Gaussian 09 GINC-KIMIK2080 CBGUSER 000128119 EM64L-G09RevD.01 3-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 300.1881999999998 0 1 AuxInfo=1/0/N:20,17,18,15,16,14,19,11,22,12,10,21,13,23,7,9,4,6,5,8,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:43O1O1O1NNN2NNNCCC3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s4;s10;s11;s1s5s10;s4;s12;s12;s15;s16;s6s14;s17s18;s2s5;s7s21;s3s8s9;s10;s11;s11;s4;s14;s14;s15;s16;s5;s17;s18;s19;s20;s22;s22;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7192.inp" -scrdir="/scratch/" chk=000128119.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 000128119 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 16 16 16 14 14 14 14 14 14 12 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 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 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 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 R43 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 13 21 23 10 14 27 13 21 32 8 19 22 39 40 23 41 23 42 43 11 13 24 12 25 26 15 16 19 28 29 17 30 18 31 20 33 20 34 35 36 22 37 38 1.2295 1.2295 1.2303 1.4643 1.4538 1.0204 1.3969 1.3936 1.0167 1.3518 1.292 1.4548 1.0196 1.0194 1.3851 1.0148 1.3828 1.0145 1.0145 1.5372 1.5275 1.0983 1.5107 1.0989 1.0984 1.395 1.395 1.5004 1.0949 1.0955 1.3948 1.0866 1.3948 1.0867 1.3947 1.0861 1.395 1.0861 1.1063 1.0861 1.5115 1.0937 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 13 13 21 8 22 22 39 6 6 23 23 23 42 4 4 4 11 11 13 10 10 10 12 12 25 11 11 15 1 1 5 4 4 4 19 19 28 12 12 17 12 12 18 15 15 20 16 16 20 6 6 14 17 17 18 2 2 5 7 7 7 21 21 37 3 3 8 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 14 27 27 21 32 32 19 39 40 40 23 41 41 42 43 43 11 13 24 13 24 24 12 25 26 25 26 26 15 16 16 5 10 10 19 28 29 28 29 29 17 30 30 18 31 31 20 33 33 20 34 34 14 35 35 18 36 36 5 22 22 21 37 38 37 38 38 8 9 9 110.6684 109.2973 108.6237 124.8448 117.4257 117.7294 113.7195 109.7093 109.2783 105.932 119.0494 118.8231 122.1276 121.228 121.5961 117.1759 110.5381 106.9845 109.4019 111.0238 108.7973 110.0765 113.0718 110.4601 110.8105 107.4233 109.3833 105.3519 119.9972 120.0139 119.9889 125.0 122.8342 112.1476 107.0806 112.3222 111.257 109.2566 107.4596 109.3098 120.0051 120.8098 119.1836 120.0028 120.6919 119.3052 120.0036 119.9893 120.0071 119.9985 120.008 119.9935 120.4101 122.5636 117.0191 120.0012 120.0005 119.9983 125.5281 121.7053 112.75 107.2718 109.7375 110.9203 111.871 108.734 108.3197 125.0422 122.9212 112.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 27 27 27 10 10 10 27 27 27 21 21 32 32 13 13 32 32 19 19 8 8 39 39 39 40 40 40 6 6 41 41 42 42 43 43 4 4 4 13 13 13 24 24 24 4 4 11 11 24 24 10 10 25 25 26 26 11 11 16 16 11 11 15 15 4 4 28 28 29 29 12 12 30 30 12 12 31 31 15 15 33 33 16 16 34 34 2 2 2 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 21 21 21 21 8 8 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 11 13 24 11 13 24 19 28 29 19 28 29 1 10 1 10 2 22 2 22 23 41 14 35 21 37 38 21 37 38 3 9 3 9 3 8 3 8 12 25 26 12 25 26 12 25 26 1 5 1 5 1 5 15 16 15 16 15 16 17 30 17 30 18 31 18 31 6 35 6 35 6 35 20 33 20 33 20 34 20 34 18 36 18 36 17 36 17 36 7 37 38 7 37 38 159.4406 -79.5615 39.655 39.855 160.8528 -79.9306 -179.9703 60.0875 -62.82 -59.9804 -179.9226 57.1699 0.0048 178.4864 -179.9033 -1.4217 -0.0006 -178.5308 179.9073 1.3771 179.9023 -0.0942 179.8168 -1.1899 63.667 -174.5964 -54.949 179.4014 -58.862 60.7854 0.002 179.9959 179.9984 -0.0077 -0.0014 -179.9954 179.9978 0.0037 -159.2977 -38.8803 77.4852 82.1359 -157.4467 -41.0812 -39.149 81.2683 -162.3662 -33.5148 147.9654 87.1744 -91.3454 -152.2946 29.1856 -89.9768 90.0034 147.8898 -32.13 34.026 -145.9938 179.9931 -0.4525 0.0128 179.5673 -179.9902 -0.155 -0.01 179.8252 -121.0584 59.894 0.8276 -178.2199 119.3217 -59.7259 -0.0061 179.9552 -179.5678 0.3935 0.0004 179.952 -179.8371 0.1145 -0.0035 -179.9814 -179.9648 0.0573 0.0064 179.9843 -179.9452 0.0327 -58.7355 -179.1264 61.2843 119.8585 -0.5323 -120.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 12693 LenP2D= 39211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.00D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00153 0.00173 0.00258 0.00277 0.00357 0.00427 0.00538 0.00680 0.00926 0.01258 0.01604 0.01684 0.01766 0.01895 0.01911 0.01930 0.02018 0.02143 0.02151 0.02157 0.02161 0.02165 0.02181 0.02204 0.02241 0.02317 0.02352 0.03725 0.03930 0.04383 0.04623 0.04963 0.05460 0.05542 0.05738 0.05872 0.05988 0.06569 0.06598 0.06848 0.09003 0.09698 0.11034 0.11965 0.12910 0.13394 0.14244 0.15332 0.15592 0.15763 0.15897 0.15971 0.15997 0.16000 0.16005 0.16024 0.16101 0.16311 0.16724 0.18414 0.18586 0.21222 0.21802 0.21979 0.22004 0.22083 0.22167 0.22982 0.23310 0.23595 0.24879 0.24978 0.25101 0.25113 0.25359 0.25549 0.26430 0.28606 0.29246 0.31380 0.31831 0.32697 0.32915 0.33364 0.33733 0.33817 0.34040 0.34240 0.34431 0.34581 0.35158 0.35221 0.35255 0.35269 0.35282 0.35648 0.37552 0.38348 0.39025 0.41611 0.42278 0.42622 0.43855 0.44692 0.45020 0.45054 0.45220 0.45279 0.45586 0.46083 0.46468 0.46554 0.46710 0.47413 0.47936 0.48608 0.52965 0.57794 0.74443 0.87678 0.90369 0.91602 RFO step: Lambda=-3.01934354D-08. 1 2 3 0.00178100 0.00000222 0.00000000 0.00000101 0.00000037 0.00000037 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 R43 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 2.37149 2.36364 2.37100 2.77785 2.81289 1.94995 2.67035 2.68792 1.94010 2.61008 2.47561 2.75632 1.93838 1.93845 2.68332 1.94912 2.64232 1.92149 1.92371 2.95927 2.95372 2.09574 2.87475 2.08893 2.09115 2.68032 2.68593 2.85073 2.09847 2.09830 2.67202 2.07248 2.67127 2.07484 2.67291 2.07063 2.67453 2.07091 2.09722 2.07021 2.94521 2.09585 2.09515 2.01173 1.91808 1.92231 2.24885 2.01104 2.01595 2.05742 1.97191 1.97379 1.92024 2.08979 2.10295 2.08982 2.03035 2.17125 2.07528 1.90926 1.95446 1.88479 1.91403 1.88770 1.91223 1.98603 1.84118 1.88847 1.93577 1.93075 1.87638 2.11692 2.09881 2.06710 2.17461 2.11466 1.99371 1.91325 1.99368 1.86958 1.90243 1.90363 1.87921 2.10945 2.08313 2.09059 2.11020 2.08503 2.08776 2.09777 2.09085 2.09456 2.09575 2.09305 2.09432 2.09239 2.16458 2.02620 2.08606 2.09893 2.09815 2.17273 2.14804 1.96240 2.00536 1.91167 1.90898 1.88492 1.89316 1.85363 2.17680 2.14868 1.95762 2.92823 -1.22927 0.87756 -1.17067 0.95501 3.06184 -2.90642 1.23613 -0.84321 1.19468 -0.94595 -3.02530 -0.05010 3.06970 -3.05455 0.06525 0.10597 -3.03051 3.11009 -0.02639 3.10278 -0.00068 -3.12821 0.01896 -1.09019 1.03459 3.05948 1.10559 -3.05281 -1.02792 -0.09625 3.05872 3.00749 -0.12072 -0.01800 3.11046 3.00140 -0.15333 -3.01380 -0.88797 1.11602 1.11956 -3.03780 -1.03381 -0.96496 1.16087 -3.11832 -0.50895 2.65360 1.61399 -1.50664 -2.59980 0.56276 -1.83750 1.27481 2.37316 -0.79771 0.29267 -2.87821 3.10949 -0.02791 -0.00334 -3.14074 -3.10655 0.05610 0.00659 -3.11395 -2.29672 0.83973 -0.10281 3.03364 1.94455 -1.20219 -0.00336 3.13518 3.13402 -0.01062 -0.00313 -3.13264 3.11737 -0.01214 0.00687 3.13887 -3.13166 0.00033 -0.00366 -3.13565 3.12584 -0.00616 0.02189 -2.11736 2.16391 -3.12474 1.01920 -0.98271 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 -0.00004 0.00005 -0.00022 0.00002 0.00000 -0.00007 0.00006 0.00128 0.00129 0.00135 0.00121 0.00122 0.00128 0.00120 0.00110 0.00119 0.00122 0.00112 0.00121 0.00082 0.00069 0.00018 0.00006 -0.00059 -0.00069 0.00004 -0.00006 -0.00024 0.00031 0.00021 0.00013 -0.00088 -0.00068 -0.00061 -0.00060 -0.00040 -0.00033 -0.00082 -0.00062 -0.00138 -0.00118 -0.00036 -0.00056 -0.00137 -0.00157 0.00018 0.00018 0.00020 0.00012 0.00011 0.00013 0.00015 0.00014 0.00017 0.00051 0.00063 0.00052 0.00064 0.00045 0.00057 0.00036 0.00033 0.00038 0.00035 0.00034 0.00031 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00052 -0.00046 -0.00054 -0.00047 -0.00056 -0.00049 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00247 -0.00269 -0.00263 -0.00236 -0.00259 -0.00253 2.37149 2.36364 2.37099 2.77778 2.81284 1.94992 2.67033 2.68785 1.94010 2.61022 2.47560 2.75622 1.93835 1.93842 2.68324 1.94910 2.64234 1.92147 1.92370 2.95932 2.95377 2.09574 2.87473 2.08893 2.09115 2.68033 2.68592 2.85073 2.09844 2.09833 2.67201 2.07247 2.67127 2.07483 2.67291 2.07062 2.67452 2.07091 2.09721 2.07021 2.94533 2.09585 2.09516 2.01173 1.91810 1.92224 2.24900 2.01100 2.01592 2.05731 1.97205 1.97389 1.92030 2.08978 2.10282 2.08995 2.03029 2.17124 2.07523 1.90923 1.95453 1.88480 1.91402 1.88766 1.91223 1.98600 1.84117 1.88846 1.93578 1.93075 1.87641 2.11692 2.09880 2.06711 2.17463 2.11467 1.99368 1.91327 1.99360 1.86961 1.90255 1.90360 1.87916 2.10945 2.08313 2.09060 2.11020 2.08502 2.08777 2.09777 2.09086 2.09455 2.09575 2.09306 2.09431 2.09246 2.16461 2.02611 2.08606 2.09894 2.09815 2.17280 2.14809 1.96228 2.00543 1.91178 1.90894 1.88496 1.89294 1.85365 2.17680 2.14861 1.95769 2.92952 -1.22798 0.87891 -1.16946 0.95623 3.06312 -2.90522 1.23723 -0.84202 1.19590 -0.94483 -3.02408 -0.04929 3.07039 -3.05436 0.06531 0.10538 -3.03121 3.11014 -0.02645 3.10254 -0.00037 -3.12800 0.01910 -1.09107 1.03391 3.05887 1.10500 -3.05321 -1.02825 -0.09708 3.05810 3.00611 -0.12190 -0.01837 3.10990 3.00002 -0.15490 -3.01362 -0.88779 1.11622 1.11967 -3.03769 -1.03367 -0.96481 1.16102 -3.11816 -0.50844 2.65424 1.61451 -1.50601 -2.59934 0.56333 -1.83714 1.27514 2.37354 -0.79736 0.29301 -2.87790 3.10948 -0.02792 -0.00331 -3.14071 -3.10655 0.05609 0.00655 -3.11399 -2.29724 0.83927 -0.10335 3.03317 1.94399 -1.20268 -0.00337 3.13516 3.13401 -0.01064 -0.00312 -3.13263 3.11739 -0.01212 0.00686 3.13887 -3.13166 0.00034 -0.00365 -3.13566 3.12585 -0.00616 0.01942 -2.12005 2.16128 -3.12710 1.01662 -0.98523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.007901 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328517e-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 R43 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 13 21 23 10 14 27 13 21 32 8 19 22 39 40 23 41 23 42 43 11 13 24 12 25 26 15 16 19 28 29 17 30 18 31 20 33 20 34 35 36 22 37 38 1.2549 1.2508 1.2547 1.47 1.4885 1.0319 1.4131 1.4224 1.0267 1.3812 1.31 1.4586 1.0257 1.0258 1.42 1.0314 1.3983 1.0168 1.018 1.566 1.563 1.109 1.5213 1.1054 1.1066 1.4184 1.4213 1.5085 1.1105 1.1104 1.414 1.0967 1.4136 1.098 1.4144 1.0957 1.4153 1.0959 1.1098 1.0955 1.5585 1.1091 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 14 13 13 21 8 22 22 39 6 6 23 23 23 42 4 4 4 11 11 13 10 10 10 12 12 25 11 11 15 1 1 5 4 4 4 19 19 28 12 12 17 12 12 18 15 15 20 16 16 20 6 6 14 17 17 18 2 2 5 7 7 7 21 21 37 3 3 8 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 14 27 27 21 32 32 19 39 40 40 23 41 41 42 43 43 11 13 24 13 24 24 12 25 26 25 26 26 15 16 16 5 10 10 19 28 29 28 29 29 17 30 30 18 31 31 20 33 33 20 34 34 14 35 35 18 36 36 5 22 22 21 37 38 37 38 38 8 9 9 115.2639 109.8976 110.1401 128.8497 115.224 115.5056 117.8812 112.9824 113.09 110.0214 119.7362 120.4902 119.7378 116.3303 124.4034 118.9048 109.3927 111.9822 107.9906 109.6661 108.1575 109.5625 113.791 105.4918 108.2013 110.9113 110.6236 107.5087 121.2906 120.2527 118.436 124.5959 121.1609 114.2313 109.6213 114.2296 107.1188 109.0014 109.0701 107.6708 120.8628 119.3547 119.7821 120.9056 119.4635 119.62 120.1935 119.7968 120.0095 120.0779 119.9229 119.9955 119.8853 124.0214 116.0926 119.5225 120.2599 120.2153 124.4884 123.0737 112.4372 114.8984 109.5308 109.3765 107.9978 108.47 106.2052 124.7215 123.1103 112.1636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 27 27 27 10 10 10 27 27 27 21 21 32 32 13 13 32 32 19 19 8 8 39 39 39 40 40 40 6 6 41 41 42 42 43 43 4 4 4 13 13 13 24 24 24 4 4 11 11 24 24 10 10 25 25 26 26 11 11 16 16 11 11 15 15 4 4 28 28 29 29 12 12 30 30 12 12 31 31 15 15 33 33 16 16 34 34 2 2 2 5 5 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 21 21 21 21 8 8 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 11 13 24 11 13 24 19 28 29 19 28 29 1 10 1 10 2 22 2 22 23 41 14 35 21 37 38 21 37 38 3 9 3 9 3 8 3 8 12 25 26 12 25 26 12 25 26 1 5 1 5 1 5 15 16 15 16 15 16 17 30 17 30 18 31 18 31 6 35 6 35 6 35 20 33 20 33 20 34 20 34 18 36 18 36 17 36 17 36 7 37 38 7 37 167.7755 -70.432 50.2807 -67.0746 54.718 175.4306 -166.5255 70.8253 -48.3126 68.4504 -54.1989 -173.3368 -2.8707 175.8807 -175.0126 3.7387 6.0716 -173.6355 178.1951 -1.5119 177.7762 -0.0387 -179.233 1.0865 -62.4635 59.2776 175.2954 63.3458 -174.9131 -58.8952 -5.5149 175.2517 172.3167 -6.9168 -1.0315 178.2162 171.9673 -8.7849 -172.6779 -50.8769 63.9433 64.1458 -174.0531 -59.2329 -55.288 66.513 -178.6668 -29.1609 152.0402 92.4747 -86.3241 -148.9573 32.2438 -105.2812 73.0411 135.9721 -45.7056 16.7685 -164.9092 178.1605 -1.5994 -0.1915 -179.9514 -177.9923 3.2141 0.3774 -178.4162 -131.5921 48.113 -5.8904 173.8147 111.4145 -68.8804 -0.1925 179.6327 179.5664 -0.6084 -0.1796 -179.4871 178.6121 -0.6955 0.3939 179.8437 -179.4309 0.019 -0.2096 -179.6597 179.0974 -0.3527 1.254 -121.3157 123.9831 -179.0342 58.3961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 300.1881999999998 AuxInfo=1/0/N:20,17,18,15,16,14,19,11,22,12,10,21,13,23,7,9,4,6,5,8,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:43O1O1O1NNN2NNNCCC3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s4;s10;s11;s1s5s10;s4;s12;s12;s15;s16;s6s14;s17s18;s2s5;s7s21;s3s8s9;s10;s11;s11;s4;s14;s14;s15;s16;s5;s17;s18;s19;s20;s22;s22;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802393 0.000000 6.499610 8.156104 0.000000 2.736860 5.211159 5.986182 0.000000 2.330929 2.333502 7.943187 3.587108 0.000000 4.661097 6.767680 2.753395 3.381439 5.896213 0.000000 5.090225 2.867339 10.761343 6.950706 3.394332 9.088288 0.000000 5.823955 8.025555 2.321400 4.427953 7.209339 1.351796 10.410786 0.000000 7.815785 9.909631 2.296726 6.665333 9.368168 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3.740274 4.166282 3.425685 3.884707 8.297888 3.502589 2.174227 1.109076 11.434554 4.739208 5.985635 5.515455 6.636463 6.617576 6.559412 4.222009 4.900187 2.484450 3.728164 4.461306 8.767663 3.853366 0.000000 4.907883 3.186988 10.531967 6.172839 2.704795 8.481461 2.104696 9.842006 12.062749 4.935879 5.606307 4.964979 4.090531 6.297231 5.016076 4.853851 4.969358 4.802045 7.790960 4.860201 2.180170 1.108705 10.741669 4.555459 6.434530 6.193180 6.670817 6.005778 5.892198 5.499060 5.258300 2.481003 5.431658 5.162166 8.365792 5.252726 1.773586 0.000000 5.605180 2.871364 12.009773 7.798341 4.131741 10.190594 1.025746 11.564576 13.688253 6.576197 6.912320 6.158436 5.306265 8.159968 5.493495 6.497687 5.185452 6.238847 9.636268 5.588042 2.825307 2.085173 12.344620 6.641176 7.945983 7.080861 7.941878 7.679405 8.091279 5.569731 7.262190 4.420495 5.029866 6.837667 10.296378 5.746076 2.438866 2.985560 0.000000 5.671114 2.897023 11.312280 7.717510 4.128609 9.674745 1.025783 11.052130 13.120453 6.613635 7.294296 6.729718 5.343138 7.771814 6.385249 6.934269 6.258207 6.815472 9.228597 6.478078 2.833287 2.086441 11.742975 6.518833 8.272338 7.594919 7.971543 7.189829 7.590526 6.542515 7.494681 4.419306 6.331291 7.287620 9.976114 6.713028 2.987991 2.435523 1.680734 0.000000 6.867835 9.477861 3.270883 4.790050 8.177619 2.101719 11.708740 1.031432 2.494668 6.213886 7.080624 8.515586 7.009913 4.037573 9.572343 8.991409 10.884521 10.375533 2.531511 11.251376 9.298663 10.512036 2.129100 6.422641 6.715584 7.162461 4.821036 4.481012 4.532824 9.474709 8.406478 8.408422 11.718158 10.867546 2.352986 12.316704 10.827067 10.295398 12.108857 11.663324 0.000000 9.211721 11.571209 2.538531 7.839506 10.806237 4.459419 13.980709 3.262418 1.016807 9.236345 10.234115 11.677741 9.660158 6.895935 12.589125 12.265189 13.921590 13.627630 5.562169 14.406675 11.677708 12.984642 2.061612 9.519638 10.027722 10.163659 7.666226 6.876481 7.449581 12.340171 11.753312 11.223669 14.658655 14.160822 5.769568 15.467436 13.491131 12.791217 14.351833 13.734107 3.506681 0.000000 8.748643 11.337408 3.259949 6.956516 10.276287 3.931813 13.706806 2.558767 1.017983 8.404366 9.234414 10.705500 9.071404 6.200992 11.693184 11.250137 13.039453 12.642132 4.729658 13.479883 11.304762 12.586417 2.144737 8.680897 8.878770 9.189063 6.822294 6.449176 6.744628 11.495156 10.684169 10.592290 13.824365 13.153097 4.632359 14.553914 12.963438 12.397719 14.072944 13.583874 2.293544 1.752376 0.000000 0.4313287 0.0892194 0.0779652 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= 252 252 252 252 252 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 12434 LenP2D= 38428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.06D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 247 247 248 249 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1097.65395571074 -1097.23698528415 0.416970426583 -1098.00936843557 -0.772383151419 -1098.18996174695 -0.180593311375 -1098.20426084156 -0.014299094615 -1098.21545356541 -0.011192723850 -1098.21655160034 -0.001098034923 -1098.21660439711 -0.000052796778 -1098.21661484433 -0.000010447214 -1098.21660794750 0.000006896827 -1098.21660792840 0.000000019098 -1098.21660774693 0.000000181477 -1098.21661114021 -0.000003393282 -1098.21661129196 -0.000000151747 -1098.21661129497 -0.000000003011 -1098.21661129521 -0.000000000242 -1098.21661129529 -0.000000000080 -1098.21661129529 -0.000000000005 -1098.21661130 18 1.094681112103e+03 -6.257278983815e+03 2.218367404574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. -9.76110964e-01 -3.29701183e+00 -1.93743889e+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 36 37 38 39 40 41 42 43 8 8 8 7 7 7 7 7 7 6 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 1 1 0.012762528 0.014065335 0.020245280 0.013509354 0.023256771 0.023049363 -0.002709930 0.037947261 -0.005563723 -0.012749846 -0.004196459 0.004610312 0.004714609 0.002848850 -0.001274481 -0.008812763 0.006280757 -0.002143314 -0.017436483 0.006163089 0.003709305 0.007387245 -0.000645528 0.000757127 0.011688773 -0.015874605 0.003618371 0.010961882 -0.007550739 0.010395115 -0.009238463 -0.004136957 0.007704343 0.018153668 0.001688528 0.008476982 -0.007743390 -0.013128559 -0.009333826 0.024202180 -0.002434157 0.002710561 -0.004604607 0.008520975 0.005760807 0.000850488 -0.007168902 -0.007248826 -0.008206572 0.008624377 0.003699771 -0.002841364 -0.008450117 -0.008553637 -0.018432056 0.002986389 -0.009905620 -0.012674268 -0.000290694 -0.004772042 -0.014128994 -0.011436238 -0.020573797 0.001578401 0.000160936 -0.005842622 0.018725263 -0.010151255 0.005085239 -0.008536907 -0.001009439 -0.013121077 0.007081302 -0.004402534 -0.002878527 0.004148036 0.004209603 0.003200944 0.001129944 -0.009477943 0.006243046 -0.000335597 0.004403502 0.001781969 -0.007147892 -0.002134054 -0.016303209 0.003032509 0.003707960 0.004365682 0.005690428 -0.004650907 -0.000680086 -0.003301077 -0.003278838 -0.001884944 -0.003765094 0.004604691 0.002047002 -0.002121406 -0.004934156 -0.004169436 -0.000560944 -0.004293061 0.001795758 -0.006423252 -0.000378297 -0.002079319 -0.002491646 -0.005086632 -0.003928135 0.010436482 0.005333354 -0.010846683 0.005431931 0.003711862 0.012473455 -0.012391280 -0.002330019 -0.003854836 0.005312112 -0.012649299 0.003003973 -0.002391656 0.005751846 -0.000929081 0.002248354 -0.004176696 0.001152815 0.037947261 0.009207240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.25949613130 -1098.25955098750 -0.000054856196 -1098.25958544483 -0.000034457330 -1098.25957572026 0.000009724568 -1098.25958844592 -0.000012725663 -1098.25958832811 0.000000117810 -1098.25958854903 -0.000000220917 -1098.25958855594 -0.000000006908 -1098.25958855657 -0.000000000631 -1098.25958855667 -0.000000000104 -1098.25958855672 -0.000000000046 -1098.25958856 11 1.093123002564e+03 -6.187335515959e+03 2.184185100601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.758017 -18.757701 -18.727530 -14.060526 -14.054801 -14.045834 -14.022967 -13.996515 -13.981819 -10.031509 -10.018587 -10.017008 -9.958831 -9.945046 -9.939040 -9.933668 -9.932693 -9.925081 -9.923398 -9.923295 -9.922871 -9.920581 -9.919925 -0.979336 -0.969477 -0.958538 -0.921200 -0.863083 -0.843265 -0.835195 -0.811538 -0.795648 -0.768936 -0.730093 -0.691263 -0.685831 -0.661852 -0.634758 -0.605415 -0.572050 -0.564215 -0.556430 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22.639886 22.661910 22.665453 22.758832 31.399516 31.436647 31.456738 31.478258 31.496200 31.514988 41.526096 41.543948 41.551798 29.116697 29.117048 29.117766 22.045977 22.043806 22.047432 22.046713 22.048367 22.049696 15.961433 15.956865 15.957699 15.957756 15.957524 15.954956 15.955636 15.957738 15.955882 15.954530 15.956097 15.956264 15.954793 15.955911 2.428694 2.226292 2.668308 2.329174 2.190538 1.804854 2.084426 1.831253 1.487616 1.990106 1.550038 1.603541 1.668267 1.650564 1.668062 1.593328 1.780285 1.445232 1.660700 1.533747 1.446087 1.665973 1.502425 1.335637 1.338781 1.028679 1.120985 1.561836 1.475594 1.317522 1.404675 1.396818 1.306100 1.540139 1.516257 1.380404 1.205103 1.458404 1.403166 1.818127 1.832630 1.823530 1.673290 1.319322 2.032436 1.348011 1.250584 1.502027 1.594895 1.480717 1.497209 2.001334 1.154354 1.749370 1.923825 1.808445 1.971237 2.144498 2.346290 2.034597 1.745426 1.883154 2.144092 1.389443 1.499792 1.770821 2.211351 2.332917 1.393198 1.347940 1.194525 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2.770326 2.853737 2.844574 2.905144 3.004460 2.923319 2.904688 3.320506 2.960626 2.672758 2.872467 2.723055 2.866582 2.984364 2.873569 2.749784 2.869640 2.688633 2.730792 2.779634 2.699707 2.743082 2.754713 2.864453 2.563417 2.767400 2.862223 2.880971 2.788667 2.833191 3.263461 2.814470 3.146011 3.676971 3.225570 3.331415 3.753069 3.271850 3.574667 5.079053 5.066979 5.152853 57.408975 57.398078 57.407334 57.409732 57.407423 57.409642 57.406566 57.386668 57.395993 57.391372 57.396387 57.396144 57.383776 57.381834 80.093122 80.077110 80.073520 80.073141 80.047811 80.072756 105.846208 105.847694 105.843208 1.093123002564D+03 PT33892.800S Mon Jul 3 09:26:30 2017 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 42 43 O O O N N N N N N C 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 H H -0.118028 -0.169325 -0.233152 -0.273906 -0.416530 0.114636 -0.541328 -0.381928 -0.648145 -0.180898 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13255 0.85911 0.98033 0.85331 1.11205 1.23118 1.02514 0.34336 0.35994 0.28004 1.13256 0.85912 0.98219 0.84971 1.19056 1.12458 1.05144 0.38420 0.29600 0.31066 1.13253 0.85918 0.97792 0.83992 1.29134 1.01881 1.06973 0.44862 0.21763 0.38902 1.15937 0.83094 0.83432 0.77071 0.88540 1.21168 0.94415 0.08590 0.45081 0.11199 1.15923 0.83099 0.82978 0.74371 1.04261 0.99971 1.06356 0.25733 0.15634 0.32591 1.15995 0.83011 0.91032 0.75277 0.85169 1.15794 0.84452 -0.07261 0.22521 0.25519 1.15930 0.83119 0.83841 0.73545 1.10467 0.90587 1.06924 0.40766 0.14617 0.32685 1.15917 0.83119 0.83279 0.69933 0.92278 0.95806 1.21585 0.12567 0.16461 0.48624 1.15909 0.83139 0.82077 0.72128 0.96940 0.97948 1.20136 0.22829 0.19052 0.54817 1.17438 0.81399 0.72888 0.61668 0.81404 0.85732 0.91768 0.03859 0.09619 0.21482 1.17427 0.81408 0.72146 0.70670 0.86258 0.90105 0.91073 0.09062 0.21283 0.20332 1.17441 0.81399 0.75385 0.40549 0.89997 0.79832 0.87890 -0.14078 0.09290 -0.15573 1.17460 0.81398 0.79210 0.27944 0.78062 0.89745 0.78052 0.10101 0.07509 0.08468 1.17430 0.81423 0.73434 0.64778 0.84281 0.93292 0.87415 0.05541 0.18807 0.13773 1.17440 0.81403 0.75257 0.56461 0.91282 0.79723 0.89931 0.06396 0.21328 0.21785 1.17438 0.81405 0.74899 0.56167 0.91949 0.80755 0.88743 0.11324 0.23458 0.15810 1.17442 0.81414 0.75575 0.52890 0.91908 0.79430 0.88844 0.06440 0.21752 0.07797 1.17442 0.81414 0.75519 0.52839 0.90862 0.79397 0.89922 -0.00042 0.20448 0.15756 1.17440 0.81422 0.77028 0.45978 0.88024 0.91073 0.79118 0.00425 0.20926 0.24396 1.17442 0.81417 0.75463 0.54222 0.93241 0.79175 0.87792 0.14205 0.17830 0.03721 1.17464 0.81407 0.79860 0.25733 0.83845 0.80888 0.80361 0.09967 0.08661 0.10039 1.17429 0.81422 0.72697 0.66596 0.87812 0.85191 0.91990 0.16855 0.13832 0.19822 1.17452 0.81459 0.79943 0.10102 0.83910 0.86482 0.78040 0.12593 0.04669 0.14793 0.51659 0.24317 0.50799 0.24745 0.51136 0.25519 0.49822 0.22413 0.50792 0.23548 0.51196 0.28167 0.51468 0.23778 0.51567 0.24224 0.49281 0.17595 0.51517 0.25015 0.51550 0.25279 0.51035 0.27196 0.51503 0.24870 0.50813 0.23747 0.50966 0.25307 0.50010 0.21450 0.50011 0.21449 0.49553 0.24027 0.48717 0.16787 0.49413 0.20575 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 42 43 O O O N N N N N N C 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 H H -0.177008 -0.181026 -0.244709 -0.285274 -0.409172 0.084906 -0.524811 -0.395692 -0.649742 -0.272563 -0.597649 0.478672 0.220501 -0.401732 -0.410077 -0.419469 -0.234928 -0.235564 -0.258289 -0.245097 0.217761 -0.536462 0.305575 0.240238 0.244558 0.233450 0.277647 0.256600 0.206368 0.247542 0.242088 0.331243 0.234684 0.231703 0.217696 0.236271 0.254405 0.237274 0.285397 0.285402 0.264194 0.344962 0.300127 0.00000 -6.64207896e-01 -3.39865663e+00 -7.95744168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6882 -8.6385 -2.0226 9.0313 -109.8995 -142.4710 -133.2036 -34.2529 5.2803 -1.9946 18.6252 -13.9464 -4.6789 -34.2529 5.2803 -1.9946 231.4897 -9.6883 22.5740 46.2554 -263.5165 90.2296 -7.4245 -9.4062 -15.8121 -31.6698 -10424.3186 -2604.1992 -625.6652 -1227.1526 236.0836 178.1090 101.5837 -97.9442 142.4159 -2680.5429 -2488.0558 -564.6237 204.6082 -7.3187 190.0755 0 -1098.2595886 7.091E-9 1.41E-5 13.8474056,-10.3687814,-3.4786243,-25.4661886,3.9257661,-1.4829354 C01 [X(C14H20N6O3)] -0.6642079 -3.3986566 -0.7957442 @ -0.000012866 -0.000016443 -0.000019119 0.000011591 0.000022515 -0.000006784 0.000004990 -0.000004885 -0.000005911 -0.000004159 0.000015659 -0.000010619 -0.000050418 0.000038658 -0.000001727 -0.000022774 -0.000013178 -0.000001249 0.000019696 -0.000009157 0.000006835 0.000045934 0.000005324 -0.000005289 -0.000010733 0.000006872 -0.000010869 -0.000011525 -0.000024934 0.000004118 0.000039954 0.000023231 -0.000005009 -0.000017055 0.000002306 -0.000011687 0.000042350 0.000020932 0.000024881 -0.000007979 -0.000014142 0.000010339 0.000006708 0.000011201 0.000006958 0.000005148 -0.000000043 0.000007023 0.000001725 0.000007031 0.000000341 -0.000001657 0.000000493 0.000002061 0.000011803 0.000018185 0.000007640 -0.000000020 0.000002240 0.000004489 0.000018821 -0.000055982 -0.000004246 -0.000029184 0.000032397 -0.000009303 -0.000013987 -0.000021976 0.000012427 -0.000000233 -0.000008395 -0.000003446 -0.000003969 -0.000006314 0.000006097 -0.000007858 -0.000003386 0.000006090 -0.000000809 -0.000003897 0.000003063 -0.000001637 0.000000715 0.000004575 -0.000005779 -0.000000547 -0.000006495 0.000001075 0.000006487 -0.000000975 -0.000002791 0.000000504 0.000004743 0.000008143 -0.000002276 0.000002232 -0.000001066 0.000003958 0.000002488 -0.000004163 0.000001255 0.000004288 -0.000009103 -0.000008533 0.000004016 -0.000001460 0.000003536 0.000000936 0.000008820 -0.000012768 -0.000002455 0.000009832 -0.000008014 -0.000007458 -0.000005133 0.000004697 -0.000008223 0.000001896 0.000003093 -0.000001411 -0.000018222 -0.000003236 -0.000006495 -0.000005288 -0.000011559 -0.000004910 0.000011381 -0.000001621 0.000008042 300.1881999999998 AuxInfo=1/0/N:20,17,18,15,16,14,19,11,22,12,10,21,13,23,7,9,4,6,5,8,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:43O1O1O1NNN2NNNCCC3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s4;s10;s11;s1s5s10;s4;s12;s12;s15;s16;s6s14;s17s18;s2s5;s7s21;s3s8s9;s10;s11;s11;s4;s14;s14;s15;s16;s5;s17;s18;s19;s20;s22;s22;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000128119 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H20N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1881999999998 0 1 AuxInfo=1/0/N:20,17,18,15,16,14,19,11,22,12,10,21,13,23,7,9,4,6,5,8,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:43O1O1O1NNN2NNNCCC3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s4;s10;s11;s1s5s10;s4;s12;s12;s15;s16;s6s14;s17s18;s2s5;s7s21;s3s8s9;s10;s11;s11;s4;s14;s14;s15;s16;s5;s17;s18;s19;s20;s22;s22;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25650.inp" -scrdir="/scratch/" chk=000128119-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 000128119 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 16 16 16 14 14 14 14 14 14 12 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 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 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 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| 0.000142 0.000045 0.096850 0.026364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818331e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1811.7678376548 270 632 270 85 85 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 43 43 43 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 0 0 300.1881999999998 AuxInfo=1/0/N:20,17,18,15,16,14,19,11,22,12,10,21,13,23,7,9,4,6,5,8,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:43O1O1O1NNN2NNNCCC3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s4;s10;s11;s1s5s10;s4;s12;s12;s15;s16;s6s14;s17s18;s2s5;s7s21;s3s8s9;s10;s11;s11;s4;s14;s14;s15;s16;s5;s17;s18;s19;s20;s22;s22;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.951825 0.000000 7.157109 9.249741 0.000000 2.843747 5.457969 6.247492 0.000000 2.363350 2.366946 8.685872 3.724915 0.000000 5.094802 7.518908 2.826713 3.528724 6.421809 0.000000 5.523105 2.868514 11.624646 7.494908 3.785638 9.787079 0.000000 6.374611 8.874362 2.370655 4.641181 7.769072 1.381197 11.167871 0.000000 8.476435 10.928926 2.333664 6.929799 10.024432 3.625035 13.312052 2.338678 0.000000 2.459252 4.542602 7.493951 1.469976 2.500583 4.839159 6.270810 6.034394 8.344252 0.000000 3.311930 5.241142 8.700469 2.478264 3.274190 6.002161 6.758918 7.056538 9.305751 1.565978 0.000000 4.043521 5.118450 10.044704 3.847826 3.168733 7.359753 6.032684 8.472161 10.754611 2.586213 1.521253 0.000000 1.254938 3.019939 7.645753 2.514760 1.413086 5.309970 5.077485 6.620831 8.859914 1.563042 2.557902 3.104478 0.000000 3.358357 5.705655 5.120477 1.488518 4.168719 2.441570 7.730073 3.704812 6.030048 2.498841 3.843503 5.056262 3.137485 0.000000 4.242978 4.799617 10.869527 4.836664 3.416180 8.307146 5.589527 9.456150 11.700914 3.576001 2.562672 1.418365 3.544011 6.058927 0.000000 5.092897 5.842417 10.659160 4.542000 3.714497 7.915478 6.211004 9.008596 11.321478 3.281132 2.552081 1.421335 3.969724 5.546526 2.439646 0.000000 5.388531 5.268473 12.141406 6.127276 4.124995 9.582869 5.332290 10.762682 13.034166 4.776534 3.863223 2.463470 4.633190 7.261983 1.413972 2.820752 0.000000 6.080206 6.232679 11.951469 5.896276 4.373506 9.243441 5.978931 10.369812 12.692934 4.558649 3.856656 2.466232 4.965466 6.838097 2.822996 1.413574 2.444711 0.000000 4.576851 7.097588 4.130703 2.449378 5.660840 1.310035 9.220894 2.305691 4.641929 3.786493 4.878838 6.233690 4.548029 1.508540 7.280096 6.719311 8.544574 8.070114 0.000000 6.209595 5.971740 12.643357 6.579762 4.556137 10.006563 5.536210 11.180036 13.494931 5.182505 4.373726 2.852931 5.248585 7.604047 2.451861 2.450838 1.414441 1.415300 8.896768 0.000000 3.019254 1.250785 9.419288 5.019453 1.422386 7.418117 2.543747 8.789124 10.965072 3.884855 4.550291 4.239649 2.557655 5.337740 4.077086 4.765584 4.472728 5.106821 6.815214 4.973188 0.000000 4.525176 2.474096 10.718136 6.185374 2.478798 8.671721 1.458584 10.043881 12.258380 4.905033 5.405580 4.707118 3.855974 6.487645 4.472060 4.849772 4.395320 4.776976 7.993944 4.550730 1.558540 0.000000 7.241464 9.592126 1.254677 5.879214 8.754710 2.422712 11.958262 1.419951 1.398257 7.236904 8.319755 9.726961 7.632804 4.863710 10.639569 10.307985 11.946955 11.650778 3.604762 12.413929 9.644471 10.935810 0.000000 3.293010 4.875547 7.772484 2.097089 2.607023 5.091015 6.185028 6.280116 8.618664 1.109020 2.182802 2.784672 2.198605 2.664891 3.953786 2.968252 4.945459 4.196637 3.979869 5.048377 4.013487 4.759043 7.508801 0.000000 4.210205 6.293926 8.716968 2.590884 4.226809 5.940135 7.740928 6.848631 9.059113 2.144518 1.105413 2.176364 3.481250 3.938444 3.372048 2.780253 4.569895 4.152636 4.720416 4.887009 5.564103 6.347971 8.188587 2.494114 0.000000 3.107867 5.261006 8.671657 2.739667 3.687142 6.101431 7.070073 7.108986 9.262836 2.181600 1.106587 2.173619 2.762354 4.186716 2.673600 3.455020 4.080528 4.631963 5.097712 4.884984 4.800462 5.825061 8.306538 3.086353 1.783955 0.000000 2.575493 5.456776 6.109086 1.031867 4.060066 3.577045 7.756882 4.621104 6.789629 2.063504 2.736358 4.175581 2.684697 2.082822 4.941850 5.111743 6.308752 6.442429 2.733245 6.957871 5.222468 6.531777 5.766182 2.962423 2.963084 2.564398 0.000000 2.924657 5.080310 4.801226 2.192153 3.952667 2.526796 7.264914 3.905310 6.112631 2.919173 4.374638 5.484508 2.974285 1.110464 6.304680 6.070437 7.473666 7.275012 2.144684 7.905537 4.902857 6.151155 4.817727 3.179820 4.699776 4.596859 2.470645 0.000000 3.943775 5.879887 5.697105 2.102770 4.119715 3.103672 7.544624 4.281322 6.584167 2.642695 4.027509 5.029136 3.403669 1.110374 6.150503 5.235215 7.226015 6.461675 2.145502 7.364068 5.322412 6.257371 5.443490 2.325758 4.052431 4.625660 2.969603 1.792938 0.000000 3.864408 4.599990 10.625323 4.827275 3.613820 8.183244 5.808299 9.313225 11.483904 3.741341 2.767741 2.177065 3.487175 6.093658 1.096708 3.434662 2.177744 3.919693 7.254619 3.443427 4.149616 4.812871 10.430658 4.379215 3.663418 2.431263 4.702505 6.240700 6.373995 0.000000 5.405466 6.416747 10.251406 4.296751 4.125863 7.471291 6.862109 8.495304 10.793087 3.237746 2.751941 2.181946 4.242527 5.166077 3.435951 1.097957 3.918495 2.176668 6.226993 3.442875 5.318426 5.447438 9.829883 2.670571 2.628391 3.798997 5.022403 5.829122 4.714777 4.343827 0.000000 3.226622 3.232629 9.185817 3.912358 1.026660 6.777981 3.958928 8.093601 10.399729 2.542209 3.146919 2.756477 2.070591 4.398288 3.223627 2.939186 3.773251 3.530518 5.882828 3.909602 2.082024 2.512628 9.166837 2.280802 3.971962 3.818795 4.437806 4.393268 4.127895 3.724967 3.302920 0.000000 5.875425 5.441412 12.837248 6.955126 4.751984 10.364384 5.372901 11.556170 13.795308 5.636744 4.738283 3.452073 5.289115 8.096077 2.177094 3.916447 1.095728 3.439311 9.385533 2.179806 4.825671 4.695023 12.693935 5.901520 5.499286 4.767198 7.025473 8.217248 8.132809 2.503225 5.014138 4.553349 0.000000 6.975851 7.027215 12.518830 6.592140 5.135579 9.803062 6.475539 10.900544 13.219144 5.308188 4.729263 3.455926 5.803307 7.413061 3.918822 2.178220 3.439197 1.095880 8.608325 2.180554 5.842548 5.321322 12.196670 4.762155 4.875199 5.592103 7.239350 7.896737 6.897518 5.015527 2.502929 4.196779 4.347218 0.000000 5.260003 7.862994 4.787920 2.706605 6.214684 2.138863 9.883755 2.594475 4.779524 4.048434 4.873070 6.252635 5.103107 2.231598 7.397128 6.651032 8.663879 8.034376 1.109799 8.948083 7.474853 8.583045 4.010883 4.180762 4.467118 5.136039 3.052684 3.120537 2.628293 7.432951 6.054630 6.303408 9.554090 8.521206 0.000000 7.171717 6.607276 13.669618 7.653070 5.405976 11.051380 5.728161 12.238315 14.559574 6.240305 5.469212 3.948432 6.226585 8.634536 3.445500 3.444474 2.182308 2.182604 9.948369 1.095507 5.628955 4.951144 13.464975 6.052812 5.962863 5.961076 8.039975 8.905066 8.348175 4.348910 4.347978 4.752402 2.514516 2.514488 10.006959 0.000000 4.831804 3.168031 11.321096 6.281528 2.713168 9.099561 2.106926 10.447702 12.714202 4.884848 5.071400 4.108999 4.043098 6.798083 3.740274 4.166282 3.425685 3.884707 8.297888 3.502589 2.174227 1.109076 11.434555 4.739208 5.985636 5.515455 6.636463 6.617577 6.559413 4.222009 4.900187 2.484451 3.728164 4.461306 8.767664 3.853365 0.000000 4.907883 3.186988 10.531966 6.172840 2.704796 8.481461 2.104696 9.842006 12.062749 4.935879 5.606308 4.964979 4.090530 6.297230 5.016076 4.853851 4.969359 4.802045 7.790959 4.860202 2.180170 1.108706 10.741668 4.555459 6.434530 6.193181 6.670817 6.005778 5.892198 5.499060 5.258300 2.481003 5.431659 5.162167 8.365792 5.252726 1.773586 0.000000 5.605180 2.871364 12.009772 7.798341 4.131741 10.190594 1.025745 11.564576 13.688254 6.576197 6.912320 6.158436 5.306265 8.159968 5.493495 6.497686 5.185452 6.238847 9.636267 5.588042 2.825307 2.085173 12.344620 6.641177 7.945984 7.080861 7.941878 7.679405 8.091279 5.569731 7.262190 4.420495 5.029867 6.837667 10.296378 5.746076 2.438866 2.985559 0.000000 5.671114 2.897023 11.312279 7.717510 4.128609 9.674744 1.025782 11.052129 13.120452 6.613634 7.294295 6.729718 5.343138 7.771813 6.385248 6.934268 6.258207 6.815471 9.228596 6.478077 2.833286 2.086441 11.742974 6.518832 8.272338 7.594919 7.971542 7.189829 7.590526 6.542515 7.494681 4.419306 6.331291 7.287620 9.976113 6.713028 2.987991 2.435522 1.680733 0.000000 6.867834 9.477860 3.270883 4.790049 8.177619 2.101719 11.708739 1.031432 2.494668 6.213885 7.080623 8.515585 7.009913 4.037573 9.572343 8.991409 10.884520 10.375533 2.531510 11.251376 9.298663 10.512035 2.129101 6.422640 6.715584 7.162461 4.821036 4.481011 4.532823 9.474709 8.406477 8.408421 11.718157 10.867546 2.352985 12.316703 10.827067 10.295397 12.108856 11.663323 0.000000 9.211721 11.571209 2.538531 7.839506 10.806238 4.459419 13.980710 3.262418 1.016807 9.236345 10.234115 11.677741 9.660159 6.895935 12.589125 12.265189 13.921590 13.627630 5.562170 14.406674 11.677708 12.984642 2.061612 9.519638 10.027721 10.163660 7.666226 6.876481 7.449580 12.340171 11.753311 11.223670 14.658655 14.160823 5.769567 15.467436 13.491132 12.791217 14.351833 13.734107 3.506682 0.000000 8.748643 11.337408 3.259949 6.956516 10.276287 3.931813 13.706806 2.558767 1.017982 8.404366 9.234414 10.705500 9.071404 6.200992 11.693184 11.250137 13.039453 12.642132 4.729659 13.479882 11.304762 12.586417 2.144738 8.680897 8.878770 9.189064 6.822294 6.449176 6.744628 11.495156 10.684169 10.592290 13.824365 13.153098 4.632358 14.553914 12.963439 12.397719 14.072944 13.583873 2.293544 1.752375 0.000000 C14H20N6O3 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 0 0 300.1881999999998 AuxInfo=1/0/N:20,17,18,15,16,14,19,11,22,12,10,21,13,23,7,9,4,6,5,8,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:43O1O1O1NNN2NNNCCC3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s4;s10;s11;s1s5s10;s4;s12;s12;s15;s16;s6s14;s17s18;s2s5;s7s21;s3s8s9;s10;s11;s11;s4;s14;s14;s15;s16;s5;s17;s18;s19;s20;s22;s22;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4313287 0.0892194 0.0779652 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= 15931 NPrTT= 81546 LenC2= 12434 LenP2D= 38428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.06D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 247 247 249 249 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1097.71884104749 -1097.22753920137 0.491301846128 -1098.04741594693 -0.819876745566 -1098.22846464775 -0.181048700820 -1098.23817459850 -0.009709950747 -1098.25759269643 -0.019418097927 -1098.25943650463 -0.001843808200 -1098.25950712552 -0.000070620891 -1098.25951425951 -0.000007133995 -1098.25955128165 -0.000037022139 -1098.25954842739 0.000002854259 -1098.25955204755 -0.000003620160 -1098.25955204176 0.000000005794 -1098.25955206908 -0.000000027318 -1098.25955207079 -0.000000001713 -1098.25955207089 -0.000000000099 -1098.25955207094 -0.000000000050 -1098.25955207 17 1.093123060266e+03 -6.187335265974e+03 2.184184815982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213321. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.59D+02 6.75D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.36D+02 2.89D+00. 129 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 3.24D-01 5.41D-02. 129 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.23D-04 1.69D-03. 92 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 3.98D-08 1.47D-05. 9 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.57D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 7.77D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 620 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.664 -3.661 178.954 17.537 16.576 150.764 459.646 -0.942 321.016 45.071 63.582 309.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3923.100S Mon Jul 3 09:43:17 2017 -18.75802 -18.75771 -18.72753 -14.06053 -14.05480 -14.04584 -14.02297 -13.99652 -13.98181 -10.03151 -10.01859 -10.01701 -9.95883 -9.94505 -9.93904 -9.93366 -9.93269 -9.92509 -9.92340 -9.92331 -9.92288 -9.92059 -9.91992 -0.97934 -0.96948 -0.95854 -0.92120 -0.86309 -0.84327 -0.83519 -0.81154 -0.79565 -0.76894 -0.73009 -0.69127 -0.68583 -0.66185 -0.63476 -0.60542 -0.57205 -0.56422 -0.55643 -0.55269 -0.53752 -0.52675 -0.51252 -0.48655 -0.48239 -0.47646 -0.46374 -0.45794 -0.44216 -0.43351 -0.42675 -0.41775 -0.41214 -0.40347 -0.39936 -0.39678 -0.38941 -0.37678 -0.37592 -0.37081 -0.36138 -0.35827 -0.35107 -0.34903 -0.34780 -0.33458 -0.32814 -0.32177 -0.31750 -0.31300 -0.31093 -0.25643 -0.24456 -0.23734 -0.23626 -0.23391 -0.22782 -0.21297 -0.20992 -0.20789 -0.19400 -0.18258 -0.07748 -0.05900 -0.05646 -0.05270 -0.01094 0.01481 0.02514 0.03651 0.05729 0.06680 0.07233 0.07587 0.07848 0.09063 0.09427 0.10109 0.10961 0.11138 0.11752 0.11920 0.12491 0.12672 0.13047 0.13655 0.14188 0.14660 0.15064 0.15461 0.16013 0.16261 0.17051 0.17430 0.17866 0.18452 0.19204 0.19345 0.21257 0.21552 0.21578 0.22740 0.23156 0.24888 0.25009 0.25477 0.26297 0.27491 0.28121 0.28343 0.29387 0.29767 0.30328 0.30755 0.31034 0.31688 0.32132 0.32497 0.33150 0.33276 0.33653 0.34900 0.35052 0.35834 0.36000 0.36478 0.36679 0.37328 0.37971 0.39223 0.39954 0.40684 0.40983 0.41585 0.42676 0.42897 0.43643 0.45117 0.45428 0.46778 0.47239 0.47704 0.48112 0.48583 0.49787 0.50581 0.51414 0.52102 0.52521 0.52884 0.53597 0.54635 0.56264 0.56804 0.58178 0.58649 0.59358 0.59755 0.60335 0.61390 0.61894 0.62010 0.63003 0.64694 0.65380 0.67910 0.69992 0.71335 0.72449 0.74325 0.75888 0.77106 0.78131 0.78498 0.80066 0.80250 0.81070 0.82686 0.82742 0.85033 0.86250 0.89004 0.89386 0.89574 0.90195 0.91147 0.91858 0.92448 0.94810 0.95565 0.95951 0.97488 0.97878 0.99291 1.00249 1.01089 1.02773 1.04489 1.05002 1.05834 1.07204 1.09029 1.09937 1.10831 1.11538 1.12334 1.15219 1.17740 1.20799 1.23390 1.24484 1.27371 1.30462 1.33134 1.34050 1.34847 1.40042 1.43707 1.46225 1.49855 1.57475 1.65241 1.65491 1.72635 22.30405 22.34369 22.39949 22.43134 22.47805 22.52360 22.53967 22.58297 22.60287 22.61820 22.63988 22.66190 22.66546 22.75882 31.39952 31.43665 31.45674 31.47826 31.49620 31.51498 41.52609 41.54395 41.55180 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 42 43 O O O N N N N N N C 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 H H -0.177024 -0.181067 -0.244716 -0.285184 -0.409293 0.084911 -0.524811 -0.395683 -0.649725 -0.272680 -0.597769 0.478951 0.220589 -0.401731 -0.410319 -0.419460 -0.234972 -0.235517 -0.258321 -0.245122 0.217938 -0.536471 0.305569 0.240244 0.244567 0.233427 0.277651 0.256577 0.206362 0.247634 0.242083 0.331212 0.234710 0.231674 0.217726 0.236288 0.254435 0.237256 0.285389 0.285397 0.264195 0.344957 0.300123 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 N N N N N N C C C C C C C C C C C C C C -0.177024 -0.181067 -0.244716 -0.007533 -0.078081 0.084911 0.045975 -0.131488 -0.004646 -0.032437 -0.119774 0.478951 0.220589 0.061208 -0.162685 -0.177377 -0.000262 -0.003843 -0.040595 -0.008834 0.217938 -0.044780 0.305569 0.00000 -4.01155615e-01 -3.32629969e+00 -1.18292307e+00 3.04663586e+02 -3.66082990e+00 1.78953613e+02 1.75367012e+01 1.65755801e+01 1.50764159e+02 -9.6913 -7.2502 -3.2755 -0.0010 -0.0005 -0.0001 10.5779 16.7500 22.4676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1926 16.4519 22.4390 25.9024 31.5954 36.6812 46.6404 55.8347 61.8794 78.9288 96.9282 107.8654 120.9264 125.6178 167.2890 177.2617 194.1681 206.7397 227.4125 248.4245 283.1605 295.0995 333.1634 341.1317 352.9694 356.8066 378.8436 401.9832 407.2890 486.8494 494.3999 501.6926 536.9368 555.9620 579.0393 583.5281 617.0440 635.0970 654.1302 659.7304 687.4188 702.4968 707.6545 709.5053 719.9451 741.5834 762.6481 804.4206 814.2839 858.9589 886.7154 894.6833 916.8297 918.0874 926.5426 952.4263 972.6215 980.7315 989.8589 999.5771 1014.8367 1026.8449 1038.4859 1059.3574 1083.9663 1092.1205 1104.7724 1143.9412 1145.4811 1148.1270 1152.9775 1153.2865 1159.8174 1173.6444 1188.5087 1213.9837 1221.2184 1270.4149 1279.8545 1291.9776 1310.5243 1314.8260 1326.9275 1334.1298 1337.2227 1362.8341 1379.0858 1437.5697 1439.7840 1447.8444 1464.6931 1467.0420 1473.9418 1483.3515 1508.8260 1589.4418 1604.1078 1611.7473 1615.0916 1643.7169 1662.9091 1680.3129 1686.6571 2946.2361 2969.3974 2974.8357 2982.8225 3001.5768 3003.2406 3024.7603 3064.2074 3111.9017 3124.1267 3136.2570 3147.5613 3165.8268 3369.7949 3419.3635 3457.1223 3474.7704 3537.5948 3572.6555 3694.8034 5.5292 6.5886 4.8264 5.2578 4.4342 4.1761 3.3640 2.7124 4.4523 3.8282 4.6232 4.0264 3.3142 6.6327 4.0039 3.9017 2.2005 1.5573 4.4727 4.0066 4.5241 3.2703 2.6518 2.5189 4.0796 2.1501 6.1492 2.8501 3.6474 3.8509 1.1758 3.3071 2.6535 2.7027 1.3358 4.7771 6.3088 3.8753 3.6850 2.4206 1.1601 3.0344 1.7286 8.3493 2.9167 1.8573 1.8779 4.1876 3.6521 1.2480 1.4639 1.5736 1.7028 2.6275 3.8925 2.0231 2.0756 1.4523 5.8243 1.3402 3.7343 2.2069 2.4449 2.3474 2.3137 3.3186 4.6689 2.2450 1.2539 1.4782 2.1332 3.2048 3.3742 1.0534 1.1197 1.6795 1.7360 1.2822 1.6138 1.4466 1.5822 1.3488 1.3924 1.3371 1.2046 1.4347 7.4792 1.3014 1.8741 1.6250 1.0974 1.1585 1.1411 2.2070 1.8027 5.9591 1.2485 6.0921 5.9467 4.2092 1.0857 9.1449 5.6570 1.0568 1.0599 1.0872 1.0831 1.0605 1.1026 1.1016 1.1033 1.0882 1.0869 1.0908 1.0957 1.1013 1.0749 1.0732 1.0460 1.0764 1.0459 1.0959 1.1035 0.0002 0.0011 0.0014 0.0021 0.0026 0.0033 0.0043 0.0050 0.0100 0.0141 0.0256 0.0276 0.0286 0.0617 0.0660 0.0722 0.0489 0.0392 0.1363 0.1457 0.2137 0.1678 0.1734 0.1727 0.2995 0.1613 0.5200 0.2714 0.3565 0.5378 0.1693 0.4904 0.4507 0.4922 0.2639 0.9584 1.4152 0.9210 0.9290 0.6207 0.3230 0.8823 0.5100 2.4763 0.8907 0.6018 0.6435 1.5966 1.4267 0.5425 0.6782 0.7421 0.8433 1.3048 1.9688 1.0812 1.1568 0.8230 3.3623 0.7889 2.2660 1.3710 1.5535 1.5521 1.6018 2.3321 3.3575 1.7309 0.9693 1.1480 1.6708 2.5114 2.6742 0.8549 0.9319 1.4583 1.5254 1.2193 1.5575 1.4227 1.6010 1.3739 1.4445 1.4022 1.2691 1.5700 8.3809 1.5846 2.2889 2.0070 1.3871 1.4690 1.4607 2.8612 2.4180 8.8699 1.8928 9.3241 9.1395 6.7004 1.7689 15.2129 9.4818 5.4047 5.5062 5.6689 5.6775 5.6293 5.8593 5.9384 6.1038 6.2091 6.2504 6.3212 6.3955 6.5034 7.1917 7.3930 7.3658 7.6570 7.7118 8.2414 8.8759 3.4433 4.8820 12.0860 0.8999 2.3759 2.0157 0.6788 2.3246 0.9676 7.5285 2.5057 8.0562 10.8502 2.2984 2.7990 2.1452 35.0423 27.6430 0.0817 48.2670 3.6076 3.1124 15.8910 6.4591 5.4509 81.6245 12.6021 0.6891 17.5694 9.7039 208.2431 21.5471 1.9776 30.4506 101.1507 6.5199 0.0926 9.4854 69.0616 3.6306 90.4108 157.7952 57.8384 20.4075 222.6376 51.1260 49.8800 12.1536 11.7444 0.1768 38.2233 6.7209 0.5070 2.1472 8.2648 16.0367 7.9360 0.6523 0.0446 0.4400 3.2623 4.6034 26.9935 11.6479 16.9150 5.4065 299.0866 43.8526 1.0100 53.4274 59.1515 145.1221 66.2568 0.1742 0.0948 3.4734 10.1530 3.3880 310.8762 59.8931 54.9918 5.9686 36.9223 18.2433 0.3869 26.8669 0.6449 107.6193 4.8970 397.9896 55.4187 25.5213 9.7009 16.6079 290.0094 1.6621 132.3092 7.9723 1.7145 34.2663 27.3864 171.3977 339.1619 26.8990 28.8127 41.3455 19.0759 26.6569 34.7111 13.4687 10.2676 9.4772 3.6598 6.6632 29.9761 19.0712 16.4515 4.1525 3.1386 16.6657 50.1278 3.5782 43.1441 8 8 8 7 7 7 7 7 7 6 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 1 1 0.01 0.16 -0.02 -0.05 0.08 -0.05 0.11 -0.09 -0.12 0.00 0.10 0.11 -0.06 0.02 0.06 0.04 -0.01 0.02 -0.14 -0.07 0.04 0.02 -0.06 0.01 0.04 -0.13 -0.07 0.01 0.08 0.08 0.00 0.09 0.08 0.02 0.03 0.01 -0.01 0.09 0.03 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