;s13;s8;s15;s15;s16;s16;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4258396 0.2960604 0.1971964 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= 10731 NPrTT= 55062 LenC2= 9610 LenP2D= 31119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.48D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1025.03523479961 -1025.17720427610 -0.141969476485 -1025.28792385026 -0.110719574159 -1024.38892915185 0.898994698406 -1025.50357659520 -1.114647443349 -1025.54409590907 -0.040519313869 -1025.56911366231 -0.025017753244 -1025.56956946876 -0.000455806444 -1025.56964524077 -0.000075772008 -1025.56965767980 -0.000012439032 -1025.56991636990 -0.000258690102 -1025.56991671653 -0.000000346636 -1025.56991684258 -0.000000126041 -1025.56991721934 -0.000000376765 -1025.56991725616 -0.000000036820 -1025.56991725730 -0.000000001140 -1025.56991725782 -0.000000000516 -1025.56991725784 -0.000000000024 -1025.56991725786 -0.000000000022 -1025.56991726 19 1.021011954734e+03 -5.546207027661e+03 1.928405057240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.03D+02 5.10D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.35D+02 2.81D+00. 105 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.85D-01 9.70D-02. 105 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.65D-04 1.10D-03. 77 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.51D-08 1.85D-05. 10 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 4.16D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 7.92D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.013 1.267 138.299 1.175 -5.470 116.706 272.613 7.133 205.241 1.984 -13.290 263.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2846.100S 2017-07-26T05:43:32.000+02:00 -18.84774 -18.83357 -18.79924 -18.79899 -18.79131 -18.76656 -18.74035 -14.03861 -13.97947 -10.07036 -10.05984 -10.03950 -10.00259 -9.97847 -9.94193 -9.94125 -9.93806 -9.91701 -9.90437 -1.04625 -1.04077 -1.01123 -0.96915 -0.96190 -0.95279 -0.93065 -0.86266 -0.81160 -0.76031 -0.72448 -0.70761 -0.64822 -0.62619 -0.60284 -0.58002 -0.56167 -0.54294 -0.52765 -0.48534 -0.47733 -0.46474 -0.45697 -0.45235 -0.44672 -0.43810 -0.43208 -0.42820 -0.42371 -0.41069 -0.40825 -0.40585 -0.38623 -0.38401 -0.37240 -0.36609 -0.36244 -0.35607 -0.34368 -0.33587 -0.33511 -0.33249 -0.31996 -0.31055 -0.30653 -0.30298 -0.29895 -0.27525 -0.26361 -0.25689 -0.23273 -0.23089 -0.21892 -0.18225 -0.08664 -0.07216 -0.05585 -0.03298 0.00557 0.01778 0.04798 0.06839 0.07457 0.08170 0.08745 0.09810 0.10218 0.11194 0.12268 0.12799 0.13202 0.13813 0.13896 0.14651 0.15176 0.15697 0.16060 0.16403 0.16949 0.17823 0.18567 0.19295 0.19608 0.20689 0.20967 0.21838 0.23243 0.24410 0.24869 0.25723 0.26441 0.27850 0.28461 0.30158 0.30464 0.31223 0.32427 0.33192 0.34214 0.34781 0.35778 0.36973 0.37332 0.38085 0.38671 0.39529 0.40309 0.40648 0.41546 0.42115 0.44113 0.45140 0.45883 0.46996 0.47492 0.48439 0.48730 0.50060 0.51033 0.51856 0.53165 0.54944 0.55182 0.56032 0.58505 0.59946 0.60951 0.62412 0.63954 0.65682 0.65824 0.66964 0.69499 0.70102 0.71432 0.72631 0.74520 0.75375 0.75920 0.77497 0.77900 0.79136 0.81154 0.81801 0.82811 0.84125 0.85280 0.86185 0.88880 0.89312 0.91472 0.91601 0.94929 0.95491 0.97474 0.98383 0.99351 1.01730 1.04403 1.05468 1.06157 1.07509 1.09944 1.11859 1.12346 1.13903 1.15806 1.18785 1.20060 1.21459 1.24280 1.27971 1.32560 1.39586 1.42593 1.47640 1.52119 1.56658 1.60000 1.65512 1.67123 1.68929 1.73152 1.76423 22.33487 22.36529 22.41920 22.47018 22.56272 22.58463 22.60802 22.62131 22.63337 22.67176 31.48883 31.49675 41.40985 41.44044 41.49264 41.50231 41.51234 41.55797 41.58141 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 34 35 O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276816 -0.405000 -0.222859 -0.491190 -0.446569 -0.199213 -0.283652 -0.396369 -0.565283 -0.153153 -0.265816 -0.409755 -0.374900 0.209449 -0.492385 -0.508782 0.143461 0.220549 0.207409 0.316142 0.262310 0.256737 0.258936 0.213250 0.240873 0.338823 0.259692 0.268038 0.271635 0.254655 0.280967 0.270943 0.388100 0.402312 0.427461 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 O O O O O O O N N C C C C C C C C C C -0.276816 -0.016900 -0.222859 -0.088877 -0.019109 -0.199213 -0.283652 -0.057546 -0.013374 0.162989 -0.003505 0.105919 0.079223 0.209449 0.035344 0.017507 0.143461 0.220549 0.207409 0.00000 8.00067685e-01 -2.08511283e-01 9.54752924e-02 1.75012912e+02 1.26659610e+00 1.38298909e+02 1.17523603e+00 -5.47019128e+00 1.16706412e+02 -6.3725 -0.0010 -0.0007 -0.0005 3.3552 13.1513 21.2293 32.1302 41.3169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0079 32.0051 41.3098 56.3560 61.1609 78.3695 88.7690 93.5922 104.1719 129.7751 134.9888 150.7234 178.0996 195.0965 198.5274 238.1121 252.7976 256.5507 302.2647 328.6932 351.0316 392.3868 416.6280 460.0535 512.3295 529.8008 539.5017 548.1012 566.0862 590.0079 594.7835 609.8435 625.4314 658.3642 680.4891 704.5967 726.5230 732.2708 766.3304 791.6094 799.0654 832.2015 865.7865 867.0347 909.0969 936.3974 962.6749 1008.6285 1029.6262 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1.4149 1.7926 1.0898 1.0884 1.0921 1.1398 1.7554 5.4199 5.8576 1.1184 8.8091 8.3894 1.0616 1.0602 1.0628 1.0618 1.0793 1.0861 1.0976 1.1040 1.1011 1.1056 1.0681 1.0451 1.0643 1.0641 1.0773 1.0968 0.0026 0.0043 0.0115 0.0122 0.0153 0.0276 0.0259 0.0296 0.0290 0.0471 0.0684 0.0454 0.0818 0.0706 0.1360 0.1095 0.1011 0.1480 0.0770 0.2197 0.3050 0.4391 0.3027 0.4304 0.5160 0.4165 0.6242 0.4815 0.3950 0.4171 0.3915 0.4311 0.3532 0.4690 0.9458 0.6983 1.4520 2.1117 0.6011 0.8330 1.1862 1.5003 1.0372 0.5982 1.6260 1.3447 1.1489 1.4659 2.0535 1.7148 1.8429 1.9325 1.3484 2.0641 1.8406 1.4352 1.5192 1.1312 1.0788 1.5407 1.2600 1.3066 1.4687 1.3001 1.2385 1.4015 1.3869 1.5532 1.4350 1.5887 1.6177 1.5791 2.0276 1.3296 1.3505 1.3765 1.4584 2.3034 8.2785 9.2031 1.7865 14.3200 14.2145 5.6225 5.6660 5.6824 5.7039 5.8364 5.8952 6.0152 6.1539 6.1614 6.2485 6.4268 7.2494 7.7431 7.7948 7.9814 8.1862 1.2870 5.7163 1.0076 1.5727 1.3263 0.1769 0.6539 1.7069 0.7474 4.5966 4.1450 13.0475 2.2598 4.9775 6.6624 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