Gaussian 09 GINC-KIMIK2062 CBGUSER 000110772 EM64L-G09RevD.01 9-Aug-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 240.17269999999985 0 1 AuxInfo=1/0/N:12,9,10,15,16,17,18,6,7,8,11,14,19,5,13,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:39O1ONNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s1s4s5;s4;s14;s14;s15;s16;s2s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4624.inp" -scrdir="/scratch/" chk=000110772.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 000110772 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 16 16 14 14 12 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 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 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 2 2 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 13 19 39 5 7 8 11 13 14 6 13 20 11 21 22 9 23 24 10 25 26 12 27 28 12 29 30 31 32 33 34 15 16 17 35 18 36 19 37 19 38 1.2233 1.3609 0.9728 1.4627 1.4696 1.4696 1.451 1.4112 1.4267 1.5212 1.517 1.0965 1.5155 1.0901 1.0994 1.5295 1.0905 1.0977 1.5295 1.0981 1.0923 1.5244 1.0978 1.0962 1.5245 1.096 1.0975 1.0934 1.0954 1.0969 1.0955 1.3979 1.398 1.3949 1.0814 1.3949 1.085 1.395 1.0869 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 19 5 5 7 11 11 13 3 3 3 6 6 13 5 5 5 11 11 21 3 3 3 9 9 23 3 3 3 10 10 25 7 7 7 12 12 27 8 8 8 12 12 29 4 4 4 6 6 31 9 9 9 10 10 33 1 1 4 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 2 2 17 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 7 8 8 13 14 14 6 13 20 13 20 20 11 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 4 5 5 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 17 18 18 108.9037 110.476 110.4708 111.1917 111.1451 122.1611 126.5673 112.6314 107.077 112.5501 103.0382 110.928 110.1028 103.9736 118.1813 107.9547 112.2423 108.4973 105.6828 111.1516 112.9132 111.3148 102.9764 109.9185 108.2215 111.1481 110.7458 112.3087 109.5449 105.6319 107.2569 111.3254 109.6566 109.8272 109.3718 109.6149 106.9425 111.3343 109.7842 109.5869 109.6164 109.4565 106.961 103.9096 112.1793 108.7993 109.5047 111.7917 110.51 110.4551 109.4915 110.1112 109.4944 110.0972 107.1272 129.746 122.6751 107.498 120.2381 120.1932 119.5687 120.2189 123.7267 116.0544 120.2165 122.6179 117.1616 119.9991 119.3472 120.6537 119.999 119.7026 120.2982 120.0008 120.0013 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 39 39 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 13 13 13 14 14 14 11 11 14 14 11 11 13 13 3 3 3 13 13 13 20 20 20 3 3 6 6 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 16 16 4 4 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 6 13 20 6 13 20 9 23 24 9 23 24 10 25 26 10 25 26 6 31 32 6 31 32 1 5 1 5 15 16 15 16 11 21 22 11 21 22 11 21 22 1 4 1 4 1 4 4 31 32 4 31 32 4 31 32 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 2 18 2 18 2 17 2 17 -0.0736 -179.9702 -172.5641 -59.9968 61.1267 63.9815 176.5487 -62.3278 178.0029 62.8563 -59.1038 -58.9611 -174.1077 63.9322 -178.0104 59.9774 -59.9105 58.9506 -63.0616 177.0505 -19.8481 -138.0395 99.3812 163.9905 45.7992 -76.7802 -176.4233 0.3154 -0.4697 176.269 175.5483 -4.3954 0.0071 -179.9366 84.4754 -40.6836 -160.4178 -30.5561 -155.7151 84.5507 -148.349 86.4921 -33.2422 77.2533 -99.768 -163.7775 19.2012 -45.4059 137.5728 31.0333 151.0538 -86.1316 159.903 -80.0765 42.7381 -83.6888 36.3317 159.1463 55.8138 -65.3549 177.404 176.9823 55.8136 -61.4275 -67.8794 170.9518 53.7108 -55.7983 -177.3671 65.4357 66.9091 -54.6596 -171.8568 -177.8631 60.5681 -56.6291 -52.3229 68.3307 -174.1345 69.0122 -170.3342 -52.7994 -174.0365 -53.383 64.1518 52.3198 -68.3321 174.1397 173.9861 53.3343 -64.194 -68.9904 170.3578 52.8295 -179.931 0.0054 0.013 179.9494 179.9348 0.6873 -0.0093 -179.2568 -0.0141 -179.9905 -179.9552 0.0684 0.0066 -179.8627 179.2942 -0.5751 -179.8852 0.0114 0.0909 179.9874 179.8889 -0.0076 -0.2425 179.8609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10505 LenP2D= 34009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.65D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00605 0.00645 0.00662 0.00837 0.00869 0.01063 0.01265 0.01874 0.01884 0.02077 0.02128 0.02141 0.02147 0.02155 0.02156 0.02157 0.02166 0.02208 0.02299 0.02370 0.03188 0.03649 0.04074 0.04116 0.04383 0.04568 0.04973 0.05063 0.05255 0.05361 0.05675 0.05937 0.05953 0.06248 0.06395 0.06804 0.06892 0.07030 0.07635 0.07900 0.08033 0.08137 0.08327 0.08547 0.08972 0.09205 0.09245 0.10364 0.11996 0.12282 0.14147 0.15273 0.15686 0.15938 0.16002 0.16005 0.16077 0.16720 0.19459 0.21342 0.21969 0.22033 0.22957 0.23001 0.23811 0.24660 0.24920 0.25679 0.28009 0.28751 0.28980 0.29132 0.29359 0.29856 0.30225 0.31154 0.33133 0.33418 0.33626 0.33875 0.33928 0.33962 0.34008 0.34082 0.34115 0.34138 0.34188 0.34224 0.34567 0.34687 0.34795 0.34956 0.35188 0.35231 0.35403 0.35852 0.36134 0.36733 0.39456 0.41029 0.41809 0.42097 0.42237 0.45729 0.46174 0.46439 0.47991 0.51509 0.52822 0.88464 RFO step: Lambda=-1.47019827D-07. 1 2 0.00095785 0.00000040 0.00000027 0.00000010 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 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 A71 A72 A73 A74 A75 A76 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.39185 2.66075 1.86918 2.83293 2.82297 2.81865 2.81035 2.64815 2.69899 2.92482 2.92661 2.10724 2.92094 2.08033 2.08904 2.91434 2.08107 2.11637 2.91364 2.12169 2.08793 2.91852 2.09294 2.09192 2.91930 2.09254 2.09260 2.08594 2.09067 2.09732 2.09080 2.68892 2.69057 2.66226 2.06214 2.65839 2.06651 2.67385 2.07494 2.66773 2.06693 1.93223 1.99866 1.92743 1.91930 1.94823 2.11964 2.21369 1.93129 1.94942 1.94517 1.77927 1.96857 1.88362 1.80757 1.97533 1.91842 1.94590 1.92036 1.89512 1.92817 1.90533 1.93609 1.91593 1.91245 1.86480 1.94218 1.92783 1.90580 1.90421 1.91419 1.86816 1.94303 1.89669 1.90145 1.91206 1.93195 1.87713 1.93104 1.90654 1.89838 1.93470 1.91263 1.87947 1.80279 1.92426 1.92541 1.95866 1.94601 1.90506 1.91525 1.90904 1.93234 1.90811 1.93083 1.86752 2.20689 2.19210 1.88420 2.12619 2.08593 2.07106 2.09790 2.08124 2.10403 2.11186 2.10404 2.06719 2.10316 2.07901 2.10101 2.09182 2.11261 2.07874 2.15059 2.04204 2.09055 -0.00445 3.13492 -2.75905 -0.78978 1.31870 1.34631 -2.96762 -0.85913 3.05179 0.94333 -1.10705 -1.04928 3.12545 1.07507 -3.00441 1.16099 -0.88891 1.05636 -1.06144 -3.11133 -0.30474 -2.40075 1.77702 2.89411 0.79810 -1.30731 3.07512 -0.06673 -0.12751 3.01382 -3.00890 0.13469 0.19921 -2.94039 1.49946 -0.61035 -2.73250 -0.57601 -2.68581 1.47522 -2.59139 1.58199 -0.54016 1.48607 -1.65527 -2.73455 0.40729 -0.65790 2.48394 0.54524 2.61754 -1.52225 2.67482 -1.53606 0.60733 -1.50463 0.56766 2.71106 1.00414 -1.10322 3.13954 3.10627 0.99890 -1.04152 -1.13411 3.04171 1.00129 -1.00289 -3.13734 1.09884 1.12864 -1.00581 -3.05282 -3.11347 1.03527 -1.01174 -0.93860 1.15455 -3.07489 1.15972 -3.03032 -0.97657 -3.05629 -0.96315 1.09061 0.93040 -1.16331 3.06758 3.04829 0.95457 -1.09771 -1.16281 3.02667 0.97438 3.14063 -0.00768 -0.00295 3.13193 -3.13849 0.01881 0.00504 -3.12085 -0.00156 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0.00001 0.00006 0.00009 0.00014 0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00006 -0.00001 -0.00032 0.00032 0.00001 0.00002 0.00001 0.00004 -0.00006 -0.00002 0.00007 -0.00005 0.00006 -0.00003 0.00002 -0.00006 0.00001 0.00000 -0.00003 0.00006 -0.00005 0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00005 -0.00007 0.00000 -0.00008 0.00014 -0.00005 -0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00013 -0.00017 0.00004 0.00029 -0.00026 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 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0.00003 0.00006 0.00006 0.00009 2.39189 2.66079 1.86918 2.83291 2.82299 2.81864 2.81034 2.64817 2.69903 2.92481 2.92659 2.10725 2.92095 2.08033 2.08905 2.91434 2.08106 2.11639 2.91365 2.12171 2.08793 2.91857 2.09294 2.09192 2.91931 2.09254 2.09260 2.08598 2.09064 2.09732 2.09081 2.68898 2.69056 2.66227 2.06212 2.65839 2.06653 2.67385 2.07494 2.66772 2.06693 1.93221 1.99868 1.92743 1.91924 1.94823 2.11932 2.21401 1.93130 1.94943 1.94518 1.77931 1.96851 1.88360 1.80764 1.97528 1.91848 1.94587 1.92038 1.89507 1.92818 1.90533 1.93606 1.91599 1.91239 1.86482 1.94216 1.92787 1.90581 1.90420 1.91417 1.86815 1.94299 1.89669 1.90148 1.91203 1.93198 1.87715 1.93103 1.90650 1.89839 1.93470 1.91265 1.87950 1.80285 1.92419 1.92542 1.95858 1.94615 1.90502 1.91524 1.90901 1.93237 1.90810 1.93086 1.86752 2.20701 2.19193 1.88424 2.12648 2.08567 2.07104 2.09790 2.08123 2.10403 2.11188 2.10399 2.06721 2.10316 2.07900 2.10103 2.09182 2.11263 2.07872 2.15059 2.04203 2.09056 -0.00444 3.13496 -2.75988 -0.79055 1.31793 1.34554 -2.96832 -0.85984 3.05172 0.94319 -1.10719 -1.04937 3.12527 1.07489 -3.00435 1.16104 -0.88887 1.05644 -1.06136 -3.11127 -0.30456 -2.40047 1.77739 2.89432 0.79840 -1.30691 3.07542 -0.06675 -0.12727 3.01375 -3.00924 0.13420 0.19892 -2.94083 1.49976 -0.61002 -2.73211 -0.57575 -2.68554 1.47557 -2.59111 1.58229 -0.53979 1.48557 -1.65546 -2.73502 0.40714 -0.65842 2.48374 0.54498 2.61719 -1.52261 2.67452 -1.53645 0.60693 -1.50501 0.56720 2.71058 1.00420 -1.10311 3.13962 3.10637 0.99907 -1.04140 -1.13398 3.04190 1.00144 -1.00297 -3.13738 1.09878 1.12859 -1.00582 -3.05285 -3.11355 1.03523 -1.01180 -0.93861 1.15449 -3.07495 1.15966 -3.03042 -0.97668 -3.05633 -0.96322 1.09052 0.93043 -1.16323 3.06766 3.04826 0.95460 -1.09769 -1.16279 3.02673 0.97444 3.14060 -0.00771 -0.00282 3.13205 -3.13846 0.01874 0.00493 -3.12106 -0.00160 -3.14159 -3.13638 0.00682 -0.00257 -3.13871 3.12374 -0.01240 -3.13982 0.00402 0.00014 -3.13920 -3.14142 -0.00194 -0.00517 3.13431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000018 0.003297 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.765271e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 13 19 39 5 7 8 11 13 14 6 13 20 11 21 22 9 23 24 10 25 26 12 27 28 12 29 30 31 32 33 34 15 16 17 35 18 36 19 37 19 38 1.2657 1.408 0.9891 1.4991 1.4938 1.4916 1.4872 1.4013 1.4282 1.5477 1.5487 1.1151 1.5457 1.1009 1.1055 1.5422 1.1013 1.1199 1.5418 1.1228 1.1049 1.5444 1.1075 1.107 1.5448 1.1073 1.1074 1.1038 1.1063 1.1099 1.1064 1.4229 1.4238 1.4088 1.0912 1.4068 1.0935 1.4149 1.098 1.4117 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 19 5 5 7 11 11 13 3 3 3 6 6 13 5 5 5 11 11 21 3 3 3 9 9 23 3 3 3 10 10 25 7 7 7 12 12 27 8 8 8 12 12 29 4 4 4 6 6 31 9 9 9 10 10 33 1 1 4 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 2 2 17 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 7 8 8 13 14 14 6 13 20 13 20 20 11 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 4 5 5 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 17 18 18 110.7084 114.515 110.4334 109.968 111.6256 121.4462 126.8351 110.6548 111.6933 111.4499 101.9445 112.7905 107.9235 103.5662 113.1783 109.9174 111.4917 110.0283 108.5826 110.4758 109.1676 110.9298 109.7744 109.5752 106.8451 111.2787 110.4565 109.194 109.103 109.6751 107.0374 111.3273 108.6723 108.9449 109.5531 110.6928 107.5519 110.6406 109.2367 108.7692 110.8499 109.5858 107.6859 103.2925 110.252 110.3181 112.2229 111.498 109.1522 109.7357 109.3798 110.715 109.3265 110.6284 107.0011 126.4453 125.5981 107.9566 121.8219 119.5149 118.6632 120.2009 119.2462 120.5518 121.0008 120.5523 118.441 120.5021 119.1186 120.3792 119.8524 121.0437 119.1032 123.2196 117.0004 119.7798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 39 39 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 13 13 13 14 14 14 11 11 14 14 11 11 13 13 3 3 3 13 13 13 20 20 20 3 3 6 6 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 16 16 4 4 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 6 13 20 6 13 20 9 23 24 9 23 24 10 25 26 10 25 26 6 31 32 6 31 32 1 5 1 5 15 16 15 16 11 21 22 11 21 22 11 21 22 1 4 1 4 1 4 4 31 32 4 31 32 4 31 32 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 2 18 2 18 2 17 2 -0.2548 179.6179 -158.0817 -45.2513 75.556 77.1377 -170.032 -49.2246 174.8545 54.0489 -63.4292 -60.1194 179.075 61.597 -172.1398 66.5196 -50.9307 60.5247 -60.8159 -178.2662 -17.4604 -137.5529 101.8157 165.8203 45.7278 -74.9036 176.1914 -3.8234 -7.3058 172.6794 -172.3975 7.717 11.4137 -168.4718 85.9126 -34.9704 -156.5607 -33.0028 -153.8858 84.5239 -148.4754 90.6415 -30.9488 85.1457 -94.8397 -156.6784 23.3363 -37.6951 142.3195 31.2401 149.9739 -87.2184 153.2562 -88.01 34.7977 -86.2091 32.5248 155.3325 57.5331 -63.2101 179.8823 177.9762 57.233 -59.6746 -64.9796 174.2772 57.3695 -57.4615 -179.7561 62.9587 64.6662 -57.6284 -174.9136 -178.3889 59.3165 -57.9687 -53.7778 66.1506 -176.1781 66.4469 -173.6247 -55.9534 -175.1126 -55.1842 62.4871 53.3079 -66.653 175.7596 174.654 54.6931 -62.8943 -66.6239 173.4152 55.8278 179.9447 -0.44 -0.1689 179.4465 -179.8222 1.0775 0.2887 -178.8116 -0.0891 -179.9971 -179.6994 0.3926 -0.1481 -179.8345 178.9707 -0.7157 -179.8974 0.2333 0.0094 -179.8599 -179.9919 -0.1146 -0.2994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:12,9,10,15,16,17,18,6,7,8,11,14,19,5,13,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:39O1ONNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s1s4s5;s4;s14;s14;s15;s16;s2s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.560123 0.000000 3.029234 8.435582 0.000000 2.386521 5.583518 3.166352 0.000000 2.408644 7.882216 1.462697 2.362216 0.000000 3.541276 7.796893 2.483126 2.336522 1.521194 0.000000 2.814503 8.685395 1.469640 3.898739 2.409000 3.776936 0.000000 4.398242 9.770144 1.469609 4.381317 2.408897 2.955495 2.425094 0.000000 4.176046 9.502687 2.474160 5.082624 3.773150 4.951886 1.529517 2.900596 0.000000 5.407018 10.534585 2.474061 5.473561 3.773024 4.337025 2.900396 1.529491 2.504437 0.000000 3.554930 6.473130 3.099326 1.450952 2.392548 1.515536 4.273754 3.915842 5.330088 5.038170 0.000000 5.326493 10.749251 2.922631 5.968445 4.291496 5.251617 2.521697 2.521930 1.524376 1.524523 5.882337 0.000000 1.223314 6.523749 2.396661 1.411179 1.517004 2.378350 2.805196 3.721697 4.184850 4.867280 2.360916 5.125950 0.000000 3.050229 4.156858 4.440306 1.426661 3.754764 3.696943 4.965945 5.722945 6.031251 6.688265 2.518803 7.079208 2.534891 0.000000 2.904207 3.658541 5.057595 2.449092 4.440151 4.758148 5.197748 6.466613 6.236374 7.360551 3.788447 7.481095 2.972285 1.397877 0.000000 4.432916 3.658522 5.415130 2.448615 4.774805 4.324971 6.127701 6.555050 7.082934 7.467689 2.903637 8.029081 3.782483 1.397962 2.415989 0.000000 4.226477 2.386783 6.399124 3.726465 5.825990 6.046807 6.493168 7.808013 7.422347 8.631991 4.939033 8.719303 4.366860 2.421262 1.394880 2.789794 0.000000 5.392624 2.386694 6.685382 3.726209 6.084969 5.712248 7.259123 7.881492 8.146695 8.723617 4.298038 9.193885 4.954082 2.421362 2.789819 1.394945 2.416087 0.000000 5.309127 1.360940 7.106858 4.222579 6.526778 6.446640 7.416318 8.433073 8.296456 9.245258 5.143416 9.503083 5.188863 2.795919 2.416095 2.416055 1.394999 1.394889 0.000000 2.675133 8.602252 2.138223 3.208060 1.096525 2.169796 2.705856 2.715237 4.136526 4.142769 3.312005 4.533483 2.155719 4.542874 5.077702 5.622685 6.465287 6.901624 7.261220 0.000000 4.510547 8.643737 2.744536 3.294705 2.251331 1.090067 4.174941 2.674186 5.130117 3.962673 2.176181 5.125313 3.369292 4.608984 5.742737 5.066057 7.002309 6.459006 7.307712 2.783041 0.000000 3.845788 7.965145 3.383436 2.765073 2.133940 1.099370 4.534303 3.781320 5.833490 5.250039 2.136039 6.128281 2.799040 3.996469 5.006762 4.583171 6.253813 5.920160 6.640830 2.328403 1.744917 0.000000 2.168567 7.848624 2.144031 3.564022 2.723772 4.096490 1.090470 3.392234 2.068235 3.864307 4.279298 3.403275 2.486050 4.389250 4.385770 5.628802 5.616711 6.633048 6.627968 3.121005 4.698363 4.806851 0.000000 3.030973 9.356357 2.130125 4.489687 2.673980 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85923 0.96815 0.84981 1.29641 1.06065 1.05870 0.41575 0.24465 0.33872 1.13223 0.85950 0.94642 0.88069 1.10066 1.11664 1.26987 0.32842 0.30514 0.47450 1.15937 0.83082 0.82984 0.77844 0.97595 0.91436 1.13618 0.13393 0.03502 0.28824 1.15916 0.83100 0.82067 0.71995 0.98619 1.02174 1.08859 0.12666 0.16700 0.28560 1.17426 0.81395 0.73119 0.59514 0.87986 0.86896 0.89497 0.07523 -0.00524 0.16725 1.17419 0.81412 0.72269 0.63823 0.89384 0.90017 0.90883 0.15162 0.13634 0.18970 1.17424 0.81418 0.73115 0.61119 0.95297 0.80816 0.90737 0.18674 0.04771 0.13478 1.17427 0.81418 0.73299 0.60718 0.82784 0.90788 0.92285 0.07998 0.14320 0.15030 1.17424 0.81420 0.72317 0.61463 0.87956 0.90188 0.90033 0.09322 0.16317 0.16382 1.17424 0.81420 0.72441 0.61098 0.90818 0.87945 0.89333 0.14966 0.09605 0.16479 1.17423 0.81423 0.73512 0.61634 0.90138 0.83955 0.93264 0.10906 0.11224 0.16557 1.17425 0.81426 0.72514 0.59528 0.88939 0.87123 0.91938 0.13667 0.07920 0.20437 1.17446 0.81386 0.78775 0.25619 0.88076 0.85437 0.77909 0.12143 0.08127 0.12937 1.17430 0.81409 0.76286 0.26323 0.82072 0.91933 0.87346 -0.07616 -0.10519 0.07696 1.17430 0.81404 0.75127 0.53707 0.92389 0.89340 0.83275 0.05250 0.13225 0.21151 1.17429 0.81407 0.74854 0.52870 0.91277 0.90605 0.83346 0.04122 0.18839 0.21108 1.17428 0.81407 0.74382 0.54505 0.91896 0.89764 0.84134 0.13417 0.17497 0.20979 1.17429 0.81409 0.74663 0.53877 0.92056 0.88779 0.84327 0.11828 0.12854 0.22180 1.17437 0.81401 0.77820 0.26673 0.78296 0.92643 0.86234 0.01825 -0.05102 0.09969 0.52133 0.21864 0.51848 0.24355 0.51623 0.25166 0.51928 0.21960 0.51963 0.29569 0.52012 0.29918 0.52489 0.26935 0.51695 0.27487 0.51866 0.28318 0.51890 0.28566 0.51669 0.27464 0.52113 0.25251 0.51688 0.23144 0.51878 0.28654 0.52074 0.26327 0.51116 0.18284 0.52101 0.23664 0.51893 0.25815 0.51533 0.23294 0.49372 0.15227 -1.2836 -1.6411 -0.5003 2.1427 -108.6108 -101.8229 -118.1760 10.1269 3.5938 0.5389 0.9258 7.7137 -8.6394 10.1269 3.5938 0.5389 4.9917 1.3343 -0.1319 45.1090 53.7532 31.9617 4.6152 -10.4209 -1.8180 17.2040 -7404.1466 -1082.0726 -612.8015 352.3103 161.8085 73.2908 7.3532 -12.5406 -18.7315 -1194.2729 -1353.9555 -289.5406 70.2465 -5.6978 -11.5539 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 0 240.17269999999985 AuxInfo=1/0/N:12,9,10,15,16,17,18,6,7,8,11,14,19,5,13,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:39O1ONNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s1s4s5;s4;s14;s14;s15;s16;s2s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.647992 0.000000 3.289403 8.580243 0.000000 2.381830 5.676882 3.233610 0.000000 2.506498 8.011890 1.499123 2.387544 0.000000 3.606168 7.914556 2.505950 2.378639 1.547750 0.000000 3.122788 8.607814 1.493850 3.834759 2.517421 3.833924 0.000000 4.565186 10.020679 1.491564 4.550723 2.456302 3.119806 2.445030 0.000000 4.576910 9.416060 2.494350 5.035138 3.863177 4.953196 1.542202 2.915451 0.000000 5.697195 10.767095 2.504233 5.622861 3.829387 4.411459 2.934338 1.541833 2.526465 0.000000 3.613050 6.541970 3.142339 1.487175 2.430443 1.545697 4.214005 4.148061 5.227391 5.178698 0.000000 5.647286 10.794829 2.960570 6.024416 4.390030 5.336233 2.548747 2.538301 1.544416 1.544825 5.928029 0.000000 1.265712 6.641963 2.522338 1.401338 1.548695 2.405446 2.899660 3.834887 4.324391 5.026276 2.389883 5.271875 0.000000 3.015221 4.249559 4.499686 1.428245 3.781329 3.741368 4.842061 5.889555 5.925348 6.840215 2.543186 7.095077 2.530500 0.000000 2.898568 3.760119 5.261361 2.491532 4.529180 4.827142 5.262150 6.705659 6.392329 7.666357 3.852382 7.691150 3.028776 1.422918 0.000000 4.417921 3.700375 5.375953 2.463876 4.793866 4.387892 5.855082 6.688465 6.741002 7.504119 2.910577 7.870772 3.786299 1.423789 2.448548 0.000000 4.239088 2.483434 6.586287 3.772516 5.920370 6.121760 6.514646 8.047995 7.522386 8.928754 4.994952 8.892762 4.433054 2.454834 1.408807 2.814710 0.000000 5.394951 2.404205 6.680486 3.758974 6.127164 5.784233 7.004427 8.035366 7.823278 8.791872 4.315066 9.050506 4.983975 2.463606 2.831184 1.406757 2.445225 0.000000 5.325307 1.408008 7.206301 4.270741 6.605348 6.528675 7.293741 8.640882 8.175731 9.438887 5.186530 9.516434 5.247208 2.842784 2.451601 2.439043 1.414939 1.411703 0.000000 2.714138 8.763654 2.171049 3.246853 1.115106 2.230716 2.933477 2.651297 4.331026 4.144731 3.381467 4.663965 2.169067 4.586004 5.141291 5.700643 6.549304 6.997959 7.363894 0.000000 4.565077 8.740208 2.639054 3.322701 2.224563 1.100862 4.118256 2.784589 4.977242 3.914064 2.201793 5.084984 3.372053 4.642277 5.811281 5.103946 7.073039 6.506902 7.375327 2.815469 0.000000 3.898347 8.149340 3.426541 2.847903 2.187085 1.105470 4.678797 3.889157 5.910279 5.291114 2.186702 6.241724 2.848655 4.095096 5.077640 4.760014 6.347008 6.097689 6.785884 2.420021 1.791533 0.000000 2.496075 7.628488 2.127120 3.316754 2.722926 3.998435 1.101257 3.399369 2.177229 3.934933 4.025047 3.500933 2.473746 4.080922 4.335865 5.144279 5.524652 6.182057 6.347532 3.277580 4.497544 4.814662 0.000000 3.167431 9.240367 2.163591 4.440863 2.829885 4.312496 1.119936 2.727669 2.188606 3.351376 4.926768 2.836395 3.250062 5.473301 5.716625 6.625256 6.998590 7.759789 7.925714 2.809755 4.650538 4.973902 1.783768 0.000000 4.630953 10.608420 2.157754 5.091846 2.774473 3.675775 2.714638 1.122750 3.321636 2.184234 4.872307 2.815003 4.129674 6.446918 7.105727 7.396191 8.485466 8.731136 9.217687 2.504309 3.489073 4.220640 3.714265 2.514220 0.000000 5.038774 10.187884 2.128181 4.625319 2.621126 2.716695 3.403230 1.104883 3.923715 2.178333 3.906456 3.496124 4.123365 6.010173 6.978299 6.677951 8.317268 8.068650 8.802172 2.822732 2.072710 3.380760 4.233953 3.726150 1.791162 0.000000 4.888806 8.942798 2.754819 4.880896 4.125211 4.959439 2.167649 3.335272 1.107536 2.815756 4.959928 2.181008 4.472916 5.644087 6.232351 6.256626 7.266108 7.290224 7.748284 4.822038 4.927373 6.005984 2.479488 3.095110 4.017833 4.165959 0.000000 4.896577 9.633463 3.444117 5.690019 4.675591 5.889551 2.170796 3.911957 1.106998 3.496502 6.090124 2.195202 4.906914 6.429003 6.683373 7.301487 7.724579 8.267434 8.461163 5.050776 6.012050 6.805297 2.499277 2.490418 4.126901 4.963985 1.786491 0.000000 6.614857 11.822393 3.453050 6.567343 4.622426 5.088856 3.928792 2.174498 3.497643 1.107327 6.015049 2.197807 5.944721 7.837131 8.688417 8.486412 9.974897 9.801112 10.483542 4.767355 4.451431 5.856091 4.974321 4.156182 2.490469 2.501530 3.842113 4.355386 0.000000 6.001830 10.424606 2.767100 5.516843 4.094748 4.392232 3.355578 2.168456 2.817775 1.107358 4.908941 2.181656 5.189438 6.645437 7.595980 7.113689 8.783362 8.372471 9.135526 4.649260 3.790679 5.367926 4.177653 4.044841 3.094124 2.485575 2.654988 3.841105 1.788142 0.000000 4.373746 6.339688 4.213435 2.136964 3.373639 2.213194 5.311538 5.109771 6.323709 6.154786 1.103834 6.991728 3.232968 2.762320 4.101848 2.751124 5.070362 4.061190 5.059609 4.187380 2.760617 2.411876 5.085593 5.989255 5.810341 4.715071 6.013741 7.185925 6.925481 5.829581 0.000000 4.193421 6.680273 3.096223 2.139691 2.920353 2.206018 4.120526 4.068556 4.836943 4.798231 1.106333 5.536183 3.004732 2.957764 4.303497 3.037356 5.338406 4.387759 5.379048 3.989055 2.433225 3.083684 3.966694 5.015553 4.974305 3.878666 4.365275 5.732230 5.674439 4.323123 1.801035 0.000000 5.767902 11.389857 3.401984 6.509851 4.652902 5.757339 2.839416 2.830396 2.180493 2.180161 6.523168 1.109852 5.561085 7.624628 8.100912 8.535926 9.344055 9.724938 10.093920 4.668513 5.574357 6.540736 3.837742 2.672273 2.648236 3.830653 3.093704 2.497660 2.496749 3.093511 7.590419 6.285572 0.000000 6.634219 11.421088 3.951126 6.905971 5.421003 6.268081 3.512104 3.503575 2.195038 2.194298 6.755591 1.106406 6.254973 7.899312 8.509552 8.570483 9.641842 9.697811 10.192871 5.753651 5.930544 7.216019 4.346296 3.854125 3.835828 4.344335 2.504098 2.562794 2.567027 2.502781 7.800333 6.231703 1.781569 0.000000 2.162924 4.654676 5.035496 2.721738 4.263907 4.860276 4.863653 6.449883 6.099059 7.469788 4.198380 7.385223 2.717254 2.175480 1.091237 3.436644 2.176798 3.922396 3.442687 4.688401 5.889704 5.063495 3.940790 5.125723 6.690522 6.823975 6.123952 6.301895 8.468296 7.555184 4.605139 4.739653 7.656858 8.259236 0.000000 4.957175 4.557434 5.265351 2.700217 4.772867 4.081069 5.961259 6.438261 6.744470 7.188243 2.543370 7.727786 4.088367 2.192244 3.447319 1.093549 3.907964 2.154092 3.419984 5.745416 4.606336 4.509898 5.410575 6.811478 7.248312 6.289882 6.177574 7.429801 8.114029 6.685395 2.217871 2.467301 8.469164 8.382249 4.351185 0.000000 4.646829 2.751289 7.296253 4.655143 6.631376 6.986803 7.058661 8.762132 8.070300 9.645637 5.969303 9.483729 5.094936 3.444057 2.166992 3.912697 1.098011 3.443269 2.186110 7.151947 7.975403 7.168783 6.026633 7.426360 9.106341 9.108270 7.895110 8.144931 10.695196 9.575997 6.087144 6.346250 9.854373 10.234756 2.497899 5.005958 0.000000 6.438542 2.600166 7.457459 4.644247 6.968219 6.468685 7.856018 8.753599 8.571098 9.431071 4.950226 9.754735 5.939333 3.459369 3.924848 2.182260 3.431101 1.093771 2.165935 7.882034 7.081342 6.786741 7.076919 8.674826 9.521984 8.715269 7.941605 9.048312 10.418136 8.909469 4.560256 4.894909 10.498287 10.337290 5.016060 2.491760 4.340455 0.000000 6.773090 0.989129 8.983140 6.135280 8.395786 8.441533 8.882530 10.449649 9.719795 11.218236 7.149624 11.144332 6.947068 4.719875 3.944838 4.420896 2.546110 3.243358 1.986408 9.073028 9.325293 8.648346 7.857515 9.429725 10.961836 10.686881 9.320095 9.843574 12.285426 10.948910 7.017265 7.347304 11.672723 11.786693 4.671157 5.364391 2.392363 3.571163 0.000000 0.8774986 0.1671858 0.1608902 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= 220 220 220 221 221 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10485 LenP2D= 33722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.038366446803 -842.046120938372 -0.007754491569 -842.287107623799 -0.240986685427 -842.321120551433 -0.034012927634 -842.419114083306 -0.097993531873 -842.421561779939 -0.002447696634 -842.422004010359 -0.000442230420 -842.422091894208 -0.000087883849 -842.422096533376 -0.000004639168 -842.422345423193 -0.000248889817 -842.422345963914 -0.000000540721 -842.422345897149 0.000000066765 -842.422346079276 -0.000000182127 -842.422346089966 -0.000000010690 -842.422346091061 -0.000000001096 -842.422346091146 -0.000000000085 -842.422346091217 -0.000000000070 -842.422346091 17 8.395623212895e+02 -4.861132606897e+03 1.730378088490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05020361e-01 -6.45646080e-01 -1.96835078e-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 8 8 7 7 6 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 0.019648180 0.048216948 0.029210308 0.030849970 -0.004866657 -0.014574227 0.000673761 -0.000873276 -0.006098431 0.007594146 0.016347586 0.012686621 -0.000116465 -0.013194697 -0.004318039 0.001070977 -0.010767852 0.009969068 -0.005736554 0.019176560 -0.018924323 -0.007304319 0.002468567 -0.014851188 -0.007579330 -0.001583863 -0.001476192 -0.003459540 0.001540534 -0.000958091 0.001837384 -0.009267833 -0.008776112 -0.003466180 0.003164891 -0.003491084 0.002520453 -0.045015935 -0.021448764 -0.026840350 -0.004272897 0.006318817 0.007988927 0.018157898 0.007369176 0.006105796 -0.006800780 -0.007252677 -0.007908561 -0.000197996 0.003175097 0.005039277 -0.007873662 -0.006455079 -0.012249049 -0.002636125 0.003625257 -0.006314756 0.002830950 0.011520166 -0.006745801 0.000770749 -0.004326609 0.001613358 -0.002393939 0.004720426 0.008604558 -0.005509018 0.006936668 -0.005368490 0.000342463 0.012217030 -0.008025989 -0.000550326 0.012818644 0.007068656 -0.006614355 0.001597558 0.004836283 -0.000734788 -0.004487038 0.000506737 0.006602753 0.003533254 -0.005579317 -0.005619420 -0.000161752 0.004674877 -0.000890427 -0.004664070 0.006650567 -0.003419043 -0.003043890 -0.000950959 -0.002668339 -0.008557595 -0.005058504 0.000474373 0.006527786 -0.005173115 0.003167672 -0.004965275 -0.010345925 -0.001777710 0.002936430 -0.004290452 -0.004135456 -0.001130298 0.002652707 0.006781544 0.002876758 0.004679721 -0.001271224 -0.002529654 0.007897320 0.012892131 0.004451324 0.048216948 0.010597746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.444147958555 -842.444255359176 -0.000107400622 -842.444253523305 0.000001835872 -842.444170627201 0.000082896103 -842.444169827044 0.000000800157 -842.444171115848 -0.000001288804 -842.444171269891 -0.000000154043 -842.444171307167 -0.000000037276 -842.444171308218 -0.000000001051 -842.444171308266 -0.000000000048 -842.444171308309 -0.000000000043 -842.444171308 11 8.382577814908e+02 -4.817316757795e+03 1.709277390159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791478 -18.738229 -14.046688 -13.991366 -9.998420 -9.965724 -9.948933 -9.943810 -9.938042 -9.916950 -9.911289 -9.911014 -9.909568 -9.906373 -9.906046 -9.902628 -9.890193 -9.887946 -9.884909 -0.968301 -0.951598 -0.878816 -0.839452 -0.778097 -0.733920 -0.704293 -0.683274 -0.675433 -0.664084 -0.646944 -0.582795 -0.579063 -0.558443 -0.553607 -0.533404 -0.504676 -0.492815 -0.489882 -0.464628 -0.453285 -0.426910 -0.421731 -0.413867 -0.399254 -0.398331 -0.389529 -0.380474 -0.373320 -0.369726 -0.365642 -0.364128 -0.354824 -0.353330 -0.350671 -0.335537 -0.326139 -0.323190 -0.321053 -0.309759 -0.298688 -0.297751 -0.296422 -0.278448 -0.270187 -0.267555 -0.239533 -0.229703 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0.962219 0.975662 0.982848 0.989733 1.003642 1.022526 1.037690 1.054070 1.056079 1.065707 1.090450 1.103276 1.111312 1.123171 1.136103 1.148955 1.161783 1.173339 1.186006 1.199849 1.225791 1.247115 1.278473 1.288511 1.314838 1.377332 1.389920 1.398771 1.467357 1.480652 1.540845 1.630695 1.729178 1.777950 22.288492 22.452999 22.519037 22.538976 22.553176 22.573680 22.593262 22.608119 22.626010 22.634112 22.665262 22.677336 22.683388 22.707520 22.773770 31.534433 31.563552 41.520247 41.592317 29.117019 29.116811 22.044888 22.049215 15.955796 15.957183 15.956709 15.957950 15.957327 15.958025 15.954627 15.956051 15.954657 15.957966 15.954473 15.954405 15.957724 15.958444 15.957608 2.582461 2.391875 2.087892 1.704933 1.545789 1.485237 1.522925 1.603978 1.449471 1.745787 1.658382 1.524651 1.584228 1.463830 1.506269 1.522761 1.494542 1.566893 1.200621 1.142944 1.413395 1.236534 1.363460 1.305598 1.234729 1.120300 1.201715 1.319735 1.232963 1.364502 1.169038 1.293032 1.479344 1.838780 1.365143 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2.363453 2.479777 2.926229 2.637856 2.847210 2.834358 2.689841 2.929993 2.799935 2.916094 2.929546 2.819211 2.996364 2.959768 2.964181 2.720805 2.935713 2.986544 2.871661 2.888283 2.851966 2.765470 2.803208 2.679445 2.628220 2.731562 2.722426 2.830255 2.847881 2.809452 2.669034 2.896667 2.783637 2.656021 2.694006 2.731411 2.799343 2.835922 2.891146 2.850934 3.105720 2.910656 3.950607 4.177009 5.059482 5.183573 57.408494 57.408216 57.410923 57.410058 57.409298 57.408100 57.413429 57.395072 57.394056 57.400112 57.378412 57.373116 57.385163 57.397820 57.382544 80.072275 80.071086 105.845411 105.841665 8.382577814908D+02 PT3893.500S Wed Aug 9 20:17:35 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 O O N N C 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 -0.224493 -0.414059 -0.082171 -0.206571 -0.195574 -0.529735 -0.368494 -0.360669 -0.428214 -0.415290 -0.400369 -0.409180 0.121449 0.476415 -0.322967 -0.358565 -0.454099 -0.394021 0.328040 0.260033 0.237975 0.232116 0.261120 0.184685 0.180708 0.205765 0.208175 0.198161 0.195438 0.208674 0.226362 0.251675 0.194685 0.215995 0.305997 0.242350 0.222926 0.251723 0.354006 0.00000 -9.96572 -9.94893 -9.94381 -9.93804 -9.91695 -9.91129 -9.91101 -9.90957 -9.90637 -9.90605 -9.90263 -9.89019 -9.88795 -9.88491 -0.96830 -0.95160 -0.87882 -0.83945 -0.77810 -0.73392 -0.70429 -0.68327 -0.67543 -0.66408 -0.64694 -0.58279 -0.57906 -0.55844 -0.55361 -0.53340 -0.50468 -0.49282 -0.48988 -0.46463 -0.45329 -0.42691 -0.42173 -0.41387 -0.39925 -0.39833 -0.38953 -0.38047 -0.37332 -0.36973 -0.36564 -0.36413 -0.35482 -0.35333 -0.35067 -0.33554 -0.32614 -0.32319 -0.32105 -0.30976 -0.29869 -0.29775 -0.29642 -0.27845 -0.27019 -0.26756 -0.23953 -0.22970 -0.20158 -0.17896 -0.16762 -0.05006 -0.04038 -0.00072 0.03291 0.07110 0.07554 0.08404 0.09426 0.10143 0.10305 0.10840 0.10975 0.11586 0.12562 0.12798 0.13104 0.13717 0.14116 0.14913 0.15521 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5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13250 0.85917 0.97058 0.86952 1.29787 1.03713 1.04659 0.42845 0.28221 0.32842 1.13231 0.85944 0.94846 0.89935 1.06380 1.16678 1.22295 0.32496 0.37497 0.44254 1.15946 0.83079 0.83181 0.79226 0.93756 0.91358 1.13961 0.11109 0.05856 0.33173 1.15920 0.83098 0.82242 0.72730 0.98875 1.02156 1.07052 0.13150 0.19566 0.26452 1.17436 0.81399 0.72909 0.61890 0.86183 0.85317 0.88179 0.06250 0.01577 0.14581 1.17427 0.81413 0.72331 0.65149 0.88117 0.88784 0.90170 0.14643 0.12778 0.18670 1.17433 0.81420 0.73115 0.63780 0.94633 0.77733 0.90749 0.18845 0.04416 0.14414 1.17434 0.81417 0.73167 0.62744 0.80375 0.91344 0.90833 0.06429 0.16207 0.15572 1.17429 0.81423 0.72330 0.62479 0.86622 0.90552 0.88888 0.07785 0.17079 0.15220 1.17429 0.81422 0.72389 0.62500 0.90361 0.86984 0.88571 0.15001 0.09661 0.15366 1.17432 0.81423 0.73468 0.64005 0.89631 0.82052 0.91755 0.12729 0.11154 0.15648 1.17430 0.81428 0.72417 0.61361 0.87693 0.85941 0.91802 0.12730 0.08136 0.21196 1.17454 0.81391 0.78529 0.29921 0.87348 0.82066 0.78488 0.11714 0.09945 0.13015 1.17434 0.81413 0.76032 0.30683 0.81080 0.88456 0.89196 -0.06120 0.01320 -0.03187 1.17435 0.81407 0.75193 0.55394 0.90268 0.84288 0.87659 0.05415 0.14981 0.19454 1.17434 0.81409 0.74850 0.54638 0.90324 0.86696 0.85753 0.04693 0.21554 0.17070 1.17433 0.81412 0.74362 0.55004 0.90377 0.86916 0.86094 0.11955 0.21016 0.14595 1.17433 0.81410 0.74749 0.55315 0.90581 0.85107 0.87454 0.11125 0.15160 0.18728 1.17446 0.81405 0.77487 0.31826 0.76149 0.87729 0.89076 0.01718 0.04515 0.03658 0.51211 0.24668 0.51349 0.25719 0.51278 0.25751 0.51803 0.23803 0.51055 0.30806 0.51009 0.31459 0.52004 0.27826 0.51220 0.28545 0.51358 0.29104 0.51384 0.29347 0.51223 0.28488 0.51538 0.24817 0.51225 0.23937 0.51305 0.29562 0.51563 0.27030 0.50496 0.18860 0.51839 0.23608 0.51313 0.26661 0.51150 0.23857 0.48508 0.16126 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 O O N N C 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 -0.252423 -0.435558 -0.106446 -0.212408 -0.157210 -0.494823 -0.365366 -0.355233 -0.398063 -0.396844 -0.392961 -0.401332 0.101303 0.436914 -0.314938 -0.344211 -0.391635 -0.370633 0.289908 0.241202 0.229323 0.229710 0.243944 0.181388 0.175325 0.201694 0.202354 0.195383 0.192691 0.202894 0.236449 0.248380 0.191339 0.214070 0.306442 0.245529 0.220263 0.249927 0.353651 0.00000 -4.77941534e-01 -6.79087025e-01 -2.99834084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2148 -1.7261 -0.7621 2.2441 -105.3767 -104.4472 -118.6257 9.3319 5.4782 1.0266 4.1065 5.0360 -9.1425 9.3319 5.4782 1.0266 27.4547 -0.7394 -14.0224 35.9156 57.9851 43.2356 10.0607 -12.6317 -0.3751 24.0526 -7244.9868 -1047.1062 -754.1231 300.3788 217.9786 -15.1231 25.1444 -43.6532 12.0474 -1240.8733 -1384.7948 -301.2625 100.8104 0.2225 -40.8027 0 -842.4441713 9.275E-9 1.582E-5 3.0530646,3.7441311,-6.7971957,6.9380714,4.0728727,0.7632834 C01 [X(C15H20N2O2)] -0.4779415 -0.679087 -0.2998341 @ -0.000048143 0.000034502 0.000022783 0.000021914 0.000006697 -0.000000122 0.000033635 -0.000014520 -0.000007950 -0.000034057 0.000014726 0.000011694 -0.000011043 0.000028944 -0.000007780 0.000006383 0.000010517 0.000012667 -0.000011017 0.000028681 0.000002738 -0.000013044 -0.000001365 0.000002274 0.000026851 0.000028551 0.000012746 0.000007076 -0.000001587 -0.000009314 -0.000010774 0.000028061 -0.000038891 -0.000019394 -0.000011412 -0.000012149 0.000021556 -0.000083758 -0.000016336 0.000019381 -0.000002513 -0.000018066 0.000019624 0.000003145 0.000021592 -0.000026962 -0.000001351 0.000009387 0.000017022 0.000009167 0.000008239 0.000007639 0.000002003 0.000004858 -0.000020308 -0.000019130 -0.000000838 0.000010055 -0.000006009 0.000002479 -0.000009823 0.000006008 -0.000006924 -0.000010375 -0.000024695 -0.000007446 -0.000000941 -0.000004867 0.000003103 -0.000008068 -0.000004021 -0.000002080 -0.000007439 0.000000339 0.000001464 0.000001082 -0.000002147 -0.000006880 -0.000001177 -0.000001423 0.000002733 0.000002296 0.000001836 -0.000000120 0.000005077 0.000004247 0.000000410 0.000000730 0.000004879 -0.000003395 0.000013132 -0.000009553 0.000002834 0.000017657 -0.000008798 0.000001473 0.000002955 0.000004500 0.000003507 -0.000002976 0.000010667 -0.000000361 0.000010124 -0.000003969 -0.000007555 -0.000010992 -0.000013384 0.000003573 -0.000001805 -0.000006463 0.000007898 0.000005716 0.000001734 0.000001907 -0.000001568 -0.000008238 0.000005848 240.17269999999985 AuxInfo=1/0/N:12,9,10,15,16,17,18,6,7,8,11,14,19,5,13,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:39O1ONNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s1s4s5;s4;s14;s14;s15;s16;s2s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000110772 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:12,9,10,15,16,17,18,6,7,8,11,14,19,5,13,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:39O1ONNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s1s4s5;s4;s14;s14;s15;s16;s2s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5353.inp" -scrdir="/scratch/" chk=000110772-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 000110772 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 16 16 14 14 12 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 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 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 2 2 0 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 (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| 0.000128 0.000039 0.036939 0.013340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.607411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.3374129775 230 536 230 70 70 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 39 39 39 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 0 240.17269999999985 AuxInfo=1/0/N:12,9,10,15,16,17,18,6,7,8,11,14,19,5,13,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:39O1ONNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s1s4s5;s4;s14;s14;s15;s16;s2s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.647992 0.000000 3.289403 8.580243 0.000000 2.381830 5.676882 3.233610 0.000000 2.506498 8.011890 1.499123 2.387544 0.000000 3.606168 7.914556 2.505951 2.378639 1.547750 0.000000 3.122789 8.607814 1.493849 3.834759 2.517421 3.833924 0.000000 4.565186 10.020679 1.491564 4.550722 2.456302 3.119806 2.445029 0.000000 4.576911 9.416060 2.494350 5.035137 3.863177 4.953196 1.542202 2.915451 0.000000 5.697195 10.767095 2.504233 5.622860 3.829387 4.411459 2.934338 1.541832 2.526466 0.000000 3.613051 6.541970 3.142340 1.487175 2.430443 1.545697 4.214005 4.148061 5.227391 5.178698 0.000000 5.647287 10.794830 2.960570 6.024416 4.390030 5.336234 2.548747 2.538301 1.544416 1.544826 5.928029 0.000000 1.265712 6.641963 2.522338 1.401338 1.548695 2.405447 2.899660 3.834886 4.324390 5.026275 2.389883 5.271875 0.000000 3.015221 4.249559 4.499687 1.428246 3.781330 3.741369 4.842062 5.889556 5.925348 6.840215 2.543187 7.095077 2.530500 0.000000 2.898568 3.760119 5.261362 2.491533 4.529181 4.827143 5.262151 6.705659 6.392329 7.666357 3.852382 7.691150 3.028777 1.422918 0.000000 4.417921 3.700374 5.375954 2.463876 4.793866 4.387892 5.855083 6.688465 6.741002 7.504120 2.910577 7.870773 3.786299 1.423789 2.448548 0.000000 4.239088 2.483434 6.586287 3.772517 5.920370 6.121760 6.514647 8.047995 7.522386 8.928754 4.994952 8.892762 4.433054 2.454833 1.408807 2.814709 0.000000 5.394951 2.404206 6.680486 3.758974 6.127164 5.784232 7.004427 8.035365 7.823277 8.791872 4.315065 9.050506 4.983975 2.463605 2.831184 1.406757 2.445224 0.000000 5.325307 1.408008 7.206302 4.270742 6.605348 6.528675 7.293742 8.640883 8.175731 9.438887 5.186531 9.516434 5.247208 2.842784 2.451601 2.439043 1.414939 1.411703 0.000000 2.714138 8.763655 2.171050 3.246853 1.115106 2.230717 2.933477 2.651297 4.331026 4.144731 3.381468 4.663965 2.169067 4.586005 5.141292 5.700643 6.549305 6.997958 7.363895 0.000000 4.565077 8.740208 2.639054 3.322700 2.224563 1.100861 4.118255 2.784589 4.977242 3.914063 2.201793 5.084984 3.372052 4.642277 5.811281 5.103946 7.073039 6.506901 7.375327 2.815469 0.000000 3.898347 8.149340 3.426541 2.847903 2.187085 1.105471 4.678796 3.889157 5.910280 5.291114 2.186702 6.241724 2.848655 4.095096 5.077641 4.760015 6.347008 6.097689 6.785885 2.420022 1.791533 0.000000 2.496076 7.628488 2.127120 3.316754 2.722926 3.998435 1.101257 3.399369 2.177228 3.934933 4.025047 3.500933 2.473745 4.080922 4.335865 5.144280 5.524652 6.182057 6.347533 3.277580 4.497544 4.814662 0.000000 3.167432 9.240367 2.163591 4.440863 2.829885 4.312496 1.119936 2.727670 2.188606 3.351377 4.926768 2.836395 3.250061 5.473301 5.716625 6.625257 6.998590 7.759788 7.925714 2.809756 4.650538 4.973902 1.783768 0.000000 4.630953 10.608420 2.157753 5.091845 2.774473 3.675775 2.714637 1.122750 3.321636 2.184234 4.872307 2.815003 4.129673 6.446918 7.105727 7.396191 8.485466 8.731135 9.217687 2.504309 3.489073 4.220639 3.714265 2.514220 0.000000 5.038774 10.187884 2.128181 4.625319 2.621126 2.716695 3.403230 1.104883 3.923715 2.178332 3.906456 3.496124 4.123364 6.010173 6.978299 6.677952 8.317268 8.068649 8.802172 2.822732 2.072710 3.380760 4.233952 3.726150 1.791162 0.000000 4.888806 8.942799 2.754819 4.880896 4.125211 4.959438 2.167649 3.335272 1.107536 2.815756 4.959928 2.181008 4.472915 5.644087 6.232351 6.256627 7.266108 7.290224 7.748284 4.822038 4.927372 6.005984 2.479488 3.095110 4.017833 4.165959 0.000000 4.896578 9.633464 3.444117 5.690019 4.675592 5.889551 2.170796 3.911958 1.106998 3.496502 6.090124 2.195202 4.906914 6.429003 6.683373 7.301488 7.724580 8.267434 8.461164 5.050776 6.012050 6.805298 2.499277 2.490417 4.126901 4.963985 1.786492 0.000000 6.614857 11.822393 3.453050 6.567342 4.622426 5.088856 3.928791 2.174498 3.497643 1.107326 6.015049 2.197806 5.944721 7.837132 8.688417 8.486413 9.974897 9.801112 10.483543 4.767355 4.451431 5.856092 4.974321 4.156182 2.490470 2.501530 3.842112 4.355385 0.000000 6.001830 10.424605 2.767099 5.516842 4.094748 4.392231 3.355577 2.168456 2.817775 1.107358 4.908941 2.181656 5.189437 6.645437 7.595980 7.113689 8.783361 8.372471 9.135526 4.649260 3.790678 5.367926 4.177653 4.044841 3.094123 2.485575 2.654988 3.841105 1.788142 0.000000 4.373747 6.339688 4.213436 2.136965 3.373640 2.213194 5.311539 5.109771 6.323710 6.154786 1.103835 6.991729 3.232969 2.762321 4.101848 2.751124 5.070362 4.061190 5.059609 4.187380 2.760617 2.411876 5.085594 5.989255 5.810341 4.715071 6.013741 7.185926 6.925482 5.829581 0.000000 4.193421 6.680273 3.096223 2.139690 2.920352 2.206018 4.120525 4.068556 4.836943 4.798231 1.106333 5.536183 3.004732 2.957765 4.303497 3.037357 5.338406 4.387759 5.379048 3.989055 2.433225 3.083685 3.966693 5.015553 4.974304 3.878666 4.365274 5.732229 5.674439 4.323122 1.801036 0.000000 5.767902 11.389857 3.401983 6.509850 4.652901 5.757339 2.839415 2.830395 2.180493 2.180162 6.523167 1.109852 5.561084 7.624628 8.100911 8.535926 9.344054 9.724938 10.093919 4.668513 5.574356 6.540736 3.837741 2.672272 2.648236 3.830653 3.093703 2.497659 2.496749 3.093510 7.590419 6.285571 0.000000 6.634220 11.421089 3.951126 6.905971 5.421003 6.268081 3.512104 3.503575 2.195039 2.194299 6.755591 1.106406 6.254973 7.899312 8.509553 8.570483 9.641842 9.697811 10.192872 5.753652 5.930545 7.216020 4.346296 3.854125 3.835828 4.344336 2.504099 2.562794 2.567027 2.502781 7.800334 6.231703 1.781568 0.000000 2.162924 4.654675 5.035496 2.721738 4.263907 4.860276 4.863654 6.449883 6.099058 7.469788 4.198379 7.385224 2.717254 2.175480 1.091237 3.436643 2.176798 3.922395 3.442688 4.688401 5.889703 5.063495 3.940791 5.125723 6.690521 6.823974 6.123951 6.301896 8.468296 7.555183 4.605139 4.739653 7.656857 8.259236 0.000000 4.957175 4.557434 5.265350 2.700217 4.772866 4.081069 5.961259 6.438261 6.744470 7.188242 2.543369 7.727786 4.088367 2.192244 3.447319 1.093550 3.907963 2.154092 3.419985 5.745416 4.606335 4.509898 5.410575 6.811477 7.248312 6.289882 6.177574 7.429801 8.114029 6.685394 2.217871 2.467300 8.469163 8.382249 4.351185 0.000000 4.646829 2.751289 7.296254 4.655143 6.631376 6.986804 7.058662 8.762132 8.070300 9.645637 5.969303 9.483730 5.094936 3.444056 2.166991 3.912697 1.098011 3.443269 2.186109 7.151948 7.975402 7.168784 6.026633 7.426361 9.106341 9.108270 7.895111 8.144931 10.695196 9.575997 6.087144 6.346250 9.854373 10.234757 2.497900 5.005958 0.000000 6.438542 2.600166 7.457458 4.644247 6.968219 6.468684 7.856018 8.753599 8.571097 9.431070 4.950226 9.754735 5.939332 3.459368 3.924847 2.182259 3.431100 1.093771 2.165934 7.882034 7.081341 6.786740 7.076919 8.674825 9.521983 8.715268 7.941605 9.048312 10.418136 8.909468 4.560255 4.894908 10.498286 10.337290 5.016059 2.491760 4.340455 0.000000 6.773090 0.989129 8.983140 6.135280 8.395786 8.441533 8.882531 10.449649 9.719794 11.218237 7.149624 11.144332 6.947068 4.719874 3.944837 4.420895 2.546110 3.243358 1.986408 9.073028 9.325293 8.648346 7.857515 9.429725 10.961836 10.686881 9.320095 9.843574 12.285426 10.948910 7.017265 7.347304 11.672722 11.786694 4.671157 5.364391 2.392363 3.571163 0.000000 C15H20N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:12,9,10,15,16,17,18,6,7,8,11,14,19,5,13,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:39O1ONNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s1s4s5;s4;s14;s14;s15;s16;s2s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8774986 0.1671857 0.1608902 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= 11935 NPrTT= 60490 LenC2= 10485 LenP2D= 33722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 220 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.080033182736 -842.034047725854 0.045985456882 -842.298050890332 -0.264003164479 -842.343347532098 -0.045296641766 -842.439163997379 -0.095816465280 -842.443555189012 -0.004391191634 -842.444121241196 -0.000566052184 -842.444234932514 -0.000113691318 -842.444241244524 -0.000006312009 -842.444210868526 0.000030375998 -842.444211177867 -0.000000309341 -842.444211288405 -0.000000110538 -842.444211493528 -0.000000205122 -842.444211514128 -0.000000020600 -842.444211514648 -0.000000000521 -842.444211514682 -0.000000000034 -842.444211514702 -0.000000000020 -842.444211515 17 8.382575528548e+02 -4.817316392472e+03 1.709277215125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037457. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.16D+02 1.48D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 9.86D+01 2.52D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.18D-01 5.24D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.11D-04 1.28D-03. 69 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.02D-08 1.52D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.98D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 9.14D-16 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.828 17.315 152.214 15.926 -18.306 146.804 395.180 35.589 269.540 58.068 -69.493 300.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3036.300S Wed Aug 9 20:30:25 2017 -18.79148 -18.73823 -14.04669 -13.99138 -9.99842 -9.96573 -9.94895 -9.94381 -9.93804 -9.91695 -9.91129 -9.91102 -9.90957 -9.90637 -9.90605 -9.90264 -9.89019 -9.88794 -9.88490 -0.96830 -0.95160 -0.87882 -0.83945 -0.77810 -0.73392 -0.70429 -0.68328 -0.67543 -0.66408 -0.64694 -0.58280 -0.57906 -0.55844 -0.55361 -0.53340 -0.50468 -0.49282 -0.48988 -0.46463 -0.45329 -0.42691 -0.42173 -0.41387 -0.39926 -0.39833 -0.38953 -0.38048 -0.37332 -0.36973 -0.36565 -0.36413 -0.35483 -0.35333 -0.35067 -0.33554 -0.32614 -0.32319 -0.32105 -0.30976 -0.29869 -0.29775 -0.29642 -0.27845 -0.27019 -0.26755 -0.23953 -0.22970 -0.20157 -0.17897 -0.16763 -0.05006 -0.04038 -0.00072 0.03291 0.07110 0.07554 0.08404 0.09426 0.10143 0.10304 0.10840 0.10975 0.11586 0.12561 0.12798 0.13104 0.13717 0.14116 0.14912 0.15520 0.15862 0.16070 0.16564 0.16794 0.18541 0.18822 0.19068 0.19594 0.20105 0.20396 0.20575 0.20651 0.21094 0.21439 0.22652 0.23038 0.24389 0.24979 0.25907 0.25982 0.27680 0.28133 0.28560 0.29127 0.29901 0.30023 0.30945 0.31651 0.32084 0.32473 0.32895 0.33873 0.35077 0.35645 0.35737 0.35971 0.36478 0.37097 0.37692 0.38183 0.38740 0.39062 0.40448 0.40652 0.41498 0.41979 0.42919 0.43287 0.44274 0.44762 0.45955 0.47398 0.48069 0.48476 0.48746 0.49369 0.49504 0.50318 0.51740 0.52231 0.55414 0.55840 0.57729 0.60759 0.61062 0.62693 0.64722 0.65428 0.66563 0.69014 0.70147 0.72359 0.73834 0.75144 0.78827 0.80090 0.83105 0.84957 0.85583 0.86284 0.87211 0.90202 0.90777 0.91882 0.93515 0.94644 0.95281 0.96222 0.97566 0.98284 0.98970 1.00364 1.02252 1.03768 1.05407 1.05607 1.06570 1.09043 1.10328 1.11131 1.12312 1.13610 1.14895 1.16179 1.17334 1.18600 1.19983 1.22579 1.24713 1.27848 1.28851 1.31484 1.37733 1.38990 1.39877 1.46734 1.48065 1.54084 1.63068 1.72918 1.77795 22.28849 22.45300 22.51904 22.53897 22.55318 22.57368 22.59326 22.60812 22.62600 22.63411 22.66526 22.67734 22.68339 22.70752 22.77376 31.53443 31.56354 41.52025 41.59232 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 O O N N C 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 -0.252405 -0.435560 -0.106410 -0.212381 -0.157213 -0.494806 -0.365392 -0.355140 -0.398273 -0.397110 -0.393095 -0.401065 0.101414 0.436675 -0.314981 -0.344120 -0.391601 -0.370611 0.289954 0.241228 0.229317 0.229729 0.243956 0.181382 0.175311 0.201666 0.202404 0.195392 0.192717 0.202949 0.236470 0.248426 0.191298 0.214054 0.306473 0.245532 0.220257 0.249913 0.353644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.252405 -0.081916 -0.106410 -0.212381 0.084016 -0.035760 0.059945 0.021837 -0.000477 -0.001444 0.091801 0.004287 0.101414 0.436675 -0.008508 -0.098588 -0.171345 -0.120698 0.289954 0.00000 5.00932862e-01 6.36251794e-01 -3.51710851e-01 2.53828205e+02 1.73153755e+01 1.52214049e+02 1.59255937e+01 -1.83056788e+01 1.46804366e+02 -6.5034 -3.0892 -0.0006 -0.0004 0.0006 6.5150 26.5849 44.9955 56.6047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4920 44.8088 55.8378 79.2647 113.9395 133.9633 162.7608 185.5174 214.1254 244.7981 262.3428 283.1267 309.9439 340.9308 346.5604 353.8062 376.6638 399.6738 413.1145 420.6938 433.9324 445.0045 504.8304 525.7028 546.1271 610.6656 636.3314 660.4756 682.4078 706.7523 714.5516 777.8895 805.0820 808.7123 810.5907 825.5290 843.9888 854.3853 879.0730 905.2793 922.9611 935.4933 948.4132 960.9588 967.0304 984.6033 1000.6964 1030.9199 1037.5354 1061.6359 1077.7666 1096.0794 1103.6742 1116.0788 1121.1444 1145.1510 1147.3549 1154.7475 1187.5533 1193.3216 1200.5917 1208.3441 1225.4810 1247.3521 1258.4795 1266.1479 1272.5784 1288.1013 1303.9458 1315.1029 1322.0706 1327.2214 1334.5535 1344.3728 1352.0334 1358.2877 1368.7792 1386.3035 1393.5460 1437.0360 1455.4767 1459.1291 1463.9705 1468.6031 1471.3753 1482.1195 1484.0658 1506.8369 1592.7409 1614.0037 1631.2721 2834.1201 2865.1138 2909.3036 2969.4470 2984.2447 2986.1858 2994.3916 3018.9567 3031.9988 3036.1293 3044.6733 3053.7663 3061.0491 3076.4846 3099.9963 3117.4790 3154.7273 3176.0438 3190.5544 3585.2545 5.7081 3.5175 3.0154 5.0941 3.5362 5.7146 3.3257 4.2706 2.9489 2.9724 2.7459 2.1840 7.8418 4.6930 1.1208 2.7716 5.1795 1.9182 3.0408 3.9638 3.9632 2.9846 2.3737 2.4918 2.8337 4.1547 6.5770 5.5742 4.0996 3.1170 3.8961 4.2388 2.3045 1.2887 2.3580 1.6658 2.8370 1.4213 1.9791 2.9382 2.8429 1.3578 1.9873 1.4780 1.3110 2.5597 2.8400 2.0862 2.0604 1.8764 1.6809 2.4245 2.3631 1.7418 2.9385 1.9086 1.4873 1.2538 1.1570 1.2285 1.3423 2.8871 2.2125 2.2858 1.2541 1.4902 1.1663 1.2068 1.7011 1.6322 1.4749 1.3842 1.3008 1.4167 1.5016 1.4181 2.6048 1.4548 4.0066 3.3517 1.0890 1.0990 1.0878 1.0967 1.0824 1.1230 1.0972 2.6069 6.3640 9.9167 6.3868 1.0710 1.0713 1.0829 1.0621 1.0614 1.0613 1.0596 1.0667 1.0916 1.0917 1.1027 1.1032 1.1027 1.0890 1.1005 1.0909 1.0875 1.0966 1.0942 1.0660 0.0024 0.0042 0.0055 0.0189 0.0270 0.0604 0.0519 0.0866 0.0797 0.1049 0.1113 0.1031 0.4438 0.3214 0.0793 0.2044 0.4330 0.1805 0.3058 0.4133 0.4397 0.3482 0.3564 0.4057 0.4980 0.9128 1.5691 1.4327 1.1248 0.9173 1.1720 1.5112 0.8800 0.4966 0.9128 0.6689 1.1906 0.6113 0.9011 1.4187 1.4269 0.7001 1.0532 0.8041 0.7223 1.4620 1.6756 1.3063 1.3068 1.2460 1.1503 1.7161 1.6959 1.2783 2.1762 1.4747 1.1536 0.9850 0.9614 1.0307 1.1400 2.4837 1.9577 2.0954 1.1702 1.4075 1.1129 1.1798 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