Gaussian 09 GINC-KIMIK2068 CBGUSER 000290005 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.1622999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,15,18,13,11,12,14,17,16,10,7,9,8,4,2,3,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,12.3,13.3,21.1,22.1/rA:41OOOOO1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s2;s3s11;s4s11;s1s7s12;s1s13;s5s7s8;s6s9s10;s10;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s15;s7;s2;s3;s4;s8;s9;s10;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24072.inp" -scrdir="/scratch/" chk=000290005.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290005 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 18 18 19 19 20 20 21 21 22 22 23 14 15 11 31 12 32 13 33 16 17 14 16 30 9 16 34 17 35 17 18 36 12 13 24 14 25 15 26 27 28 29 19 20 21 37 22 38 23 39 23 40 41 1.4557 1.4361 1.4239 0.9973 1.4327 0.9864 1.4327 0.9896 1.2171 1.2174 1.4684 1.4123 1.0214 1.4087 1.4549 1.0387 1.4629 1.0374 1.4025 1.4368 1.0226 1.5526 1.5467 1.1168 1.5516 1.1114 1.5317 1.1156 1.1215 1.1038 1.1087 1.4105 1.4039 1.3952 1.0866 1.3962 1.0953 1.3989 1.09 1.3983 1.0906 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 14 11 12 13 14 14 16 9 9 16 8 8 17 17 17 18 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 7 7 12 1 1 1 13 13 28 5 5 7 6 6 9 10 10 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 31 32 33 16 30 30 16 34 34 17 35 35 18 36 36 12 13 24 13 24 24 11 14 25 14 25 25 11 15 26 15 26 26 7 12 27 12 27 27 13 28 29 28 29 29 7 8 8 9 10 10 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 114.4779 110.1646 109.6978 109.8793 118.3134 115.4027 119.7834 115.5352 110.4752 116.7441 115.3329 110.3559 116.9182 124.6671 119.3094 115.7556 107.802 109.2931 103.8596 113.78 109.6276 111.9286 107.7692 102.6338 109.5852 113.1987 110.4552 112.7675 107.4796 111.0659 102.8386 111.4294 110.8956 112.6988 101.6184 109.8784 110.4009 111.1758 111.8638 111.4877 108.8534 110.4108 102.3337 112.8067 112.2978 109.6385 124.0357 121.0264 114.8739 119.7292 126.0676 113.9772 116.7782 122.5408 120.6761 119.1398 121.1002 119.7599 119.1003 120.7406 120.1592 120.5902 119.512 119.8978 120.7543 119.31 119.9358 119.7393 120.1086 120.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 15 15 15 14 14 14 31 31 31 32 32 32 33 33 33 16 16 16 30 30 30 14 14 30 30 16 16 34 34 9 9 34 34 8 8 35 35 18 18 36 36 17 17 36 36 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 24 3 3 3 11 11 11 25 25 25 4 4 4 11 11 11 26 26 26 10 10 20 20 10 10 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 14 15 15 15 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 9 9 9 9 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 12 12 12 12 12 12 12 12 12 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 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 12 27 13 28 29 12 13 24 11 14 25 11 15 26 1 12 27 1 12 27 5 8 5 8 17 35 17 35 5 7 5 7 6 10 6 10 6 9 6 9 19 20 19 20 3 14 25 3 14 25 3 14 25 4 15 26 4 15 26 4 15 26 1 7 27 1 7 27 1 7 27 1 28 29 1 28 29 1 28 29 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 178.8188 61.0119 -62.3585 -66.1794 58.1606 174.8039 -90.0873 34.0451 153.6427 67.5885 -172.6922 -52.646 -83.7901 38.3352 159.1263 102.9515 -140.1813 -14.821 -48.7464 68.1208 -166.5189 11.7183 -165.393 162.1499 -14.9614 84.5955 -50.6304 -50.6991 174.0749 16.1933 -166.6001 148.6352 -34.1582 16.7757 -168.3583 148.9961 -36.138 2.5577 -171.9256 176.3485 1.8651 174.9324 -5.8712 0.9432 -179.8603 -85.5517 161.6664 34.1328 153.0691 40.2872 -87.2463 26.8827 -85.8993 146.5672 -43.3297 -165.2289 68.3604 77.2156 -44.6836 -171.0943 -157.8187 80.2822 -46.1285 -161.8162 86.485 -39.0852 -45.9462 -157.645 76.7848 80.3682 -31.3306 -156.9008 -64.3327 172.7545 48.2483 55.4665 -67.4463 168.0475 -179.1185 57.9687 -66.5375 179.0827 -0.81 -0.1296 179.9776 -179.0794 0.8984 0.0865 -179.9358 0.1063 -179.9143 -179.9995 -0.0201 -0.0196 179.9473 -179.9975 -0.0306 -0.041 179.9852 179.9797 0.0059 -0.0032 179.9706 -179.9699 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11491 LenP2D= 35691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.29D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00245 0.00380 0.00453 0.00537 0.00626 0.00736 0.00836 0.00907 0.01131 0.01170 0.01315 0.01367 0.01423 0.01476 0.01572 0.01736 0.01870 0.02017 0.02072 0.02108 0.02112 0.02120 0.02128 0.02139 0.02296 0.03065 0.03224 0.04563 0.04744 0.04980 0.05090 0.05191 0.05488 0.05609 0.05956 0.06172 0.06636 0.06800 0.07069 0.07712 0.08835 0.10186 0.10542 0.11290 0.11674 0.13599 0.14894 0.15574 0.15838 0.15900 0.15969 0.15999 0.16002 0.16022 0.16175 0.16365 0.16526 0.16956 0.17448 0.19070 0.20131 0.20845 0.21611 0.21942 0.22002 0.22115 0.22676 0.23130 0.23538 0.24786 0.24927 0.25463 0.25976 0.26790 0.28094 0.28837 0.29728 0.31585 0.31978 0.32069 0.32147 0.32481 0.32752 0.33268 0.33507 0.34709 0.34791 0.34833 0.35059 0.35173 0.35420 0.36871 0.37130 0.38433 0.40006 0.40793 0.41032 0.41397 0.41911 0.42152 0.42811 0.43672 0.44002 0.44147 0.44670 0.45150 0.45664 0.45931 0.46866 0.48836 0.49635 0.49804 0.50324 0.54375 0.74039 0.95382 RFO step: Lambda=-4.17021968D-08. 1 2 3 0.00150445 0.00000124 0.00000000 0.00000074 0.00000026 0.00000026 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 R35 R36 R37 R38 R39 R40 R41 R42 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.85121 2.79230 2.77463 1.88465 2.75530 1.87908 2.79875 1.88023 2.38274 2.38350 2.70052 2.64323 1.92835 2.62988 2.66933 1.93040 2.68939 1.93221 2.63725 2.69262 1.93224 2.92529 2.92285 2.08916 2.90939 2.10886 2.90598 2.08445 2.09518 2.09781 2.08189 2.68619 2.68405 2.66321 2.07548 2.66778 2.06247 2.67277 2.07047 2.67138 2.07095 2.06935 1.91051 1.84870 1.86465 1.86868 2.10143 2.06764 2.10485 2.07622 2.01830 2.12813 2.06930 2.00544 2.12399 2.22969 2.04774 2.00560 1.90095 1.93586 1.84034 1.95143 1.89931 1.93221 1.93081 1.91118 1.92480 1.91939 1.88662 1.89051 1.89150 1.93420 1.83327 1.92745 1.92283 1.95172 1.90721 1.85195 1.87890 1.97044 1.90251 1.94982 1.90252 1.92827 1.84397 1.93902 1.93715 1.91074 2.16521 2.13471 1.98206 2.11768 2.20282 1.96136 2.04459 2.14928 2.08931 2.09998 2.09312 2.09009 2.08033 2.08546 2.11736 2.09948 2.08511 2.09860 2.11806 2.07370 2.09141 2.07920 2.10074 2.10324 -2.95043 1.20331 -0.88656 -1.17031 0.96507 3.03003 -1.50445 0.65039 2.74284 0.77712 2.89534 -1.30913 -1.51828 0.59927 2.70995 1.56028 -2.66645 -0.48878 -1.72624 0.33022 2.50789 0.04646 -3.04331 -2.94710 0.24632 1.45667 -1.26287 -1.32558 2.23806 0.26382 -2.92857 3.02257 -0.16982 0.31093 -2.88272 3.00062 -0.19302 0.06966 -3.01682 -3.05217 0.14453 3.11379 -0.03006 -0.04717 3.09217 -1.09569 3.07412 1.01340 3.04196 0.92859 -1.13214 0.90218 -1.21119 3.01127 -0.87548 -2.99719 1.12139 1.25009 -0.87162 -3.03623 -2.91220 1.24928 -0.91533 3.09731 1.00871 -1.14295 -1.06077 3.13381 0.98216 0.99755 -1.09105 3.04048 -1.11667 3.03763 0.90726 0.97957 -1.14931 3.00350 3.12746 0.99857 -1.13180 3.14128 0.00008 0.00187 -3.13934 3.13977 -0.00978 -0.00414 3.12950 0.00151 -3.14039 -3.14047 0.00082 0.00313 3.14046 -3.13036 0.00697 -0.00254 -3.14122 3.13936 0.00068 0.00021 3.13888 -3.13708 0.00159 -0.00006 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00005 -0.00003 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00011 0.00013 0.00000 -0.00002 -0.00038 -0.00019 -0.00034 -0.00034 -0.00015 -0.00030 -0.00040 -0.00022 -0.00037 -0.00041 -0.00038 -0.00034 -0.00033 -0.00030 -0.00026 -0.00031 -0.00028 -0.00023 0.00010 0.00010 0.00003 0.00003 -0.00013 -0.00018 -0.00006 -0.00011 0.00003 0.00000 0.00003 0.00000 0.00003 0.00003 0.00008 0.00008 -0.00006 -0.00005 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00018 -0.00007 -0.00002 0.00003 0.00005 0.00000 0.00006 -0.00002 0.00006 -0.00004 0.00005 -0.00009 0.00000 0.00008 -0.00005 -0.00002 0.00006 0.00003 0.00002 -0.00003 0.00000 -0.00004 0.00011 0.00000 -0.00011 -0.00002 -0.00001 0.00002 0.00004 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00011 0.00001 -0.00003 0.00004 0.00003 0.00002 0.00016 -0.00007 -0.00013 -0.00022 0.00003 -0.00005 0.00001 0.00007 0.00003 0.00012 -0.00010 -0.00002 -0.00008 0.00007 0.00007 -0.00002 -0.00017 0.00003 0.00002 0.00000 0.00009 -0.00011 0.00002 0.00000 0.00000 -0.00007 -0.00015 0.00004 0.00002 0.00016 -0.00001 0.00014 0.00001 -0.00001 -0.00010 0.00000 -0.00003 -0.00005 -0.00001 0.00006 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00016 0.00027 0.00034 0.00025 0.00022 0.00018 -0.00047 -0.00052 -0.00054 -0.00054 -0.00066 -0.00061 0.00047 0.00055 0.00052 -0.00065 -0.00087 -0.00076 -0.00048 -0.00070 -0.00059 0.00070 0.00073 0.00053 0.00056 -0.00081 0.00023 -0.00146 -0.00041 0.00018 0.00015 0.00083 0.00080 0.00139 0.00114 0.00029 0.00005 0.00083 0.00109 0.00124 0.00151 0.00073 0.00069 0.00033 0.00028 0.00050 0.00048 0.00054 0.00048 0.00046 0.00051 0.00067 0.00065 0.00070 0.00017 0.00004 0.00004 0.00021 0.00008 0.00008 0.00005 -0.00008 -0.00008 -0.00066 -0.00049 -0.00070 -0.00064 -0.00047 -0.00068 -0.00069 -0.00052 -0.00073 -0.00051 -0.00055 -0.00044 -0.00044 -0.00047 -0.00036 -0.00043 -0.00046 -0.00035 0.00003 0.00001 0.00007 0.00006 -0.00004 -0.00014 -0.00009 -0.00019 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00013 0.00008 -0.00007 0.00000 -0.00004 0.00003 0.00005 -0.00002 0.00009 0.00003 2.85103 2.79223 2.77461 1.88469 2.75535 1.87908 2.79881 1.88021 2.38280 2.38346 2.70057 2.64313 1.92836 2.62996 2.66928 1.93038 2.68945 1.93224 2.63726 2.69260 1.93224 2.92525 2.92295 2.08915 2.90928 2.10884 2.90597 2.08447 2.09522 2.09785 2.08187 2.68619 2.68406 2.66321 2.07547 2.66777 2.06248 2.67276 2.07047 2.67138 2.07095 2.06934 1.91053 1.84876 1.86459 1.86879 2.10145 2.06761 2.10489 2.07625 2.01831 2.12829 2.06922 2.00531 2.12378 2.22972 2.04769 2.00561 1.90102 1.93589 1.84046 1.95133 1.89929 1.93213 1.93087 1.91125 1.92478 1.91921 1.88666 1.89053 1.89150 1.93429 1.83316 1.92746 1.92283 1.95172 1.90715 1.85180 1.87894 1.97046 1.90266 1.94980 1.90266 1.92827 1.84396 1.93892 1.93715 1.91071 2.16517 2.13470 1.98211 2.11765 2.20284 1.96136 2.04461 2.14928 2.08929 2.09998 2.09312 2.09008 2.08035 2.08545 2.11736 2.09949 2.08510 2.09860 2.11806 2.07368 2.09143 2.07919 2.10072 2.10326 -2.95027 1.20358 -0.88622 -1.17006 0.96530 3.03021 -1.50492 0.64986 2.74230 0.77658 2.89468 -1.30974 -1.51781 0.59982 2.71048 1.55963 -2.66732 -0.48954 -1.72672 0.32952 2.50730 0.04716 -3.04258 -2.94657 0.24688 1.45586 -1.26264 -1.32704 2.23765 0.26400 -2.92842 3.02340 -0.16902 0.31232 -2.88158 3.00092 -0.19298 0.07049 -3.01573 -3.05092 0.14604 3.11452 -0.02938 -0.04684 3.09245 -1.09519 3.07460 1.01393 3.04244 0.92905 -1.13162 0.90285 -1.21054 3.01198 -0.87531 -2.99715 1.12142 1.25030 -0.87154 -3.03615 -2.91215 1.24920 -0.91542 3.09665 1.00822 -1.14365 -1.06141 3.13335 0.98148 0.99687 -1.09156 3.03975 -1.11718 3.03708 0.90682 0.97914 -1.14979 3.00313 3.12703 0.99811 -1.13216 3.14131 0.00009 0.00194 -3.13928 3.13973 -0.00992 -0.00422 3.12932 0.00151 -3.14041 -3.14045 0.00081 0.00316 3.14044 -3.13023 0.00706 -0.00260 -3.14122 3.13932 0.00071 0.00026 3.13886 -3.13699 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.006931 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.142590e-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 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 18 18 19 19 20 20 21 21 22 22 23 14 15 11 31 12 32 13 33 16 17 14 16 30 9 16 34 17 35 17 18 36 12 13 24 14 25 15 26 27 28 29 19 20 21 37 22 38 23 39 23 40 41 1.5088 1.4776 1.4683 0.9973 1.458 0.9944 1.481 0.995 1.2609 1.2613 1.4291 1.3987 1.0204 1.3917 1.4125 1.0215 1.4232 1.0225 1.3956 1.4249 1.0225 1.548 1.5467 1.1055 1.5396 1.116 1.5378 1.103 1.1087 1.1101 1.1017 1.4215 1.4203 1.4093 1.0983 1.4117 1.0914 1.4144 1.0956 1.4136 1.0959 1.0951 -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 = 0.0001|-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 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 14 11 12 13 14 14 16 9 9 16 8 8 17 17 17 18 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 7 7 12 1 1 1 13 13 28 5 5 7 6 6 9 10 10 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 31 32 33 16 30 30 16 34 34 17 35 35 18 36 36 12 13 24 13 24 24 11 14 25 14 25 25 11 15 26 15 26 26 7 12 27 12 27 27 13 28 29 28 29 29 7 8 8 9 10 10 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 109.4643 105.9226 106.8365 107.0672 120.4033 118.4673 120.5989 118.9584 115.6398 121.9328 118.5619 114.9031 121.6959 127.7518 117.3269 114.9126 108.9163 110.9168 105.4438 111.8088 108.8226 110.7075 110.627 109.5024 110.2828 109.9727 108.0956 108.3182 108.3749 110.8213 105.0388 110.4346 110.1698 111.8254 109.2753 106.109 107.6531 112.898 109.0055 111.7162 109.0064 110.4815 105.6514 111.0977 110.9906 109.4776 124.0574 122.31 113.5634 121.3342 126.2123 112.3775 117.1462 123.1449 119.7087 120.3199 119.9268 119.7533 119.1942 119.4882 121.316 120.2911 119.4681 120.2408 121.3561 118.8145 119.8289 119.1295 120.3633 120.507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 15 14 14 14 31 31 31 32 32 32 33 33 33 16 16 16 30 30 30 14 14 30 30 16 16 34 34 9 9 34 34 8 8 35 35 18 18 36 36 17 17 36 36 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 24 3 3 3 11 11 11 25 25 25 4 4 4 11 11 11 26 26 26 10 10 20 20 10 10 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 14 15 15 15 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 9 9 9 9 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 12 12 12 12 12 12 12 12 12 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 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 12 27 13 28 29 12 13 24 11 14 25 11 15 26 1 12 27 1 12 27 5 8 5 8 17 35 17 35 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0.047 0.1792 179.9351 -179.3564 0.3995 -0.1455 -179.9786 179.8719 0.0387 0.0119 179.8448 -179.7415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 308.1622999999998 AuxInfo=1/0/N:23,21,22,19,20,15,18,13,11,12,14,17,16,10,7,9,8,4,2,3,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,12.3,13.3,21.1,22.1/rA:41OOOOO1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s2;s3s11;s4s11;s1s7s12;s1s13;s5s7s8;s6s9s10;s10;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s15;s7;s2;s3;s4;s8;s9;s10;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.067770 0.000000 3.610392 3.048612 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2.454749 1.458041 3.077126 4.262005 6.168506 2.474800 4.794338 6.036419 7.747861 1.547996 0.000000 2.455231 2.483878 3.843647 1.481036 5.444551 8.328957 4.288614 6.552822 7.733741 9.508498 1.546703 2.562731 0.000000 1.508795 3.812530 2.448474 3.658765 2.834812 5.412913 1.429054 3.686448 4.859363 6.639089 2.528781 1.539585 2.946394 0.000000 1.477623 3.830106 4.249855 2.485424 4.362652 7.691795 3.683211 5.690619 6.763124 8.551630 2.533357 2.923177 1.537778 2.438363 0.000000 3.223478 6.159754 3.979384 5.934420 1.260892 3.444269 1.398735 1.412547 2.415705 4.315284 4.944174 3.741025 5.327308 2.453944 4.430997 0.000000 6.437818 8.876524 6.184147 9.077527 3.439465 1.261296 4.346956 2.419922 1.423166 1.395571 7.809362 6.528902 8.438896 5.511132 7.590357 3.214617 0.000000 8.730135 10.998199 8.269021 11.410458 5.419918 3.015978 6.753962 4.922504 3.719938 1.424874 9.933064 8.773623 10.621727 7.769554 9.734496 5.564985 2.532348 0.000000 9.749322 12.213381 9.556843 12.519327 6.345181 4.413709 7.927011 6.040892 4.735513 2.428804 11.084854 9.989256 11.684528 8.892172 10.695922 6.654062 3.765672 1.421471 0.000000 9.165603 10.926641 8.101730 11.657511 6.024021 2.934074 7.035055 5.426966 4.448000 2.502136 10.001913 8.825913 10.872121 8.031514 10.159113 6.029591 3.057281 1.420338 2.457459 0.000000 11.017841 13.249663 10.553097 13.734308 7.607572 5.412066 9.149739 7.333976 6.066407 3.730670 12.174044 11.103263 12.857711 10.083799 11.924635 7.923105 4.977534 2.455477 1.409310 2.836889 0.000000 10.508557 12.083545 9.265808 12.960068 7.342242 4.295642 8.393570 6.838368 5.842693 3.771374 11.204850 10.077346 12.130294 9.338988 11.449498 7.408631 4.464376 2.442627 2.813412 1.411729 2.438312 0.000000 11.372428 13.199053 10.431369 13.947596 8.054815 5.374005 9.366045 7.687104 6.542559 4.263623 12.238471 11.152716 13.072766 10.294224 12.280323 8.262175 5.269366 2.840313 2.448959 2.463384 1.414370 1.413635 0.000000 3.408480 2.059743 2.652362 3.414273 5.068055 7.422625 4.140990 6.346355 7.391851 8.771431 1.105535 2.173201 2.196305 2.833851 2.885709 5.058277 7.738093 9.673643 10.780479 9.713381 11.807223 10.849522 11.848136 0.000000 2.624708 2.667490 2.121168 2.761501 4.868460 6.565658 2.748203 4.978481 6.319596 8.216946 2.171360 1.115963 2.826749 2.166953 3.296660 4.137329 6.930436 9.300450 10.543739 9.362107 11.693325 10.648146 11.750325 3.080545 0.000000 3.429525 2.779886 4.645613 2.063479 6.255744 9.249163 5.315563 7.555212 8.684222 10.364860 2.187583 3.515385 1.103043 3.927376 2.200616 6.277977 9.351237 11.441203 12.463468 11.688626 13.608567 12.908836 13.824736 2.491802 3.844108 0.000000 2.126102 4.146053 2.777067 4.285582 2.455801 5.350173 2.074470 3.945721 4.892719 6.379480 2.767109 2.205171 3.233823 1.108722 2.580663 2.561473 5.394067 7.430786 8.483944 7.710869 9.631777 8.963047 9.856719 2.627426 3.105999 4.011939 0.000000 2.136267 4.225566 4.415862 3.451285 4.047454 7.538005 3.911794 5.766744 6.684157 8.241335 2.842982 3.320563 2.196836 2.651767 1.110112 4.407027 7.396283 9.353239 10.247687 9.792849 11.432224 11.029697 11.801150 2.755859 3.976574 2.546215 2.303305 0.000000 2.067713 4.648044 5.290241 2.695615 4.986631 8.471117 4.442850 6.261178 7.299401 9.162808 3.496394 3.907784 2.189113 3.366898 1.101687 5.091174 8.254743 10.404055 11.296549 10.933218 12.567373 12.244634 13.014885 3.906011 4.085586 2.588152 3.561845 1.806004 0.000000 3.008948 4.969171 2.815833 4.901230 3.248095 4.276290 1.020441 2.531127 3.887609 5.872884 4.101122 2.594573 4.692102 2.115107 4.331815 2.109704 4.544127 7.014497 8.263825 7.173542 9.456004 8.525734 9.581714 4.576330 2.536998 5.762781 2.932871 4.717111 5.067588 0.000000 4.222162 0.997316 3.519411 2.223238 6.941738 8.907123 5.190397 7.517145 8.808112 10.559756 1.988444 2.812876 2.462603 4.131831 3.894740 6.496333 9.331602 11.562300 12.783518 11.540449 13.869426 12.742199 13.859717 2.843470 2.642971 2.786136 4.649817 4.512214 4.537333 5.146344 0.000000 4.414192 2.422957 0.994368 4.463864 5.515974 6.414101 3.848211 5.844977 6.972347 8.334717 2.507806 1.988596 3.997646 3.286158 4.721570 4.972238 7.101826 9.122039 10.423647 8.862241 11.368312 9.967217 11.170120 2.695783 2.456702 4.660285 3.592374 4.924306 5.745824 3.690593 3.090178 0.000000 2.436488 3.369400 4.333969 0.994975 5.824516 8.408807 4.171785 6.279678 7.589927 9.666016 2.832514 2.942249 2.012069 3.295472 2.468542 5.353935 8.491888 10.892193 12.000334 11.188937 13.251016 12.526793 13.503011 3.836912 2.420157 2.849677 4.098227 3.546381 2.618229 4.262460 2.831604 4.555899 0.000000 4.679265 7.248345 4.830818 7.026193 3.259137 2.900134 2.552369 1.021525 2.051971 4.150962 6.298499 4.834271 6.781736 3.980070 6.087883 2.136639 2.858753 5.363058 6.557290 5.700373 7.795734 7.092944 8.037227 6.620354 4.831183 7.834818 4.447092 6.308258 6.668448 2.304783 7.450022 5.739060 6.284405 0.000000 5.676111 8.982787 6.688774 8.528318 2.876331 3.258595 4.127654 2.044650 1.022480 2.535163 7.745666 6.556626 7.980828 5.236661 6.855942 2.823755 2.144756 3.955144 4.707810 4.936880 6.102509 6.276138 6.783206 7.799991 6.849587 8.892451 5.206174 6.734645 7.269117 4.523742 9.290053 7.677209 7.842749 2.809295 0.000000 7.501134 10.422751 7.913852 10.351382 4.207579 3.242674 5.809315 3.801990 2.446147 1.022495 9.208758 8.074242 9.624093 6.831930 8.537759 4.460716 2.074430 2.074411 2.527312 3.377211 3.933660 4.516787 4.753122 9.054418 8.533593 10.459992 6.551843 8.209096 9.046003 6.208473 10.877351 8.864009 9.758800 4.459203 2.203416 0.000000 9.664434 12.440516 9.890648 12.518923 6.266392 4.919925 8.013241 6.067857 4.709589 2.638519 11.233495 10.171175 11.693994 8.957773 10.594660 6.668791 4.031930 2.187365 1.098295 3.452964 2.174554 3.911703 3.441886 10.954088 10.708400 12.461714 8.547505 10.142606 11.102298 8.421658 12.969348 10.800129 11.972439 6.669576 4.445678 2.286444 0.000000 8.584990 10.092863 7.224531 10.938563 5.666977 2.213317 6.361625 4.927160 4.176161 2.747428 9.251091 8.034393 10.203678 7.369683 9.604445 5.508607 2.764047 2.175930 3.443696 1.091413 3.928226 2.187654 3.456398 9.004749 8.537394 11.043079 7.123313 9.302979 10.429518 6.405023 10.699929 7.948677 10.481531 5.081502 4.858721 3.749091 4.350964 0.000000 11.831819 14.192749 11.543662 14.599335 8.391280 6.445865 10.056812 8.210019 6.899412 4.597301 13.076478 12.041979 13.699320 10.965023 12.704402 8.785607 5.915194 3.444346 2.169285 3.932500 1.095644 3.435667 2.182153 12.688763 12.644496 14.425479 10.480032 12.177306 13.300237 10.406099 14.811954 12.371330 14.113753 8.713251 6.813579 4.614016 2.493346 5.023804 0.000000 10.980402 12.202319 9.374174 13.283296 7.963656 4.720542 8.808695 7.414221 6.551685 4.660346 11.433194 10.314354 12.465859 9.723610 11.904849 7.950703 5.138776 3.431007 3.909297 2.164561 3.433266 1.095902 2.177280 11.064632 10.880437 13.234315 9.367812 11.501136 12.757465 8.864259 12.886349 9.993179 12.886738 7.573817 7.094250 5.487698 5.007590 2.507361 4.345161 0.000000 12.413622 14.106837 11.343233 14.953623 9.103142 6.387555 10.404001 8.765312 7.634072 5.358564 13.181556 12.121515 14.055629 11.306448 13.292793 9.323998 6.348326 3.935361 3.442217 3.454064 2.182973 2.183844 1.095052 12.754902 12.736690 14.785516 10.844687 12.787400 14.044534 10.607478 14.794103 12.043788 14.531440 9.094402 7.876113 5.827521 4.346766 4.361298 2.519704 2.514657 0.000000 0.7337511 0.0758552 0.0726086 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11444 LenP2D= 35481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.91D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1174.58936039471 -1174.41122308819 0.178137306521 -1174.93832245176 -0.527099363574 -1175.00861393913 -0.070291487373 -1175.05975867658 -0.051144737449 -1175.06399260896 -0.004233932373 -1175.06421285054 -0.000220241586 -1175.06424682242 -0.000033971878 -1175.06425295283 -0.000006130405 -1175.06436243406 -0.000109481232 -1175.06436464273 -0.000002208676 -1175.06436361331 0.000001029427 -1175.06436552179 -0.000001908479 -1175.06436555690 -0.000000035112 -1175.06436555838 -0.000000001479 -1175.06436555851 -0.000000000133 -1175.06436555853 -0.000000000022 -1175.06436556 17 1.170501005234e+03 -6.544598229013e+03 2.302260773588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68369150e-01 8.34422346e-01 -4.96137373e-01 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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003412286 0.009206425 -0.016073119 -0.014899302 -0.030160521 -0.002952742 0.015617807 -0.015049257 0.012381267 -0.009061475 -0.004862773 -0.029664610 0.012772836 0.023224424 0.057418785 -0.014180967 -0.059770257 -0.018132679 0.012247936 0.005450746 0.017481995 -0.015439723 -0.017378204 -0.002891856 0.015738849 0.005265662 0.016504021 -0.001808363 -0.005871957 -0.004399391 -0.000236806 0.009956597 0.004358658 0.002229113 0.013477425 0.011502756 -0.007365190 0.006951016 0.023286701 0.009326685 -0.005807457 -0.018030905 -0.013490586 0.010005122 0.002019997 -0.009607350 -0.023585348 -0.060121528 0.006146460 0.065747716 0.014120182 -0.015049983 0.017061312 -0.001313401 -0.001526736 -0.000233454 -0.000422713 -0.011066336 -0.010749590 -0.005435150 0.009035655 0.005669372 0.003971125 0.001804273 -0.007673913 -0.000798453 0.009219833 -0.007065998 0.002333942 0.004930931 0.007200291 -0.007480282 -0.003739295 0.006915147 -0.003137254 0.009330034 0.000397234 0.001906577 0.001956634 -0.006982488 -0.009984929 -0.001875088 -0.000551653 0.004889128 -0.005114063 -0.003304309 0.006234151 0.000575616 -0.001172271 -0.000666488 0.002009730 0.004821286 0.002312494 -0.001042900 -0.003214003 0.000833174 0.002956360 0.002355267 -0.001123666 -0.001666360 0.008596527 0.005064720 0.001235114 -0.004560109 -0.007601732 -0.002202319 -0.000629873 -0.000847886 -0.001242526 0.007098961 0.000667766 0.002565735 0.003360323 0.001588178 0.003217891 0.001883019 0.001426384 -0.000250507 -0.003334917 -0.000547124 0.004536099 -0.002685522 0.001323908 0.065747716 0.014408586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1175.09310106324 -1175.09313788225 -0.000036819016 -1175.09331506889 -0.000177186635 -1175.09331109356 0.000003975328 -1175.09331882036 -0.000007726805 -1175.09331867923 0.000000141129 -1175.09331925817 -0.000000578931 -1175.09331926425 -0.000000006080 -1175.09331926459 -0.000000000348 -1175.09331926469 -0.000000000093 -1175.09331926473 -0.000000000040 -1175.09331926 11 1.169766302648e+03 -6.517120149479e+03 2.288914100801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -18.785374 -18.784640 -18.775106 -18.771543 -18.742075 -18.741388 -14.065190 -14.064672 -14.048883 -14.039188 -10.039205 -10.038255 -10.000973 -9.975687 -9.972720 -9.970666 -9.965261 -9.957614 -9.910347 -9.908603 -9.904202 -9.901195 -9.897670 -0.992571 -0.975136 -0.965470 -0.948943 -0.946574 -0.928157 -0.912814 -0.874383 -0.861264 -0.779996 -0.758584 -0.725730 -0.702308 -0.677524 -0.673989 -0.621984 -0.601021 -0.590028 -0.567140 -0.563059 -0.558833 -0.542850 -0.525234 -0.511247 -0.506019 -0.494193 -0.483620 -0.474849 -0.459422 -0.453028 -0.441471 -0.435494 -0.419556 -0.409864 -0.400808 -0.396367 -0.392366 -0.387142 -0.383017 -0.378829 -0.373341 -0.362731 -0.359730 -0.352724 -0.332654 -0.319025 -0.317973 -0.303465 -0.303324 -0.296936 -0.290502 -0.275724 -0.261758 -0.252923 -0.249746 -0.235809 -0.233423 -0.229686 -0.227248 -0.225371 -0.222757 -0.221623 -0.194497 -0.041366 -0.036947 -0.017952 0.006520 0.014472 0.020784 0.027274 0.035470 0.060853 0.066409 0.076524 0.080037 0.084885 0.090475 0.095419 0.105933 0.108362 0.111893 0.116355 0.125117 0.133007 0.134858 0.137175 0.141615 0.147753 0.156367 0.158143 0.161721 0.174538 0.177848 0.183574 0.187523 0.196179 0.204967 0.219083 0.223820 0.236354 0.239871 0.248634 0.256078 0.257631 0.273842 0.282491 0.286246 0.294559 0.295287 0.299438 0.308280 0.312353 0.313217 0.323245 0.329833 0.332465 0.336383 0.340086 0.349865 0.357636 0.360582 0.364565 0.373236 0.379483 0.384413 0.388368 0.389837 0.395215 0.402967 0.410412 0.413186 0.415429 0.427501 0.428819 0.438359 0.447588 0.468303 0.470290 0.475539 0.479006 0.483761 0.496910 0.503142 0.513539 0.529663 0.536164 0.551694 0.571879 0.583260 0.593441 0.601682 0.607324 0.617729 0.628172 0.631462 0.638833 0.641099 0.657637 0.660260 0.693337 0.707624 0.712930 0.727472 0.760280 0.772527 0.785021 0.788476 0.801494 0.801661 0.810560 0.815226 0.818490 0.831245 0.852388 0.855329 0.868887 0.887666 0.895802 0.909252 0.910700 0.917189 0.919163 0.935303 0.944801 0.957015 0.963768 0.971723 0.988329 0.996063 1.017586 1.021301 1.031519 1.035713 1.045951 1.081305 1.086722 1.095335 1.113295 1.117967 1.135559 1.136296 1.153658 1.181650 1.196118 1.234585 1.272852 1.296963 1.326628 1.345668 1.398797 1.416559 1.431463 1.487750 1.499425 1.624357 1.671255 1.676563 1.721505 1.763196 1.809740 22.283983 22.371329 22.389720 22.418181 22.517758 22.545685 22.548655 22.558426 22.612665 22.627159 22.633148 22.674855 22.771056 31.411757 31.470213 31.486400 31.500797 41.470111 41.491664 41.524108 41.534509 41.551434 41.561406 29.118601 29.117665 29.118242 29.117879 29.117517 29.117802 22.047349 22.047368 22.044888 22.044822 15.959538 15.959413 15.959463 15.958819 15.957751 15.957920 15.957695 15.957411 15.954946 15.956253 15.955910 15.956228 15.954614 2.153634 2.250949 2.429024 2.491457 2.524885 2.702579 2.428652 2.098880 2.176716 1.737092 1.810911 1.832105 1.743914 1.658314 1.701117 1.790100 1.689746 1.756000 1.714614 1.443162 1.424968 1.625644 1.582899 1.553815 1.605801 1.582038 1.332405 1.420122 1.671350 1.560622 1.418500 1.412010 1.625198 1.561713 1.442604 1.484938 1.498510 1.327023 1.602214 1.618012 1.413790 2.115878 2.144375 1.644206 1.178569 1.427119 2.145053 1.455781 2.105858 2.242924 2.138204 1.438381 2.222403 2.043899 2.160650 2.107052 2.220775 2.293034 2.250963 1.253816 2.287673 2.231858 1.538555 1.736986 1.381868 2.287298 2.100664 1.815164 1.570217 2.061778 1.453281 1.706778 1.940607 1.696950 1.778071 1.606744 1.592250 1.533429 1.745153 1.642199 1.934712 1.552670 1.837999 1.209411 1.702813 1.496645 1.498073 1.741920 1.966868 1.944222 1.614681 1.749111 1.547827 1.995493 1.934669 2.107638 2.154392 1.905945 1.044101 1.609663 2.025811 1.538374 1.936802 1.543709 1.318571 1.621099 1.384612 1.597240 1.661126 1.852434 2.132105 1.834022 1.900371 1.904713 2.026837 1.527306 1.880045 1.798505 1.734576 1.664636 1.817048 1.834707 1.919997 2.185747 1.843681 1.969147 2.119465 1.791861 1.801873 1.892871 1.937449 2.009437 2.174127 2.041978 2.338896 2.121315 1.813591 2.074438 2.244160 1.748587 2.185952 3.121138 2.091921 2.014481 3.004863 1.965258 2.044128 2.089313 2.090760 2.181768 2.343245 2.498142 2.416701 2.709108 2.430695 2.460629 2.291650 2.300079 2.010539 2.313759 2.999780 2.385483 2.681106 2.659181 2.771347 2.667812 2.721276 2.812598 2.970469 2.741930 2.701259 2.696831 2.770907 2.833612 2.931793 2.786839 2.844310 2.932319 2.796692 2.841501 2.795031 2.902714 2.989441 2.833051 2.903527 2.852644 2.756297 2.845995 2.897702 2.966016 2.893869 2.880926 2.906014 2.637770 2.706838 2.815731 2.812841 2.828747 2.788440 2.844567 2.677218 2.859272 2.874091 2.571523 2.955981 2.827175 3.307563 3.533155 2.888911 3.404544 3.684934 3.600820 3.323142 3.515377 4.920221 5.022166 4.772260 5.073599 5.081549 5.218925 57.409287 57.401448 57.394984 57.412382 57.411441 57.408123 57.397374 57.406162 57.372428 57.390809 57.391813 57.396071 57.381214 80.093773 80.055271 80.070365 80.071373 105.850768 105.850209 105.846402 105.845340 105.843852 105.843642 1.169766302648D+03 PT18937.900S 2018-04-12T22:12:23.000+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 36 37 38 39 40 41 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.239904 -0.440789 -0.428699 -0.446441 -0.251111 -0.249812 -0.385243 -0.358261 -0.367467 -0.487263 -0.195506 -0.110418 -0.139511 -0.096770 -0.390428 0.286257 0.259048 0.482168 -0.455562 -0.333906 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0.84130 0.86116 0.78779 0.12322 0.03333 0.15093 1.17441 0.81412 0.76795 0.29593 0.82260 0.93008 0.81286 -0.06555 -0.19461 0.15441 1.17434 0.81414 0.74698 0.54491 0.89327 0.91925 0.81620 0.11597 0.17823 0.24085 1.17435 0.81411 0.75172 0.54981 0.92917 0.90040 0.79698 0.11484 0.08910 0.22218 1.17442 0.81417 0.75699 0.51236 0.89882 0.92289 0.78074 0.10002 0.01559 0.22073 1.17443 0.81412 0.75630 0.53231 0.88781 0.94116 0.77159 -0.00610 0.13930 0.20135 1.17440 0.81420 0.75342 0.52718 0.90753 0.90864 0.79291 0.14456 0.00537 0.22969 0.51342 0.22466 0.51252 0.29336 0.51422 0.23527 0.50744 0.24069 0.51067 0.27489 0.51233 0.23172 0.49358 0.19096 0.47383 0.16274 0.47718 0.15613 0.47896 0.16305 0.49221 0.19156 0.49322 0.19628 0.49846 0.20747 0.51578 0.26921 0.50591 0.18967 0.51613 0.25852 0.51574 0.25834 0.51572 0.25597 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 36 37 38 39 40 41 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.243087 -0.451860 -0.441197 -0.461457 -0.275641 -0.266719 -0.400725 -0.372858 -0.385941 -0.477066 -0.183441 -0.124208 -0.139569 0.016290 -0.392956 0.324523 0.289613 0.487798 -0.444140 -0.342662 -0.196735 -0.212264 -0.257891 0.261920 0.194118 0.250512 0.251870 0.214443 0.255949 0.315462 0.363437 0.366689 0.357990 0.316230 0.310501 0.294074 0.215006 0.304421 0.225351 0.225917 0.228303 0.00000 -1.82842916e-01 1.17573068e+00 -6.96647099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4647 2.9884 -1.7707 3.5046 -123.9536 -131.0235 -128.2379 5.8785 4.7961 1.3545 3.7848 -3.2852 -0.4996 5.8785 4.7961 1.3545 183.9235 -5.9731 6.8865 68.2043 47.2309 59.5127 -36.7897 -3.4194 6.8428 -33.5216 -16710.2481 -1176.1949 -635.9508 -125.2090 216.3286 19.9344 77.9817 -176.8127 88.4176 -2787.9023 -2819.8280 -345.3908 178.0472 -11.4691 2.7182 0 -1175.0933193 5.416E-9 1.75E-5 2.8138858,-2.4424357,-0.3714501,4.3705017,3.5657663,1.0070232 C01 [X(C13H18N4O6)] -0.1828429 1.1757307 -0.6966471 @ 0.000018994 -0.000056121 0.000018247 0.000019452 -0.000015403 0.000003814 0.000005289 -0.000009518 -0.000007176 -0.000017495 0.000003439 -0.000019397 -0.000003011 0.000022695 0.000049054 -0.000002617 0.000029771 -0.000000200 0.000043668 0.000009577 0.000004749 -0.000050992 -0.000004933 0.000005128 0.000023587 0.000005080 -0.000051665 0.000014688 -0.000007641 -0.000009600 0.000018364 -0.000030395 -0.000004706 0.000013480 0.000021475 -0.000002363 0.000021269 0.000018626 0.000035192 -0.000052778 0.000040178 0.000015015 -0.000001621 -0.000003064 -0.000023193 -0.000019088 -0.000043474 -0.000058640 -0.000007946 -0.000020030 0.000031707 -0.000002383 0.000018524 -0.000017194 -0.000000510 0.000001101 0.000006133 0.000010604 -0.000005184 -0.000004173 -0.000000498 -0.000001755 0.000000034 0.000001680 0.000006245 -0.000006478 0.000001714 0.000003870 -0.000007256 0.000004429 0.000008486 0.000003549 0.000001000 0.000001075 0.000004677 -0.000011253 -0.000007204 0.000000390 -0.000007585 -0.000004176 0.000014683 0.000005809 -0.000009076 0.000015661 0.000004422 -0.000008301 0.000003218 -0.000005959 -0.000000440 -0.000000906 -0.000024940 0.000004145 -0.000007882 -0.000002538 0.000006680 0.000000161 -0.000004080 -0.000009390 0.000000291 0.000011799 0.000008046 -0.000006851 0.000005054 0.000008846 0.000015685 -0.000008033 0.000000611 0.000012109 -0.000001453 0.000000459 -0.000000120 -0.000000169 0.000003035 0.000001391 -0.000000688 0.000003852 -0.000002472 -0.000000445 0.000005193 -0.000005451 0.000000778 0.000005097 -0.000005167 308.1622999999998 AuxInfo=1/0/N:23,21,22,19,20,15,18,13,11,12,14,17,16,10,7,9,8,4,2,3,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,12.3,13.3,21.1,22.1/rA:41OOOOO1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s2;s3s11;s4s11;s1s7s12;s1s13;s5s7s8;s6s9s10;s10;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s15;s7;s2;s3;s4;s8;s9;s10;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000290005 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H18N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.1622999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,15,18,13,11,12,14,17,16,10,7,9,8,4,2,3,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,12.3,13.3,21.1,22.1/rA:41OOOOO1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s2;s3s11;s4s11;s1s7s12;s1s13;s5s7s8;s6s9s10;s10;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s15;s7;s2;s3;s4;s8;s9;s10;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26031.inp" -scrdir="/scratch/" chk=000290005-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 000290005 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000440 0.000070 0.068335 0.027025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.505627e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.3463903622 266 624 266 86 86 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 41 41 41 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 0 0 0 0 0 0 308.1622999999998 AuxInfo=1/0/N:23,21,22,19,20,15,18,13,11,12,14,17,16,10,7,9,8,4,2,3,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,12.3,13.3,21.1,22.1/rA:41OOOOO1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s2;s3s11;s4s11;s1s7s12;s1s13;s5s7s8;s6s9s10;s10;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s15;s7;s2;s3;s4;s8;s9;s10;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.184610 0.000000 3.734796 2.914945 0.000000 2.941192 2.797664 4.406420 0.000000 3.459580 6.516630 4.546654 6.288980 0.000000 6.548330 8.410681 5.574522 8.943475 3.884726 0.000000 2.396284 4.926548 2.891729 4.748494 2.349827 4.263372 0.000000 4.358167 7.247226 4.876272 6.973469 2.342883 2.771153 2.351901 0.000000 5.522978 8.471770 6.001764 8.260736 2.780683 2.341625 3.630032 1.391674 0.000000 7.486405 10.067142 7.419434 10.234024 4.218330 2.370296 5.571212 3.615598 2.342070 0.000000 2.888564 1.468273 2.472329 2.455603 5.173737 7.497014 3.816740 6.145992 7.324383 8.938337 0.000000 2.436359 2.454749 1.458041 3.077126 4.262005 6.168506 2.474799 4.794337 6.036419 7.747861 1.547997 0.000000 2.455232 2.483878 3.843647 1.481036 5.444552 8.328957 4.288615 6.552822 7.733741 9.508498 1.546703 2.562731 0.000000 1.508796 3.812530 2.448474 3.658765 2.834812 5.412912 1.429054 3.686447 4.859362 6.639088 2.528782 1.539585 2.946394 0.000000 1.477623 3.830106 4.249855 2.485424 4.362652 7.691795 3.683212 5.690619 6.763124 8.551630 2.533357 2.923178 1.537779 2.438364 0.000000 3.223478 6.159754 3.979384 5.934419 1.260893 3.444269 1.398735 1.412546 2.415705 4.315284 4.944175 3.741025 5.327308 2.453944 4.430997 0.000000 6.437818 8.876524 6.184147 9.077527 3.439465 1.261296 4.346956 2.419923 1.423167 1.395571 7.809362 6.528902 8.438897 5.511131 7.590357 3.214617 0.000000 8.730135 10.998199 8.269021 11.410458 5.419917 3.015978 6.753962 4.922504 3.719938 1.424873 9.933064 8.773623 10.621727 7.769553 9.734496 5.564985 2.532348 0.000000 9.749322 12.213381 9.556843 12.519326 6.345180 4.413709 7.927011 6.040893 4.735513 2.428804 11.084854 9.989256 11.684528 8.892171 10.695922 6.654062 3.765672 1.421471 0.000000 9.165604 10.926641 8.101731 11.657511 6.024022 2.934074 7.035055 5.426966 4.448001 2.502136 10.001913 8.825913 10.872122 8.031515 10.159114 6.029592 3.057281 1.420338 2.457458 0.000000 11.017841 13.249664 10.553098 13.734308 7.607572 5.412067 9.149739 7.333976 6.066408 3.730670 12.174044 11.103264 12.857712 10.083799 11.924636 7.923105 4.977535 2.455478 1.409311 2.836888 0.000000 10.508557 12.083546 9.265809 12.960067 7.342242 4.295643 8.393570 6.838369 5.842694 3.771374 11.204851 10.077346 12.130294 9.338988 11.449499 7.408632 4.464376 2.442628 2.813412 1.411729 2.438312 0.000000 11.372428 13.199053 10.431369 13.947596 8.054815 5.374005 9.366045 7.687104 6.542560 4.263623 12.238471 11.152716 13.072766 10.294224 12.280323 8.262175 5.269366 2.840314 2.448959 2.463383 1.414370 1.413635 0.000000 3.408480 2.059743 2.652362 3.414272 5.068055 7.422625 4.140990 6.346354 7.391851 8.771430 1.105534 2.173201 2.196304 2.833851 2.885709 5.058276 7.738093 9.673643 10.780479 9.713382 11.807223 10.849522 11.848136 0.000000 2.624708 2.667490 2.121168 2.761500 4.868460 6.565657 2.748203 4.978480 6.319596 8.216946 2.171359 1.115962 2.826749 2.166952 3.296659 4.137328 6.930436 9.300449 10.543738 9.362107 11.693325 10.648146 11.750325 3.080545 0.000000 3.429525 2.779886 4.645613 2.063479 6.255744 9.249163 5.315563 7.555211 8.684222 10.364860 2.187583 3.515385 1.103042 3.927376 2.200617 6.277977 9.351237 11.441203 12.463468 11.688627 13.608567 12.908836 13.824736 2.491801 3.844107 0.000000 2.126103 4.146053 2.777067 4.285582 2.455801 5.350172 2.074469 3.945720 4.892718 6.379479 2.767110 2.205171 3.233824 1.108722 2.580664 2.561473 5.394067 7.430785 8.483943 7.710868 9.631776 8.963047 9.856719 2.627426 3.105998 4.011939 0.000000 2.136266 4.225566 4.415861 3.451285 4.047454 7.538004 3.911794 5.766743 6.684156 8.241334 2.842982 3.320563 2.196836 2.651766 1.110112 4.407027 7.396283 9.353238 10.247687 9.792849 11.432224 11.029697 11.801150 2.755858 3.976573 2.546215 2.303306 0.000000 2.067713 4.648044 5.290242 2.695615 4.986631 8.471117 4.442850 6.261178 7.299401 9.162808 3.496394 3.907785 2.189114 3.366898 1.101687 5.091175 8.254743 10.404055 11.296549 10.933219 12.567373 12.244634 13.014885 3.906011 4.085586 2.588152 3.561845 1.806004 0.000000 3.008948 4.969171 2.815833 4.901229 3.248096 4.276289 1.020441 2.531127 3.887608 5.872884 4.101122 2.594573 4.692102 2.115107 4.331815 2.109704 4.544127 7.014497 8.263825 7.173542 9.456005 8.525734 9.581714 4.576330 2.536998 5.762781 2.932870 4.717110 5.067588 0.000000 4.222162 0.997316 3.519410 2.223237 6.941738 8.907123 5.190397 7.517144 8.808111 10.559756 1.988443 2.812876 2.462603 4.131831 3.894740 6.496333 9.331602 11.562299 12.783518 11.540449 13.869426 12.742199 13.859717 2.843470 2.642970 2.786136 4.649817 4.512214 4.537333 5.146344 0.000000 4.414192 2.422958 0.994367 4.463864 5.515974 6.414101 3.848210 5.844976 6.972346 8.334716 2.507806 1.988596 3.997646 3.286158 4.721570 4.972237 7.101826 9.122038 10.423646 8.862242 11.368312 9.967216 11.170119 2.695783 2.456702 4.660285 3.592374 4.924305 5.745824 3.690593 3.090178 0.000000 2.436488 3.369399 4.333968 0.994974 5.824516 8.408807 4.171785 6.279678 7.589927 9.666016 2.832514 2.942248 2.012070 3.295472 2.468542 5.353935 8.491888 10.892193 12.000334 11.188938 13.251017 12.526793 13.503011 3.836911 2.420157 2.849677 4.098227 3.546381 2.618229 4.262460 2.831603 4.555899 0.000000 4.679265 7.248346 4.830818 7.026193 3.259137 2.900133 2.552370 1.021525 2.051970 4.150961 6.298500 4.834271 6.781736 3.980070 6.087883 2.136639 2.858752 5.363057 6.557289 5.700373 7.795734 7.092944 8.037226 6.620354 4.831183 7.834818 4.447092 6.308258 6.668448 2.304784 7.450022 5.739060 6.284406 0.000000 5.676111 8.982787 6.688774 8.528318 2.876331 3.258595 4.127654 2.044651 1.022480 2.535163 7.745666 6.556626 7.980828 5.236661 6.855943 2.823756 2.144756 3.955144 4.707810 4.936880 6.102509 6.276138 6.783206 7.799991 6.849587 8.892451 5.206174 6.734645 7.269118 4.523743 9.290053 7.677209 7.842749 2.809295 0.000000 7.501134 10.422751 7.913852 10.351382 4.207579 3.242674 5.809315 3.801990 2.446148 1.022495 9.208759 8.074242 9.624093 6.831929 8.537759 4.460717 2.074429 2.074410 2.527312 3.377211 3.933661 4.516787 4.753122 9.054418 8.533593 10.459992 6.551842 8.209095 9.046004 6.208473 10.877350 8.864008 9.758800 4.459203 2.203416 0.000000 9.664435 12.440517 9.890649 12.518923 6.266392 4.919926 8.013242 6.067858 4.709590 2.638519 11.233496 10.171176 11.693995 8.957774 10.594660 6.668792 4.031930 2.187366 1.098295 3.452964 2.174554 3.911703 3.441887 10.954089 10.708401 12.461715 8.547505 10.142606 11.102298 8.421659 12.969348 10.800129 11.972440 6.669576 4.445678 2.286445 0.000000 8.584990 10.092864 7.224531 10.938563 5.666977 2.213317 6.361625 4.927160 4.176161 2.747428 9.251092 8.034393 10.203678 7.369683 9.604446 5.508607 2.764047 2.175930 3.443696 1.091413 3.928226 2.187653 3.456398 9.004749 8.537394 11.043079 7.123312 9.302979 10.429518 6.405023 10.699929 7.948677 10.481531 5.081502 4.858720 3.749091 4.350964 0.000000 11.831820 14.192750 11.543662 14.599336 8.391281 6.445865 10.056813 8.210020 6.899413 4.597302 13.076479 12.041979 13.699321 10.965023 12.704402 8.785607 5.915194 3.444346 2.169286 3.932500 1.095644 3.435667 2.182153 12.688764 12.644496 14.425479 10.480032 12.177306 13.300238 10.406100 14.811954 12.371330 14.113754 8.713251 6.813580 4.614017 2.493347 5.023804 0.000000 10.980402 12.202319 9.374174 13.283295 7.963656 4.720543 8.808695 7.414221 6.551685 4.660347 11.433195 10.314354 12.465859 9.723610 11.904849 7.950703 5.138776 3.431007 3.909297 2.164561 3.433266 1.095902 2.177280 11.064632 10.880436 13.234315 9.367811 11.501136 12.757465 8.864260 12.886349 9.993179 12.886738 7.573817 7.094250 5.487698 5.007591 2.507361 4.345161 0.000000 12.413622 14.106838 11.343234 14.953623 9.103142 6.387555 10.404001 8.765313 7.634073 5.358565 13.181557 12.121515 14.055629 11.306448 13.292793 9.323998 6.348326 3.935361 3.442217 3.454064 2.182972 2.183844 1.095052 12.754903 12.736690 14.785516 10.844687 12.787399 14.044534 10.607478 14.794104 12.043788 14.531440 9.094401 7.876113 5.827521 4.346767 4.361298 2.519703 2.514657 0.000000 C13H18N4O6 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 0 0 0 0 0 0 308.1622999999998 AuxInfo=1/0/N:23,21,22,19,20,15,18,13,11,12,14,17,16,10,7,9,8,4,2,3,6,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,12.3,13.3,21.1,22.1/rA:41OOOOO1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s2;s3s11;s4s11;s1s7s12;s1s13;s5s7s8;s6s9s10;s10;s18;s18;s19;s20;s21s22;s11;s12;s13;s14;s15;s15;s7;s2;s3;s4;s8;s9;s10;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7337511 0.0758552 0.0726086 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= 15225 NPrTT= 78352 LenC2= 11444 LenP2D= 35481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.91D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1174.61685839060 -1174.31159163644 0.305266754155 -1174.95347590074 -0.641884264299 -1175.04891220315 -0.095436302410 -1175.08816179803 -0.039249594875 -1175.09291486695 -0.004753068920 -1175.09318295274 -0.000268085794 -1175.09322479338 -0.000041840640 -1175.09323702686 -0.000012233484 -1175.09322701368 0.000010013180 -1175.09322792254 -0.000000908861 -1175.09322626501 0.000001657531 -1175.09322992612 -0.000003661111 -1175.09323004002 -0.000000113892 -1175.09323004287 -0.000000002857 -1175.09323004292 -0.000000000042 -1175.09323004298 -0.000000000060 -1175.09323004297 0.000000000004 -1175.09323004 18 1.169766674602e+03 -6.517120525164e+03 2.288914230157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 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= 620000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.65D+02 1.23D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 9.51D+01 2.67D+00. 123 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.69D-01 7.18D-02. 123 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.22D-04 1.08D-03. 96 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.23D-08 2.26D-05. 9 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.80D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.41D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 600 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.455 10.726 174.918 -23.456 11.938 133.809 391.542 12.890 338.516 -63.093 35.105 249.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4102.600S 2018-04-12T22:29:39.000+02:00 -18.78538 -18.78465 -18.77509 -18.77153 -18.74207 -18.74139 -14.06519 -14.06467 -14.04889 -14.03917 -10.03921 -10.03826 -10.00095 -9.97570 -9.97269 -9.97065 -9.96526 -9.95762 -9.91035 -9.90861 -9.90420 -9.90120 -9.89767 -0.99257 -0.97514 -0.96547 -0.94894 -0.94657 -0.92815 -0.91281 -0.87438 -0.86126 -0.78000 -0.75858 -0.72572 -0.70231 -0.67753 -0.67399 -0.62198 -0.60102 -0.59003 -0.56714 -0.56306 -0.55883 -0.54285 -0.52523 -0.51125 -0.50601 -0.49418 -0.48361 -0.47485 -0.45942 -0.45303 -0.44148 -0.43549 -0.41956 -0.40986 -0.40081 -0.39637 -0.39236 -0.38714 -0.38302 -0.37883 -0.37334 -0.36273 -0.35973 -0.35272 -0.33266 -0.31903 -0.31798 -0.30347 -0.30332 -0.29694 -0.29050 -0.27573 -0.26176 -0.25292 -0.24974 -0.23580 -0.23343 -0.22969 -0.22725 -0.22537 -0.22275 -0.22162 -0.19450 -0.04137 -0.03695 -0.01794 0.00652 0.01447 0.02079 0.02730 0.03547 0.06087 0.06640 0.07653 0.08004 0.08490 0.09048 0.09541 0.10593 0.10836 0.11190 0.11635 0.12512 0.13301 0.13486 0.13718 0.14160 0.14778 0.15637 0.15815 0.16174 0.17454 0.17784 0.18358 0.18750 0.19617 0.20496 0.21908 0.22383 0.23638 0.23987 0.24861 0.25606 0.25762 0.27379 0.28247 0.28624 0.29461 0.29532 0.29945 0.30828 0.31233 0.31320 0.32324 0.32983 0.33245 0.33637 0.34007 0.34989 0.35762 0.36057 0.36457 0.37323 0.37951 0.38441 0.38836 0.38984 0.39521 0.40295 0.41039 0.41320 0.41547 0.42749 0.42882 0.43836 0.44760 0.46830 0.47029 0.47552 0.47901 0.48375 0.49691 0.50316 0.51354 0.52966 0.53617 0.55171 0.57187 0.58326 0.59345 0.60176 0.60733 0.61773 0.62817 0.63147 0.63884 0.64111 0.65766 0.66031 0.69336 0.70762 0.71294 0.72748 0.76030 0.77253 0.78503 0.78849 0.80150 0.80167 0.81058 0.81524 0.81848 0.83120 0.85239 0.85532 0.86888 0.88767 0.89580 0.90924 0.91072 0.91717 0.91915 0.93530 0.94480 0.95702 0.96377 0.97173 0.98833 0.99608 1.01757 1.02133 1.03153 1.03570 1.04595 1.08134 1.08673 1.09535 1.11331 1.11795 1.13557 1.13628 1.15366 1.18166 1.19611 1.23457 1.27285 1.29695 1.32658 1.34565 1.39878 1.41655 1.43146 1.48773 1.49941 1.62434 1.67124 1.67656 1.72149 1.76320 1.80976 22.28398 22.37133 22.38972 22.41818 22.51777 22.54568 22.54866 22.55842 22.61268 22.62717 22.63315 22.67485 22.77105 31.41175 31.47021 31.48642 31.50080 41.47010 41.49167 41.52410 41.53451 41.55144 41.56141 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 36 37 38 39 40 41 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.243266 -0.451864 -0.441239 -0.461411 -0.275602 -0.266748 -0.400783 -0.372756 -0.385826 -0.477158 -0.183256 -0.124412 -0.140016 0.017214 -0.392611 0.324350 0.289624 0.487997 -0.444079 -0.342871 -0.196763 -0.212274 -0.257880 0.261809 0.194037 0.250571 0.251570 0.214356 0.255926 0.315441 0.363427 0.366684 0.358006 0.316218 0.310493 0.294088 0.215010 0.304432 0.225354 0.225916 0.228292 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 22 23 O O O O O O N N N N C C C C C C C C C C C C C -0.243266 -0.088437 -0.074555 -0.103405 -0.275602 -0.266748 -0.085342 -0.056538 -0.075334 -0.183070 0.078553 0.069626 0.110555 0.268784 0.077671 0.324350 0.289624 0.487997 -0.229070 -0.038439 0.028591 0.013642 -0.029588 0.00000 -1.92487662e-01 -1.29332061e+00 4.38075264e-01 2.74454715e+02 1.07255724e+01 1.74917984e+02 -2.34564841e+01 1.19381577e+01 1.33809183e+02 -16.0691 -6.9090 -1.5568 -0.0010 -0.0005 -0.0004 10.7476 14.2732 20.1945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5096 14.1366 19.9290 39.0786 55.7968 59.1649 70.9247 81.0714 110.4159 121.3064 136.6622 177.7922 209.5900 225.3425 228.4419 242.5717 253.9949 257.9166 279.5093 333.7929 344.6181 349.7948 380.3433 397.0127 407.2467 408.8291 423.9494 447.9200 470.8177 475.9970 503.3524 513.9402 517.0588 558.4610 587.4041 592.5126 604.7448 614.1274 641.2670 692.8668 695.9526 718.5918 735.2595 752.3854 760.9364 766.3997 813.2407 837.2334 839.6514 859.8722 888.2510 913.5640 918.7163 970.3816 974.6863 978.7686 986.0079 993.4598 997.6666 1015.9350 1027.8680 1037.3253 1041.2140 1066.4877 1089.7969 1124.5259 1148.0412 1172.1037 1174.9162 1179.7653 1189.1557 1190.9171 1227.1966 1241.8535 1244.6278 1255.3547 1260.0876 1278.1014 1305.1425 1310.7845 1322.3169 1337.7316 1350.1150 1353.7992 1362.2507 1379.9908 1384.4592 1395.9652 1430.1384 1447.5628 1450.8626 1476.9352 1486.7505 1497.0596 1522.7321 1603.0697 1616.8367 1651.8005 1667.6515 2917.9059 2971.9137 3005.8626 3043.4084 3067.6119 3093.9132 3106.9153 3131.8332 3144.0239 3165.3021 3193.9241 3470.7835 3503.3648 3518.1376 3519.0385 3527.2439 3538.8457 3560.5544 5.9136 6.2056 4.3624 6.9811 6.1651 6.3621 5.9845 6.4944 6.0912 4.6735 4.4812 4.7006 1.8760 4.1513 4.1194 2.0397 5.2595 4.5030 3.7171 5.3680 4.5372 3.5467 5.3843 2.6200 3.0963 3.5490 3.6207 1.1797 1.1958 2.5136 1.9930 2.9513 2.3167 4.7945 1.2901 1.2942 3.2248 6.0059 4.6158 9.0667 2.0073 8.0992 5.4107 5.2726 5.5290 1.7655 4.0132 4.4825 1.3356 4.9889 2.5358 1.4320 3.7569 1.3522 5.1920 5.9197 5.8726 3.2482 1.3093 3.3902 2.1459 4.1773 3.1417 2.4497 1.5596 2.4695 3.4892 1.0669 2.0409 1.3186 1.1171 1.3310 1.4490 2.3054 1.5692 1.1651 1.9702 1.3565 3.6213 1.4450 1.4259 1.2336 1.3037 1.2345 1.1772 1.2846 5.8236 1.7224 2.2003 1.1176 1.4699 1.4190 2.3362 1.9012 2.1653 5.1096 5.9445 6.3653 5.1184 1.0818 1.0666 1.0853 1.0852 1.0876 1.0977 1.0887 1.0866 1.0932 1.0998 1.0951 1.0646 1.0653 1.0652 1.0778 1.0768 1.0781 1.0776 0.0001 0.0007 0.0010 0.0063 0.0113 0.0131 0.0177 0.0251 0.0438 0.0405 0.0493 0.0875 0.0486 0.1242 0.1267 0.0707 0.1999 0.1765 0.1711 0.3524 0.3175 0.2557 0.4589 0.2433 0.3026 0.3495 0.3834 0.1394 0.1562 0.3355 0.2975 0.4593 0.3649 0.8810 0.2623 0.2677 0.6949 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