Gaussian 09 GINC-KIMIK2109 CBGUSER 000144715 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:13,21,20,19,18,17,16,6,5,10,9,4,3,15,14,8,7,12,11,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOCCCCC3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s9;s11;s12s14;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s5;s6;s6;s10;s13;s13;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17520.inp" -scrdir="/scratch/" chk=000144715.chk nprocshared=8 mem=21GB #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 000144715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 12 12 12 12 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 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 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 0 0 0 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 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 R44 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 11 20 12 21 5 7 9 22 6 8 10 23 6 24 25 26 27 8 11 12 10 13 28 14 15 29 30 31 15 16 17 18 32 19 33 19 34 35 36 37 38 39 40 41 1.363 1.426 1.3628 1.4259 1.5543 1.526 1.5319 1.0932 1.5527 1.525 1.5259 1.093 1.5621 1.0974 1.0972 1.0971 1.0973 1.4148 1.3867 1.3867 1.3508 1.4881 1.0823 1.4053 1.4054 1.0942 1.0949 1.0944 1.4247 1.4034 1.4034 1.3951 1.0875 1.3951 1.0876 1.3917 1.0861 1.0862 1.0943 1.0943 1.0935 1.0945 1.0943 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 11 12 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 24 4 4 4 5 5 26 3 3 8 4 4 7 3 3 10 4 4 9 1 1 7 2 2 8 9 9 9 29 29 30 11 11 15 12 12 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 36 36 37 2 2 2 39 39 40 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 7 9 22 9 22 22 8 10 23 10 23 23 6 24 25 24 25 25 5 26 27 26 27 27 8 11 11 7 12 12 10 13 13 9 28 28 7 14 14 8 15 15 29 30 31 30 31 31 15 16 16 14 17 17 18 32 32 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.9998 117.002 105.491 106.1938 111.4095 107.4696 113.2577 112.516 105.6206 106.1841 112.1358 107.5398 113.4338 111.4613 109.7414 110.6154 110.5152 109.4013 109.557 106.9626 109.6326 110.5592 110.6832 109.5548 109.4022 106.9635 113.0432 126.2007 120.7558 113.0289 126.2229 120.748 114.0559 120.0735 125.8688 114.5302 121.7358 123.7331 119.4414 121.3758 119.1828 119.4487 121.3717 119.1795 110.3645 111.6701 110.2944 107.9193 108.5599 107.9289 120.0623 120.8033 119.1344 120.0714 120.7964 119.1322 120.7621 121.4561 117.7803 120.7619 121.4488 117.788 120.1039 119.936 119.96 120.1054 119.9319 119.9626 110.9748 110.7233 108.1843 109.7956 108.5561 108.5318 111.0745 110.5844 108.1877 109.8275 108.5582 108.5338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 11 21 21 12 12 12 7 7 7 9 9 9 22 22 22 5 5 9 9 22 22 5 5 7 7 22 22 8 8 8 10 10 10 23 23 23 6 6 10 10 23 23 6 6 8 8 23 23 3 3 3 24 24 24 25 25 25 3 3 11 11 3 3 8 8 4 4 7 7 3 3 13 13 3 3 3 10 10 10 1 1 7 7 2 2 8 8 11 11 16 16 11 11 15 15 12 12 14 14 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 20 20 20 12 12 21 21 21 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 14 36 37 38 8 15 39 40 41 6 24 25 6 24 25 6 24 25 8 11 8 11 8 11 10 13 10 13 10 13 5 26 27 5 26 27 5 26 27 7 12 7 12 7 12 9 28 9 28 9 28 4 26 27 4 26 27 4 26 27 4 12 4 12 1 14 1 14 2 15 2 15 4 28 4 28 29 30 31 29 30 31 15 16 15 16 14 17 14 17 12 17 12 17 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 90.0781 -90.0016 60.0952 -62.1014 179.0853 89.9178 -90.0079 57.8014 -64.4084 176.8548 57.954 -62.8479 178.8854 -55.9294 -176.7312 65.0021 -178.7619 60.4363 -57.8304 -60.0476 120.1308 52.9455 -126.8761 177.8513 -1.9703 58.7998 -121.6655 -53.7178 125.8169 -179.0686 0.4661 -57.8991 -178.7854 62.8764 56.1163 -64.77 176.8918 178.0774 57.1911 -61.1471 60.1691 -119.9632 -52.9032 126.9644 -176.6276 3.24 -59.0837 121.2501 53.6082 -126.058 178.5264 -1.1398 -0.0899 121.4021 -121.6382 121.4428 -117.0652 -0.1055 -121.5979 -0.1059 116.8538 -0.0156 -179.8914 179.8169 -0.0589 -0.1687 179.9092 -179.9776 0.1003 0.1972 -179.8755 -179.9446 -0.0173 0.0975 179.7562 -179.4056 0.2531 -59.9913 179.9665 59.9593 119.4844 -0.5579 -120.565 -179.9877 0.0121 -0.0672 179.9326 179.9754 -0.0195 0.0496 -179.9453 -0.0076 179.9874 179.9926 -0.0124 -179.982 -0.4466 0.0177 179.5532 179.9929 -0.4279 -0.002 179.5771 -0.0085 179.9089 -179.5606 0.3568 0.0115 179.9228 -179.5827 0.3286 -0.0063 -179.9176 -179.9236 0.1651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12690 LenP2D= 41196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.34D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00913 0.00994 0.01178 0.01334 0.01348 0.01414 0.01520 0.01619 0.01834 0.01938 0.01972 0.01974 0.02003 0.02093 0.02101 0.02108 0.02153 0.02156 0.02164 0.02166 0.02169 0.02182 0.02183 0.02306 0.03503 0.04484 0.04796 0.04842 0.05191 0.05246 0.05416 0.07170 0.07308 0.07591 0.07688 0.07710 0.08446 0.08827 0.09167 0.10114 0.10126 0.10635 0.10638 0.10923 0.12395 0.13382 0.15379 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16050 0.16237 0.17128 0.18516 0.19710 0.21999 0.22606 0.24486 0.24546 0.24613 0.24986 0.24991 0.24997 0.25001 0.25001 0.25063 0.25600 0.27214 0.27349 0.28148 0.28358 0.29506 0.33568 0.33778 0.33974 0.33989 0.33998 0.34072 0.34278 0.34293 0.34308 0.34319 0.34323 0.34325 0.34416 0.34436 0.34469 0.34563 0.35078 0.35097 0.35256 0.35283 0.35720 0.35790 0.37571 0.39595 0.41508 0.41571 0.42223 0.42425 0.44079 0.45691 0.45853 0.46586 0.46845 0.47937 0.49995 0.52362 0.53118 RFO step: Lambda=-1.87837065D-06. 1 2 3 0.00195277 0.00000260 0.00000000 0.00000174 0.00000035 0.00000035 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 R44 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 A77 A78 A79 A80 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 2.69199 2.78878 2.69110 2.78795 2.98681 2.88008 2.90246 2.08288 2.98777 2.88194 2.89060 2.08047 2.95408 2.08774 2.08783 2.08708 2.09014 2.71403 2.63096 2.63066 2.57570 2.84877 2.06898 2.72662 2.72736 2.09576 2.08656 2.09459 2.73912 2.70719 2.70711 2.64053 2.06841 2.64062 2.06841 2.70356 2.07052 2.07052 2.09318 2.09480 2.08095 2.09346 2.09471 2.08092 1.98321 1.98548 1.85195 1.86322 1.92966 1.88787 1.95067 1.97428 1.84953 1.85811 1.94873 1.88394 1.95098 1.96601 1.91059 1.89833 1.89807 1.93947 1.93649 1.87992 1.90258 1.89787 1.91071 1.93678 1.93480 1.88061 1.96510 2.21433 2.10346 1.96322 2.21783 2.10209 1.96963 2.10173 2.21176 2.00636 2.11188 2.16487 2.10140 2.07754 2.10346 2.10411 2.07472 2.10343 1.94012 1.95037 1.94298 1.88291 1.85794 1.88570 2.07628 2.12997 2.07694 2.07727 2.12901 2.07690 2.10712 2.06387 2.11194 2.10719 2.06305 2.11277 2.09890 2.09605 2.08824 2.09877 2.09618 2.08824 1.93929 1.93654 1.84713 1.90166 1.92053 1.91834 1.93938 1.93747 1.84689 1.90318 1.91983 1.91664 1.59832 -1.58576 1.04154 -1.07703 3.12591 1.58822 -1.59945 1.02048 -1.10071 3.10391 1.02064 -1.10147 3.13893 -0.99007 -3.11218 1.12822 3.13892 1.01682 -1.02597 -1.04582 2.06982 0.94805 -2.21950 3.13262 -0.03492 1.03980 -2.08994 -0.94661 2.20683 -3.11713 0.03631 -1.02068 -3.13433 1.09842 0.98210 -1.13154 3.10121 3.13438 1.02073 -1.02971 1.07032 -2.06094 -0.91471 2.23722 -3.08618 0.06575 -1.03529 2.09340 0.94403 -2.21048 3.10645 -0.04805 -0.00348 2.08623 -2.10785 2.09366 -2.09982 -0.01071 -2.09841 -0.00870 2.08041 -0.01482 3.11721 -3.13232 -0.00029 -0.01306 -3.11153 3.10073 0.00225 -0.04404 -3.13878 3.10863 0.01388 -0.00391 -3.13214 3.12494 -0.00330 -1.06075 3.11771 1.00743 2.09447 -0.01026 -2.12054 -3.11653 0.02253 -0.01748 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0.00155 0.00040 0.00394 0.00096 0.00249 -0.00049 -0.00217 -0.00205 -0.00159 -0.00063 -0.00051 -0.00004 -0.00113 -0.00094 0.00002 0.00020 -0.00063 -0.00050 0.00046 0.00060 -0.00067 -0.00080 -0.00084 -0.00097 0.00033 0.00041 0.00051 0.00059 0.00055 0.00047 0.00069 0.00060 0.00026 0.00015 0.00015 0.00004 0.00008 0.00008 0.00014 0.00014 -0.00057 -0.00057 -0.00046 -0.00046 0.00018 0.00071 0.00017 0.00061 0.00005 -0.00029 0.00000 -0.00024 -0.00010 -0.00006 -0.00020 -0.00020 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00012 0.00033 0.00039 -0.00012 0.00002 -0.00012 -0.00100 -0.00099 -0.00025 -0.00004 -0.00022 -0.00001 -0.00036 -0.00036 0.00029 -0.00016 0.00027 -0.00014 -0.00064 -0.00007 -0.00007 -0.00036 -0.00044 0.00005 -0.00035 -0.00042 0.00005 -0.00077 -0.00065 -0.00061 0.00019 0.00004 -0.00008 0.00044 -0.00003 0.00001 -0.00061 -0.00011 0.00029 0.00063 -0.00024 0.00002 0.00027 0.00048 -0.00042 0.00005 -0.00037 0.00017 0.00033 0.00033 -0.00027 -0.00017 -0.00038 0.00009 0.00015 -0.00020 0.00021 0.00013 -0.00035 0.00041 0.00002 -0.00044 -0.00014 0.00040 -0.00023 -0.00062 0.00042 0.00025 -0.00087 0.00060 0.00031 0.00014 -0.00008 -0.00019 -0.00015 0.00055 -0.00025 0.00000 -0.00008 0.00008 0.00000 -0.00010 0.00010 -0.00016 0.00116 -0.00099 -0.00017 0.00121 -0.00104 0.00010 -0.00009 0.00000 0.00009 -0.00009 0.00000 -0.00040 -0.00047 0.00024 0.00106 -0.00030 -0.00019 -0.00032 -0.00045 0.00026 0.00099 -0.00031 -0.00021 -0.00325 -0.00199 -0.00010 -0.00086 -0.00053 -0.00129 -0.00010 0.00185 0.00112 0.00146 -0.00033 0.00001 0.00003 -0.00004 0.00029 0.00032 -0.00015 0.00019 0.00022 -0.00181 0.00044 -0.00192 0.00033 -0.00172 0.00053 -0.00240 -0.00124 -0.00175 -0.00060 -0.00224 -0.00108 -0.00026 -0.00024 -0.00015 -0.00020 -0.00018 -0.00009 -0.00097 -0.00095 -0.00086 -0.00179 -0.00023 -0.00123 0.00033 -0.00155 0.00001 -0.00236 0.00015 -0.00251 0.00000 -0.00166 0.00085 0.00095 0.00130 0.00053 0.00103 0.00138 0.00061 0.00032 0.00067 -0.00010 0.00263 0.00118 0.00053 -0.00091 -0.00036 -0.00165 0.00205 0.00076 -0.00019 -0.00141 0.00148 0.00026 0.00342 0.00083 0.00219 -0.00041 -0.00237 -0.00222 -0.00171 -0.00105 -0.00090 -0.00039 -0.00122 -0.00099 0.00002 0.00026 -0.00065 -0.00053 0.00051 0.00063 -0.00065 -0.00077 -0.00088 -0.00100 0.00030 0.00062 0.00054 0.00086 0.00055 0.00068 0.00067 0.00081 0.00028 0.00015 -0.00008 -0.00021 0.00014 0.00009 -0.00002 -0.00008 -0.00063 -0.00057 -0.00050 -0.00045 2.69217 2.78949 2.69126 2.78856 2.98686 2.87980 2.90247 2.08264 2.98767 2.88189 2.89041 2.08027 2.95406 2.08773 2.08784 2.08706 2.09014 2.71392 2.63129 2.63105 2.57558 2.84879 2.06887 2.72563 2.72636 2.09550 2.08652 2.09437 2.73911 2.70683 2.70675 2.64082 2.06825 2.64089 2.06827 2.70292 2.07045 2.07045 2.09282 2.09436 2.08100 2.09311 2.09429 2.08096 1.98244 1.98484 1.85134 1.86341 1.92970 1.88779 1.95111 1.97425 1.84954 1.85750 1.94862 1.88423 1.95161 1.96577 1.91060 1.89860 1.89855 1.93905 1.93654 1.87955 1.90275 1.89820 1.91103 1.93652 1.93464 1.88023 1.96519 2.21449 2.10327 1.96343 2.21796 2.10174 1.97003 2.10174 2.21133 2.00622 2.11228 2.16464 2.10078 2.07796 2.10371 2.10324 2.07532 2.10374 1.94026 1.95029 1.94279 1.88276 1.85849 1.88545 2.07628 2.12988 2.07702 2.07726 2.12891 2.07701 2.10696 2.06502 2.11095 2.10702 2.06425 2.11174 2.09899 2.09596 2.08823 2.09886 2.09609 2.08824 1.93890 1.93607 1.84738 1.90272 1.92023 1.91815 1.93906 1.93701 1.84715 1.90417 1.91952 1.91643 1.59507 -1.58774 1.04143 -1.07789 3.12538 1.58693 -1.59955 1.02233 -1.09959 3.10537 1.02031 -1.10146 3.13897 -0.99011 -3.11188 1.12854 3.13878 1.01701 -1.02575 -1.04763 2.07026 0.94612 -2.21917 3.13090 -0.03439 1.03740 -2.09119 -0.94836 2.20623 -3.11937 0.03523 -1.02094 -3.13457 1.09827 0.98191 -1.13172 3.10111 3.13341 1.01978 -1.03057 1.06853 -2.06117 -0.91594 2.23755 -3.08773 0.06576 -1.03765 2.09354 0.94152 -2.21048 3.10480 -0.04720 -0.00253 2.08753 -2.10731 2.09468 -2.09844 -0.01010 -2.09809 -0.00802 2.08031 -0.01219 3.11839 -3.13178 -0.00120 -0.01342 -3.11318 3.10277 0.00301 -0.04423 -3.14020 3.11011 0.01414 -0.00048 -3.13132 3.12712 -0.00371 -1.06311 3.11549 1.00572 2.09342 -0.01116 -2.12093 -3.11776 0.02154 -0.01745 3.12185 -3.12513 0.01391 -0.02844 3.11060 0.02975 -3.10937 -3.10962 0.03445 3.12451 -0.04091 -0.01937 3.09839 3.12027 -0.04149 -0.02388 3.09756 -0.00691 3.13402 -3.12404 0.01689 -0.00235 3.13862 -3.12323 0.01774 0.01814 -3.12283 -3.12280 0.01941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000059 0.009782 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.903496e-06 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 R44 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 11 20 12 21 5 7 9 22 6 8 10 23 6 24 25 26 27 8 11 12 10 13 28 14 15 29 30 31 15 16 17 18 32 19 33 19 34 35 36 37 38 39 40 41 1.4245 1.4758 1.4241 1.4753 1.5806 1.5241 1.5359 1.1022 1.5811 1.5251 1.5296 1.1009 1.5632 1.1048 1.1048 1.1044 1.1061 1.4362 1.3922 1.3921 1.363 1.5075 1.0949 1.4429 1.4433 1.109 1.1042 1.1084 1.4495 1.4326 1.4325 1.3973 1.0946 1.3974 1.0946 1.4307 1.0957 1.0957 1.1077 1.1085 1.1012 1.1078 1.1085 1.1012 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 A77 A78 A79 A80 11 12 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 24 4 4 4 5 5 26 3 3 8 4 4 7 3 3 10 4 4 9 1 1 7 2 2 8 9 9 9 29 29 30 11 11 15 12 12 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 36 36 37 2 2 2 39 39 40 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 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109.8153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 20 20 11 11 11 21 21 12 12 12 7 7 7 9 9 9 22 22 22 5 5 9 9 22 22 5 5 7 7 22 22 8 8 8 10 10 10 23 23 23 6 6 10 10 23 23 6 6 8 8 23 23 3 3 3 24 24 24 25 25 25 3 3 11 11 3 3 8 8 4 4 7 7 3 3 13 13 3 3 3 10 10 10 1 1 7 7 2 2 8 8 11 11 16 16 11 11 15 15 12 12 14 14 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 1 2 2 2 2 2 3 3 3 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 20 20 20 12 12 21 21 21 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 14 36 37 38 8 15 39 40 41 6 24 25 6 24 25 6 24 25 8 11 8 11 8 11 10 13 10 13 10 13 5 26 27 5 26 27 5 26 27 7 12 7 12 7 12 9 28 9 28 9 28 4 26 27 4 26 27 4 26 27 4 12 4 12 1 14 1 14 2 15 2 15 4 28 4 28 29 30 31 29 30 31 15 16 15 16 14 17 14 17 12 17 12 17 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 91.577 -90.8572 59.6756 -61.7091 179.1012 90.9984 -91.6419 58.4694 -63.066 177.8409 58.4783 -63.1093 179.8476 -56.727 -178.3146 64.6423 179.8471 58.2595 -58.7836 -59.9213 118.5919 54.3191 -127.1677 179.4858 -2.001 59.5761 -119.7449 -54.2368 126.4421 -178.5985 2.0805 -58.4808 -179.5839 62.9348 56.2705 -64.8326 177.6861 179.5865 58.4835 -58.9978 61.3248 -118.0831 -52.4087 128.1833 -176.8251 3.767 -59.3175 119.9427 54.0887 -126.6511 177.9868 -2.753 -0.1992 119.5324 -120.7707 119.9577 -120.3107 -0.6138 -120.2298 -0.4982 119.1987 -0.8492 178.6029 -179.4685 -0.0165 -0.748 -178.2775 177.6585 0.129 -2.5231 -179.8391 178.1115 0.7954 -0.2238 -179.4586 179.0458 -0.189 -60.7762 178.6315 57.7213 120.0043 -0.5879 -121.4981 -178.5643 1.2909 -1.0014 178.8538 -179.0198 0.8271 -1.659 178.1879 1.7421 -178.1094 -178.1175 2.031 179.0042 -2.38 -1.1407 177.4751 178.7465 -2.4162 -1.4065 177.4308 -0.4121 179.5575 -178.9896 0.98 -0.1429 179.8246 -178.9468 1.0207 1.0754 -178.8922 -178.8943 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 0 260.20209999999986 AuxInfo=1/0/N:13,21,20,19,18,17,16,6,5,10,9,4,3,15,14,8,7,12,11,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOCCCCC3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s9;s11;s12s14;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s5;s6;s6;s10;s13;s13;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558053 0.000000 2.958260 4.822451 0.000000 4.821394 2.958261 2.608761 0.000000 4.023423 4.984249 1.554259 2.545725 0.000000 4.987762 4.020969 2.548730 1.552663 1.562094 0.000000 2.374573 3.674501 1.526034 2.452694 2.451833 2.868340 0.000000 3.674608 2.374573 2.453732 1.525047 2.866365 2.451879 1.414841 0.000000 4.109267 4.938841 1.531917 2.421636 2.467905 2.863255 2.465591 2.826260 0.000000 4.936449 4.105995 2.420415 1.525860 2.858685 2.461643 2.823163 2.461014 1.350789 0.000000 1.362987 4.195538 2.598317 3.759813 3.577225 4.150821 1.386671 2.435406 3.635562 4.125335 0.000000 4.195677 1.362844 3.760858 2.597714 4.148254 3.576337 2.435346 1.386710 4.128225 3.631804 2.832932 0.000000 4.710028 6.271643 2.616486 3.858357 3.640655 4.250567 3.668188 4.221055 1.488118 2.528779 4.573830 5.446039 0.000000 2.413973 3.707486 3.857937 4.312052 4.672670 4.905996 2.407952 2.795455 4.725141 4.921416 1.405338 2.451848 5.730823 0.000000 3.707549 2.413832 4.312905 3.857158 4.904251 4.672846 2.795275 2.407976 4.924450 4.721714 2.451705 1.405373 6.102236 1.424737 0.000000 2.833963 4.852201 5.038888 5.715219 5.892245 6.252180 3.698433 4.198599 5.964276 6.269449 2.442241 3.724545 6.819572 1.403420 2.438528 0.000000 4.852335 2.833713 5.716101 5.038232 6.250069 5.891877 4.198447 3.698442 6.272287 5.961064 3.724446 2.442212 7.424187 2.438524 1.403447 2.791241 0.000000 4.228972 5.061358 6.274611 6.556785 7.042345 7.195921 4.840767 5.040126 7.107888 7.235972 3.719544 4.216380 8.015608 2.432863 2.811007 1.395121 2.414741 0.000000 5.061550 4.228710 6.557596 6.273872 7.194483 7.042674 5.040004 4.840803 7.238870 7.104834 4.216315 3.719530 8.279129 2.810977 2.432874 2.414733 1.395108 1.391714 0.000000 1.425990 6.334249 3.552025 5.521348 4.899936 5.892123 3.213016 4.474140 4.310185 5.274529 2.378219 5.006979 4.488836 3.251600 4.509595 3.453747 5.572900 4.766954 5.679926 0.000000 6.333634 1.425935 5.522208 3.552434 5.299523 4.170684 4.472874 3.211676 5.810364 4.946600 5.006446 2.378078 7.237961 4.509327 3.251496 5.572591 3.453785 5.679624 4.766765 7.308318 0.000000 2.597456 5.778983 1.093210 3.701504 2.202568 3.513524 2.200314 3.409542 2.196476 3.359783 2.779300 4.616022 2.710564 4.172014 4.923051 5.141003 6.309723 6.476858 6.972957 3.017137 6.491755 0.000000 5.778859 2.601853 3.700579 1.092959 3.516222 2.210020 3.409420 2.201381 3.350651 2.177876 4.616489 2.782211 4.691560 4.924761 4.174627 6.311491 5.144202 6.975349 6.479813 6.472732 3.062279 4.792697 0.000000 3.845989 5.242489 2.195710 3.283830 1.097414 2.187087 2.711682 3.253751 3.441416 3.859497 3.515304 4.339021 4.569465 4.539998 4.885126 5.629849 6.169868 6.767155 6.997930 4.941218 5.380923 2.556077 4.192147 0.000000 4.774188 5.961133 2.194297 3.286300 1.097225 2.188955 3.427254 3.871816 2.746018 3.258775 4.524140 5.192538 3.586602 5.703637 5.983048 6.887833 7.337535 8.082215 8.277162 5.503713 6.248061 2.538441 4.180512 1.763749 0.000000 5.963546 4.772511 3.287653 2.193379 2.188861 1.097136 3.872840 3.427116 3.260307 2.739388 5.194236 4.523546 4.463863 5.984364 5.703849 7.339227 6.887721 8.278442 8.082660 6.784080 4.829206 4.177971 2.544536 2.894114 2.296606 0.000000 5.248823 3.843636 3.287863 2.195065 2.187006 1.097288 3.257655 2.713442 3.865020 3.435274 4.344199 3.515745 5.286065 4.889461 4.542151 6.174779 5.631133 7.001932 6.769523 6.335298 3.644901 4.186735 2.570585 2.291153 2.892904 1.763587 0.000000 5.892836 4.527525 3.452837 2.288412 3.858638 3.299249 3.832624 3.326275 2.149330 1.082270 5.075286 4.301826 2.840255 5.770620 5.445381 7.100106 6.577718 7.987549 7.761341 6.085501 5.405950 4.314203 2.496969 4.889782 4.108522 3.313688 4.247410 0.000000 4.250416 6.499179 2.898427 4.442547 4.214974 4.955030 3.698764 4.453098 2.131911 3.230069 4.298501 5.549478 1.094203 5.429753 5.973094 6.360945 7.252694 7.569453 7.959255 3.738237 7.575939 2.736917 5.309670 5.002334 4.302833 5.336307 5.914691 3.584666 0.000000 5.678957 6.544465 3.544931 4.185904 4.434143 4.756515 4.460642 4.752414 2.148610 2.685010 5.422790 5.898905 1.094875 6.459941 6.666453 7.579343 7.922080 8.694121 8.845163 5.386194 7.553814 3.781234 4.822396 5.442764 4.332448 4.807220 5.828562 2.551925 1.770095 0.000000 5.064639 7.069457 2.897197 4.450387 3.638977 4.480295 4.226843 4.904638 2.131173 3.235073 5.117857 6.212106 1.094386 6.390375 6.860873 7.446212 8.225700 8.711586 9.054427 4.895317 7.914391 2.740975 5.327576 4.510929 3.281951 4.560927 5.510657 3.592157 1.776869 1.770351 0.000000 2.534901 5.832434 5.216801 6.337020 6.142296 6.744918 4.083802 4.868480 6.232982 6.746762 2.705090 4.624056 6.926131 2.178374 3.437800 1.087547 3.878127 2.131539 3.384167 2.989207 6.551012 5.087338 7.049986 5.818529 7.052829 7.820209 6.728112 7.615233 6.363544 7.762185 7.454291 0.000000 5.832508 2.534470 6.337830 5.216162 6.744709 6.143865 4.868217 4.083645 6.746764 6.227015 4.623887 2.704884 7.951390 3.437772 2.178336 3.878149 1.087563 3.384242 2.131626 6.551429 2.989207 7.048492 5.090733 6.726797 7.820346 7.054637 5.823489 6.725108 7.874572 8.343557 8.788823 4.964543 0.000000 4.871388 6.123101 7.186311 7.621843 7.981688 8.221303 5.806082 6.100438 8.057474 8.259599 4.593544 5.302509 8.885047 3.414547 3.897136 2.153694 3.398667 1.086131 2.150885 5.281973 6.697745 7.283197 8.059545 7.649110 8.998708 9.310237 8.014490 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2.838815 0.000000 4.291729 5.150531 6.355433 6.644561 7.124070 7.285424 4.921544 5.126507 7.216521 7.337691 3.788954 4.292988 8.160822 2.459775 2.850183 1.397311 2.452278 0.000000 5.154216 4.287120 6.642191 6.358199 7.286487 7.137718 5.125519 4.921767 7.345809 7.199111 4.292681 3.788895 8.422665 2.850253 2.459821 2.452331 1.397356 1.430663 0.000000 1.475760 6.454715 3.649382 5.607133 5.012148 6.003225 3.280397 4.558377 4.405247 5.365899 2.427441 5.075176 4.602979 3.293771 4.572118 3.504004 5.643666 4.811290 5.742942 0.000000 6.449007 1.475319 5.593263 3.635492 5.366486 4.241896 4.554451 3.278541 5.915147 5.038361 5.072032 2.428475 7.371753 4.575132 3.300244 5.648918 3.516745 5.750570 4.822132 7.426875 0.000000 2.625773 5.858725 1.102214 3.707054 2.221877 3.531682 2.187112 3.419577 2.214334 3.375034 2.769876 4.623503 2.747252 4.202911 4.963345 5.199755 6.378470 6.534567 7.041160 3.100337 6.556215 0.000000 5.856048 2.638138 3.705161 1.100936 3.533908 2.235269 3.417583 2.187231 3.385685 2.201950 4.623715 2.775077 4.752286 4.966853 4.207736 6.382405 5.205175 7.045797 6.539889 6.555196 3.117757 4.806881 0.000000 3.858379 5.340269 2.200506 3.311718 1.104784 2.215625 2.723389 3.278234 3.462829 3.883843 3.512487 4.352031 4.589212 4.567233 4.929748 5.669007 6.250944 6.811763 7.067299 5.006056 5.452380 2.533806 4.224168 0.000000 4.816953 6.066811 2.200345 3.312010 1.104833 2.213496 3.444584 3.901156 2.756227 3.277615 4.539276 5.220941 3.582522 5.759820 6.050791 6.962935 7.438771 8.159774 8.370675 5.592393 6.336723 2.536919 4.220541 1.784341 0.000000 6.054249 4.841888 3.312966 2.200346 2.213408 1.104435 3.907038 3.443663 3.289955 2.748572 5.229954 4.538513 4.496526 6.054370 5.767935 7.433207 6.981755 8.370063 8.173872 6.903847 4.887172 4.213925 2.551001 2.958372 2.353577 0.000000 5.332892 3.904100 3.321766 2.211148 2.213181 1.106052 3.300733 2.731297 3.911866 3.460661 4.379923 3.516990 5.343841 4.945192 4.590279 6.248493 5.710790 7.073093 6.843992 6.449773 3.673662 4.219401 2.566378 2.355172 2.950541 1.785495 0.000000 6.000871 4.599635 3.465731 2.294279 3.885474 3.325645 3.853850 3.343982 2.174185 1.094859 5.110389 4.340520 2.892983 5.857091 5.525020 7.224562 6.680214 8.110968 7.869707 6.196768 5.497889 4.349702 2.519062 4.922832 4.131660 3.306659 4.265428 0.000000 4.366855 6.658766 2.949315 4.509831 4.278617 5.030870 3.761978 4.542768 2.170150 3.287443 4.377293 5.658970 1.109028 5.565165 6.116257 6.532616 7.419013 7.742820 8.131568 3.858194 7.741525 2.790012 5.393810 5.041874 4.318173 5.396057 6.002866 3.655682 0.000000 5.796029 6.686579 3.575091 4.236095 4.472938 4.807691 4.509290 4.822418 2.173762 2.732499 5.489670 5.994728 1.104160 6.589091 6.800735 7.747930 8.082075 8.866345 9.011779 5.512309 7.705162 3.825656 4.896602 5.471625 4.331214 4.833193 5.887871 2.613986 1.789178 0.000000 5.139728 7.210871 2.930270 4.506749 3.678566 4.535584 4.264399 4.969486 2.171730 3.296552 5.161882 6.289863 1.108409 6.489174 6.972373 7.574257 8.364114 8.842167 9.191886 4.999495 8.052985 2.777941 5.407273 4.527361 3.279373 4.615046 5.579096 3.671333 1.776175 1.790489 0.000000 2.525729 5.914920 5.248526 6.376865 6.164477 6.777301 4.113716 4.913595 6.294854 6.805161 2.728775 4.664599 7.025305 2.175949 3.466925 1.094555 3.933092 2.173984 3.452377 3.005735 6.603285 5.092674 7.081463 5.788440 7.062367 7.860938 6.749869 7.702063 6.494442 7.888873 7.529445 0.000000 5.916095 2.519295 6.374246 5.250547 6.799974 6.201678 4.910597 4.111576 6.797134 6.260364 4.663023 2.727056 8.034288 3.466531 2.175389 3.933072 1.094557 3.452653 2.174526 6.599256 3.022187 7.077293 5.097342 6.782542 7.882940 7.099494 5.864492 6.761477 7.986811 8.443325 8.876917 5.027385 0.000000 4.939850 6.218586 7.280598 7.719584 8.071161 8.316986 5.898641 6.197465 8.180802 8.375361 4.677490 5.388437 9.048026 3.453318 3.945702 2.165263 3.438960 1.095674 2.190453 5.338012 6.769270 7.354829 8.139713 7.696807 9.082782 9.409479 8.090119 9.153309 8.553438 9.777100 9.699507 2.510613 4.353132 0.000000 6.222533 4.934669 7.717351 7.283503 8.325125 8.091952 6.196374 5.898605 8.377985 8.158652 5.388176 4.677249 9.456018 3.945791 3.453397 3.438982 2.165376 2.190453 1.095670 6.761967 5.350091 8.135047 7.360421 8.096724 9.416832 9.104267 7.741523 8.771366 9.159947 10.002545 10.251886 4.352670 2.511560 2.514701 0.000000 2.140660 6.369973 4.410843 6.001162 5.803204 6.607913 3.740390 4.812198 5.026423 5.816060 2.718620 5.056359 5.262583 3.110217 4.341343 3.049000 5.205040 4.190988 5.146719 1.107664 7.432222 4.045186 6.841435 5.816182 6.479824 7.547599 6.999268 6.567619 4.459006 6.053601 5.812454 2.606214 6.172954 4.642682 6.096396 0.000000 2.139353 6.393096 3.183292 5.177834 4.687392 5.658212 3.125900 4.359789 3.619855 4.665375 2.731948 5.077481 3.599908 3.786001 4.855786 4.294408 6.031285 5.576546 6.331834 1.108518 7.453969 2.654124 6.140001 4.914161 5.152988 6.451064 6.274408 5.407800 2.777957 4.468709 4.049839 3.978970 6.883788 6.204535 7.364140 1.803746 0.000000 2.068153 7.493716 4.341438 6.529204 5.597275 6.755962 4.187558 5.538044 5.167445 6.248723 3.331652 6.094741 5.189218 4.187677 5.544750 4.173172 6.570898 5.457749 6.537745 1.101193 8.397780 3.571265 7.521156 5.484761 6.051580 7.624087 7.192752 7.091145 4.401571 6.139102 5.395802 3.432066 7.567664 5.824261 7.526302 1.809816 1.809127 0.000000 6.345379 2.140450 5.962251 4.378596 5.744599 4.818270 4.789985 3.723768 6.513228 5.802722 5.036218 2.711406 7.975608 4.334710 3.114038 5.204833 3.075080 5.157084 4.213610 7.415220 1.107813 6.821154 4.052512 5.626508 6.769924 5.577618 4.118997 6.379327 8.254256 8.418723 8.623551 6.167972 2.648651 6.107068 4.672546 7.373048 7.605362 8.331307 0.000000 6.404590 2.139592 5.167371 3.156034 4.665332 3.427424 4.369049 3.132944 5.526618 4.652062 5.092145 2.744626 7.018180 4.879964 3.810945 6.060450 4.324688 6.363173 5.608107 7.468114 1.108471 6.155284 2.665035 4.751974 5.562960 3.984013 2.740666 5.164468 7.512092 7.376830 7.584314 6.912527 4.006656 7.395965 6.235957 7.635750 7.435275 8.390904 1.804806 0.000000 7.488798 2.067574 6.529785 4.348534 6.287758 5.033323 5.540257 4.193262 6.684118 5.666993 6.091781 3.331673 8.104076 5.540225 4.183473 6.563713 4.165495 6.527220 5.446698 8.399428 1.101174 7.531554 3.606339 6.448144 7.201848 5.520945 4.498126 5.949044 8.511265 8.319217 8.825016 7.561044 3.424315 7.514153 5.811209 8.348608 8.380311 9.398759 1.809478 1.807994 0.000000 0.4556985 0.2851039 0.1988569 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13861 NPrTT= 70626 LenC2= 12641 LenP2D= 40903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.12D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.917360494763 -885.026677980940 -0.109317486177 -885.220392497329 -0.193714516389 -885.225795270596 -0.005402773267 -885.237912979294 -0.012117708698 -885.238762351311 -0.000849372016 -885.238788634818 -0.000026283507 -885.238804146353 -0.000015511535 -885.238676318891 0.000127827462 -885.238676234510 0.000000084382 -885.238676868766 -0.000000634256 -885.238677184486 -0.000000315720 -885.238677213185 -0.000000028699 -885.238677213869 -0.000000000684 -885.238677214007 -0.000000000138 -885.238677214056 -0.000000000049 -885.238677214053 0.000000000004 -885.238677214 17 8.820732102299e+02 -5.481799663857e+03 2.004365722413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 2818572288 MDV= 2326151657 LenX= 2326151657 LenY= 2326088716 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58833133e-01 -2.49840846e-02 -1.14023307e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 6 6 6 6 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 -0.002101458 -0.025167016 -0.032373506 -0.005832424 0.023788779 0.032911856 -0.002761295 0.005457932 0.005630171 0.000216658 -0.003033265 0.005330900 0.002593591 0.007418592 -0.006434165 0.004302952 -0.002317231 -0.009056157 0.009645201 -0.007691024 -0.000568776 0.007379117 0.009323902 0.002949463 -0.002128397 -0.004307299 -0.001729040 -0.005433233 0.004731883 -0.003856481 0.021710223 0.023622004 0.008078568 0.026287078 -0.016822964 -0.012110405 0.002489379 0.002205967 0.001532420 -0.007532469 -0.005147548 -0.001070774 -0.008615116 0.003065366 0.001730597 -0.022145920 -0.011479341 0.000187858 -0.024141800 0.005274582 0.002822952 0.002662280 -0.021954675 -0.005344266 -0.002568983 0.021995569 0.005366912 0.001380626 -0.011715443 0.010021516 -0.002272756 0.011345046 -0.010068764 -0.001207236 -0.005245061 -0.001730390 -0.003430541 0.004719515 0.000502183 -0.003400813 -0.003814788 -0.003089254 0.004883969 -0.003237302 0.000410009 0.003874682 0.003522635 0.002280055 -0.004485455 0.003885675 -0.002584540 0.003463498 0.004442192 0.006282855 -0.002767771 -0.008793437 0.002557347 0.002942419 0.002191978 0.004941788 0.005885459 -0.006616949 -0.003535670 0.005584933 -0.003637776 -0.002382539 0.004698395 0.004988564 0.001812365 -0.004886643 -0.004332078 -0.000743711 -0.005674302 0.002933007 0.001240406 -0.005843214 -0.000048774 0.008042775 0.007045368 0.001810869 0.007569110 0.000355379 -0.004082927 -0.004525432 -0.006332608 -0.001742216 -0.007341890 0.006569377 0.000331673 -0.008150761 -0.000408151 0.004131382 0.004494414 0.032911856 0.009200280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.256077023818 -885.256133598730 -0.000056574911 -885.256127258027 0.000006340702 -885.256139982583 -0.000012724556 -885.256044662773 0.000095319810 -885.256045143501 -0.000000480728 -885.256044979931 0.000000163571 -885.256045316821 -0.000000336890 -885.256045321143 -0.000000004322 -885.256045322129 -0.000000000986 -885.256045322262 -0.000000000132 -885.256045322267 -0.000000000005 -885.256045322272 -0.000000000005 -885.256045322 13 8.807376320003e+02 -5.430229182126e+03 1.979454559881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 2818572288 MDV= 2326151657 LenX= 2326151657 LenY= 2326088716 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771866 -18.771072 -9.948625 -9.948172 -9.941395 -9.941188 -9.911979 -9.911744 -9.908831 -9.908770 -9.906801 -9.906174 -9.903283 -9.900550 -9.900281 -9.898423 -9.898210 -9.896587 -9.896111 -9.892221 -9.888070 -0.945869 -0.944727 -0.803017 -0.777438 -0.730417 -0.700699 -0.690172 -0.676197 -0.665293 -0.648687 -0.634453 -0.620294 -0.595909 -0.571633 -0.550345 -0.529471 -0.517335 -0.514814 -0.475249 -0.464563 -0.457142 -0.438634 -0.427022 -0.413484 -0.406553 -0.400667 -0.395886 -0.395652 -0.391815 -0.382315 -0.377647 -0.373031 -0.368532 -0.363676 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0.23504 0.10330 0.21695 1.17437 0.81370 0.75494 0.41905 0.94741 0.77064 0.82898 0.35136 0.04611 0.20287 1.17437 0.81370 0.75514 0.41882 0.95060 0.76724 0.82950 0.37705 0.01904 0.20334 1.17420 0.81430 0.72297 0.74017 0.90518 0.90982 0.91364 0.20938 0.23422 0.22730 1.17432 0.81375 0.75022 0.47427 0.91746 0.90373 0.79462 -0.06637 -0.31278 0.19064 1.17432 0.81375 0.75026 0.47681 0.92029 0.90062 0.79451 -0.04872 -0.32813 0.19178 1.17436 0.81399 0.75087 0.55619 0.91431 0.93374 0.77075 0.04967 0.22516 0.24415 1.17436 0.81399 0.75094 0.55702 0.90910 0.93945 0.76988 0.05564 0.21922 0.24154 1.17440 0.81413 0.75264 0.53879 0.93403 0.90524 0.76737 0.09998 0.03299 0.23156 1.17440 0.81413 0.75268 0.53905 0.93738 0.90121 0.76800 0.13525 -0.00708 0.23478 1.17439 0.81427 0.74653 0.68818 0.95930 0.85423 0.80912 0.20181 0.15102 0.12496 1.17439 0.81428 0.74668 0.68771 0.95862 0.85637 0.80798 0.19995 0.15305 0.12523 0.51577 0.22426 0.51647 0.22120 0.51482 0.24961 0.51617 0.25632 0.51610 0.25258 0.51591 0.26503 0.51538 0.23752 0.50767 0.27216 0.50981 0.25813 0.50790 0.26517 0.51480 0.21019 0.51456 0.20987 0.51655 0.25665 0.51652 0.25667 0.51257 0.25861 0.51356 0.26982 0.51389 0.25411 0.51250 0.26010 0.51380 0.26918 0.51390 0.25299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O C C C C 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 -0.270860 -0.270917 -0.529036 -0.415187 -0.445902 -0.447927 0.363901 0.384358 0.506712 -0.428207 -0.309430 -0.308802 -0.851186 0.360140 0.354521 -0.433176 -0.431141 -0.251148 -0.249820 -0.523810 -0.524236 0.259974 0.262324 0.235561 0.227508 0.231322 0.219062 0.247095 0.220174 0.232064 0.226933 0.275002 0.275567 0.226798 0.226808 0.228815 0.216622 0.231997 0.227401 0.217016 0.233110 0.00000 4.99280065e-01 -2.65918578e-02 -1.28600654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2690 -0.0676 -0.3269 1.3122 -113.0423 -109.2019 -128.3133 -1.9170 0.9443 -8.8115 3.8102 7.6506 -11.4608 -1.9170 0.9443 -8.8115 -44.7204 1.4772 0.0136 -15.3139 -4.4773 7.4646 10.3661 3.9315 0.1940 1.1690 -4249.0458 -2298.2719 -625.8280 20.8487 -19.2848 1.6514 -36.1296 4.8976 29.2075 -1126.2251 -876.3077 -563.7086 36.5180 12.5235 10.1730 0 -885.2560453 3.547E-9 1.325E-4 2.832805,5.6880133,-8.5208183,-1.4252755,0.7020921,-6.551147 C01 [X(C19H20O2)] 0.4992801 -0.0265919 -0.1286007 @ 0.000025857 0.000144266 -0.000085808 0.000104755 -0.000119749 0.000049848 0.000005693 -0.000100626 -0.000004263 -0.000176279 0.000001763 -0.000007656 -0.000034743 -0.000080395 0.000062472 -0.000039426 0.000009872 0.000155268 0.000209870 0.000184123 -0.000153891 0.000281482 -0.000108020 0.000075331 -0.000151504 0.000057700 0.000006788 0.000155067 0.000089449 -0.000055801 -0.000558506 0.000010168 -0.000019933 -0.000607128 -0.000172843 0.000104895 -0.000023904 -0.000136958 0.000009979 0.000172052 -0.000131695 -0.000055498 0.000138121 0.000165829 0.000032293 0.000431753 -0.000029741 -0.000049205 0.000419436 0.000138324 -0.000005327 -0.000180673 0.000249173 0.000085449 -0.000115176 -0.000287745 -0.000052969 0.000072347 -0.000006476 0.000322338 0.000024399 0.000001487 -0.000277622 0.000027281 0.000059481 0.000020165 0.000057978 -0.000040241 -0.000009655 0.000016931 0.000035246 -0.000031985 0.000008361 0.000010732 -0.000056110 0.000006963 -0.000008410 -0.000061772 0.000021545 -0.000000218 -0.000045520 0.000012433 -0.000037489 -0.000013056 0.000023023 0.000075364 0.000022255 0.000022585 0.000004624 -0.000007820 -0.000017397 0.000063036 0.000024221 -0.000156507 0.000015967 0.000036715 -0.000156813 -0.000051512 -0.000012145 0.000019799 -0.000012947 0.000015399 0.000015736 0.000015641 -0.000006246 0.000021190 -0.000030070 -0.000099392 -0.000035632 -0.000030281 -0.000118043 0.000000027 -0.000052110 0.000042889 0.000009555 0.000042340 0.000100121 -0.000041020 0.000011863 0.000106243 -0.000009531 0.000051075 -0.000042951 260.20209999999986 AuxInfo=1/0/N:13,21,20,19,18,17,16,6,5,10,9,4,3,15,14,8,7,12,11,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOCCCCC3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s9;s11;s12s14;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s5;s6;s6;s10;s13;s13;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000144715 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:13,21,20,19,18,17,16,6,5,10,9,4,3,15,14,8,7,12,11,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOCCCCC3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s9;s11;s12s14;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s5;s6;s6;s10;s13;s13;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1059.inp" -scrdir="/scratch/" chk=000144715-Freq.chk nprocshared=8 mem=21GB #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 000144715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 12 12 12 12 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 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 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 0 0 0 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 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| 0.000650 0.000143 0.028937 0.005866 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.053909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1684.7809797935 250 584 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:13,21,20,19,18,17,16,6,5,10,9,4,3,15,14,8,7,12,11,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOCCCCC3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s9;s11;s12s14;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s5;s6;s6;s10;s13;s13;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.696389 0.000000 3.027682 4.903551 0.000000 4.900622 3.035893 2.605017 0.000000 4.091135 5.077313 1.580554 2.559991 0.000000 5.068289 4.113465 2.566866 1.581063 1.563230 0.000000 2.444377 3.762841 1.524075 2.462470 2.481469 2.903862 0.000000 3.762692 2.445719 2.463185 1.525058 2.892712 2.480406 1.436205 0.000000 4.192461 5.039629 1.535917 2.440680 2.501364 2.903518 2.478215 2.856062 0.000000 5.022222 4.185407 2.417183 1.529641 2.880564 2.492030 2.828836 2.470394 1.363003 0.000000 1.424541 4.272206 2.609122 3.773279 3.604700 4.182351 1.392243 2.455992 3.659277 4.141912 0.000000 4.272473 1.424067 3.772744 2.612142 4.168558 3.601331 2.454889 1.392084 4.170060 3.659180 2.848527 0.000000 4.808087 6.401873 2.641279 3.898884 3.677224 4.297523 3.704151 4.279236 1.507504 2.566647 4.624790 5.522496 0.000000 2.471092 3.788696 3.911437 4.369851 4.734115 4.973893 2.461802 2.854328 4.802199 4.989747 1.442866 2.492703 5.838987 0.000000 3.789645 2.468968 4.367552 3.914084 4.969031 4.742088 2.852676 2.461982 5.004757 4.788863 2.491643 1.443254 6.216221 1.449479 0.000000 2.894501 4.952186 5.122659 5.801933 5.974810 6.341230 3.780586 4.286502 6.074073 6.371789 2.515393 3.796409 6.963634 1.432584 2.483281 0.000000 4.954255 2.889893 5.799670 5.125418 6.346675 5.993315 4.284734 3.780132 6.378157 6.054008 3.795506 2.515027 7.563402 2.483218 1.432538 2.838814 0.000000 4.291729 5.150531 6.355433 6.644561 7.124070 7.285424 4.921544 5.126507 7.216520 7.337691 3.788953 4.292987 8.160821 2.459775 2.850183 1.397310 2.452277 0.000000 5.154216 4.287120 6.642190 6.358199 7.286487 7.137717 5.125519 4.921767 7.345808 7.199110 4.292680 3.788895 8.422664 2.850253 2.459820 2.452331 1.397355 1.430663 0.000000 1.475761 6.454715 3.649382 5.607133 5.012148 6.003225 3.280397 4.558377 4.405247 5.365900 2.427442 5.075176 4.602979 3.293771 4.572118 3.504004 5.643666 4.811290 5.742942 0.000000 6.449007 1.475318 5.593262 3.635491 5.366487 4.241896 4.554451 3.278541 5.915147 5.038361 5.072032 2.428476 7.371753 4.575132 3.300244 5.648918 3.516745 5.750570 4.822132 7.426875 0.000000 2.625772 5.858725 1.102214 3.707054 2.221876 3.531681 2.187111 3.419576 2.214333 3.375033 2.769876 4.623502 2.747252 4.202910 4.963345 5.199755 6.378470 6.534567 7.041159 3.100338 6.556214 0.000000 5.856048 2.638137 3.705161 1.100935 3.533909 2.235269 3.417583 2.187231 3.385686 2.201950 4.623715 2.775078 4.752285 4.966853 4.207736 6.382405 5.205176 7.045797 6.539889 6.555197 3.117756 4.806881 0.000000 3.858378 5.340269 2.200506 3.311718 1.104785 2.215625 2.723389 3.278234 3.462830 3.883843 3.512487 4.352032 4.589212 4.567233 4.929748 5.669007 6.250944 6.811763 7.067299 5.006057 5.452380 2.533806 4.224168 0.000000 4.816953 6.066811 2.200345 3.312010 1.104833 2.213496 3.444584 3.901156 2.756228 3.277615 4.539276 5.220941 3.582523 5.759820 6.050791 6.962935 7.438772 8.159774 8.370675 5.592394 6.336723 2.536919 4.220541 1.784341 0.000000 6.054248 4.841888 3.312966 2.200346 2.213409 1.104435 3.907038 3.443664 3.289955 2.748573 5.229955 4.538514 4.496526 6.054370 5.767936 7.433208 6.981756 8.370063 8.173872 6.903848 4.887172 4.213925 2.551001 2.958373 2.353577 0.000000 5.332892 3.904099 3.321766 2.211148 2.213181 1.106052 3.300732 2.731297 3.911867 3.460661 4.379923 3.516990 5.343841 4.945191 4.590279 6.248492 5.710790 7.073093 6.843991 6.449773 3.673661 4.219400 2.566378 2.355172 2.950541 1.785495 0.000000 6.000870 4.599635 3.465730 2.294279 3.885474 3.325645 3.853850 3.343982 2.174185 1.094859 5.110389 4.340520 2.892982 5.857091 5.525021 7.224562 6.680214 8.110968 7.869707 6.196768 5.497889 4.349701 2.519062 4.922832 4.131659 3.306658 4.265427 0.000000 4.366855 6.658766 2.949315 4.509831 4.278616 5.030870 3.761978 4.542768 2.170149 3.287443 4.377293 5.658970 1.109028 5.565165 6.116257 6.532616 7.419013 7.742820 8.131568 3.858194 7.741525 2.790012 5.393810 5.041875 4.318173 5.396057 6.002866 3.655681 0.000000 5.796029 6.686579 3.575090 4.236095 4.472937 4.807691 4.509289 4.822418 2.173761 2.732498 5.489670 5.994728 1.104159 6.589091 6.800735 7.747929 8.082075 8.866345 9.011779 5.512309 7.705161 3.825655 4.896602 5.471625 4.331214 4.833193 5.887871 2.613985 1.789178 0.000000 5.139728 7.210871 2.930270 4.506750 3.678565 4.535585 4.264399 4.969486 2.171729 3.296551 5.161882 6.289863 1.108409 6.489174 6.972373 7.574257 8.364114 8.842167 9.191886 4.999496 8.052985 2.777942 5.407274 4.527361 3.279374 4.615046 5.579096 3.671332 1.776175 1.790489 0.000000 2.525729 5.914920 5.248526 6.376864 6.164477 6.777300 4.113716 4.913595 6.294854 6.805161 2.728774 4.664598 7.025305 2.175949 3.466925 1.094555 3.933091 2.173984 3.452377 3.005734 6.603284 5.092674 7.081463 5.788439 7.062366 7.860938 6.749869 7.702063 6.494442 7.888872 7.529444 0.000000 5.916095 2.519295 6.374246 5.250547 6.799975 6.201679 4.910597 4.111577 6.797135 6.260365 4.663023 2.727056 8.034288 3.466531 2.175389 3.933072 1.094557 3.452653 2.174525 6.599256 3.022188 7.077292 5.097342 6.782542 7.882941 7.099494 5.864491 6.761478 7.986812 8.443325 8.876917 5.027385 0.000000 4.939851 6.218586 7.280599 7.719584 8.071162 8.316986 5.898642 6.197465 8.180802 8.375361 4.677490 5.388437 9.048026 3.453319 3.945702 2.165263 3.438960 1.095674 2.190453 5.338012 6.769270 7.354829 8.139713 7.696808 9.082783 9.409480 8.090119 9.153309 8.553439 9.777100 9.699507 2.510614 4.353131 0.000000 6.222534 4.934668 7.717350 7.283502 8.325125 8.091952 6.196374 5.898605 8.377985 8.158652 5.388176 4.677248 9.456017 3.945791 3.453396 3.438982 2.165376 2.190454 1.095670 6.761967 5.350091 8.135046 7.360421 8.096724 9.416832 9.104267 7.741522 8.771365 9.159947 10.002545 10.251886 4.352670 2.511559 2.514702 0.000000 2.140660 6.369972 4.410843 6.001162 5.803204 6.607913 3.740391 4.812198 5.026422 5.816060 2.718620 5.056359 5.262583 3.110217 4.341343 3.048999 5.205039 4.190987 5.146718 1.107664 7.432221 4.045186 6.841435 5.816182 6.479825 7.547599 6.999267 6.567619 4.459006 6.053601 5.812454 2.606213 6.172954 4.642682 6.096396 0.000000 2.139353 6.393096 3.183292 5.177834 4.687391 5.658212 3.125900 4.359788 3.619854 4.665374 2.731947 5.077480 3.599908 3.786001 4.855785 4.294407 6.031285 5.576545 6.331833 1.108518 7.453968 2.654124 6.140000 4.914160 5.152988 6.451064 6.274407 5.407799 2.777957 4.468709 4.049839 3.978969 6.883788 6.204535 7.364139 1.803746 0.000000 2.068154 7.493716 4.341439 6.529204 5.597275 6.755962 4.187558 5.538044 5.167445 6.248723 3.331652 6.094740 5.189218 4.187677 5.544750 4.173172 6.570898 5.457749 6.537744 1.101193 8.397780 3.571266 7.521156 5.484761 6.051580 7.624087 7.192753 7.091145 4.401571 6.139102 5.395802 3.432066 7.567664 5.824261 7.526302 1.809816 1.809127 0.000000 6.345379 2.140449 5.962251 4.378596 5.744599 4.818270 4.789985 3.723768 6.513228 5.802722 5.036218 2.711406 7.975607 4.334709 3.114038 5.204833 3.075081 5.157084 4.213610 7.415220 1.107812 6.821153 4.052512 5.626508 6.769924 5.577618 4.118996 6.379327 8.254256 8.418722 8.623551 6.167972 2.648651 6.107068 4.672546 7.373048 7.605361 8.331307 0.000000 6.404590 2.139592 5.167371 3.156034 4.665333 3.427424 4.369049 3.132944 5.526618 4.652062 5.092145 2.744627 7.018180 4.879964 3.810946 6.060450 4.324689 6.363173 5.608107 7.468114 1.108471 6.155284 2.665035 4.751974 5.562959 3.984014 2.740666 5.164469 7.512092 7.376830 7.584315 6.912527 4.006657 7.395966 6.235956 7.635750 7.435275 8.390905 1.804806 0.000000 7.488798 2.067574 6.529785 4.348533 6.287758 5.033323 5.540257 4.193262 6.684119 5.666993 6.091781 3.331673 8.104076 5.540224 4.183473 6.563712 4.165496 6.527220 5.446697 8.399428 1.101174 7.531553 3.606339 6.448145 7.201848 5.520946 4.498125 5.949044 8.511265 8.319217 8.825016 7.561044 3.424315 7.514153 5.811208 8.348607 8.380310 9.398759 1.809477 1.807994 0.000000 C19H20O2 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 0 260.20209999999986 AuxInfo=1/0/N:13,21,20,19,18,17,16,6,5,10,9,4,3,15,14,8,7,12,11,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOCCCCC3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s9;s11;s12s14;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s5;s6;s6;s10;s13;s13;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4556985 0.2851039 0.1988569 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= 13861 NPrTT= 70626 LenC2= 12641 LenP2D= 40903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.12D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.961370607428 -885.054232220535 -0.092861613107 -885.230956043566 -0.176723823031 -885.239940262329 -0.008984218763 -885.255113051123 -0.015172788794 -885.256123638213 -0.001010587090 -885.256156276191 -0.000032637978 -885.256172930113 -0.000016653923 -885.256042532677 0.000130397436 -885.256042190285 0.000000342392 -885.256043029925 -0.000000839640 -885.256043209202 -0.000000179277 -885.256043248004 -0.000000038802 -885.256043248689 -0.000000000686 -885.256043248815 -0.000000000126 -885.256043248859 -0.000000000045 -885.256043248839 0.000000000021 -885.256043249 17 8.807375911147e+02 -5.430229146109e+03 1.979454531952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327548. IVT= 210048 IEndB= 210048 NGot= 2818572288 MDV= 2326151241 LenX= 2326151241 LenY= 2326088300 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129527. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 6.17D+02 1.51D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.62D+02 2.32D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.76D-01 8.21D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.29D-04 1.05D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.21D-08 2.08D-05. 7 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.37D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.12D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.314 -3.557 227.815 -3.823 -7.963 129.576 515.152 -9.123 455.140 -16.376 -51.906 226.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3386.100S 2017-07-22T01:24:02.000+02:00 -18.77187 -18.77107 -9.94862 -9.94817 -9.94140 -9.94119 -9.91198 -9.91174 -9.90883 -9.90877 -9.90680 -9.90618 -9.90329 -9.90055 -9.90028 -9.89842 -9.89821 -9.89659 -9.89611 -9.89222 -9.88807 -0.94587 -0.94473 -0.80302 -0.77744 -0.73042 -0.70070 -0.69017 -0.67620 -0.66529 -0.64869 -0.63445 -0.62029 -0.59591 -0.57163 -0.55035 -0.52947 -0.51734 -0.51481 -0.47525 -0.46456 -0.45714 -0.43864 -0.42702 -0.41348 -0.40655 -0.40067 -0.39589 -0.39565 -0.39182 -0.38232 -0.37765 -0.37303 -0.36853 -0.36368 -0.35693 -0.34891 -0.34141 -0.33504 -0.33272 -0.31868 -0.31245 -0.30976 -0.29692 -0.29133 -0.28587 -0.27042 -0.26335 -0.26154 -0.23560 -0.21803 -0.21758 -0.21328 -0.19719 -0.17867 -0.06100 -0.03769 -0.00830 0.00103 0.04208 0.05134 0.06092 0.07281 0.08359 0.10056 0.10238 0.10936 0.11600 0.12139 0.12733 0.12994 0.13339 0.13906 0.14044 0.14405 0.15132 0.15399 0.15491 0.15981 0.16238 0.16626 0.16999 0.17088 0.18106 0.19089 0.20123 0.20484 0.20914 0.21326 0.21743 0.22428 0.22583 0.23125 0.23689 0.24021 0.24641 0.25285 0.25904 0.26862 0.27580 0.28279 0.28897 0.29016 0.29585 0.29645 0.29992 0.30529 0.30833 0.31277 0.31743 0.32499 0.33457 0.34080 0.34610 0.35349 0.36625 0.37395 0.37854 0.38121 0.39088 0.39263 0.40469 0.40932 0.41182 0.41801 0.42348 0.42722 0.43403 0.44012 0.44569 0.45348 0.45930 0.46916 0.47668 0.49124 0.49514 0.50311 0.50725 0.51499 0.52552 0.53862 0.54275 0.54906 0.56714 0.57128 0.58932 0.60057 0.60539 0.61773 0.62367 0.62876 0.64151 0.66129 0.68753 0.70682 0.71098 0.71288 0.73549 0.74947 0.76618 0.80627 0.86054 0.86948 0.87802 0.88803 0.89580 0.90804 0.92507 0.93506 0.94248 0.96220 0.97188 0.98323 0.98609 0.99708 1.00486 1.00978 1.03382 1.03635 1.04284 1.06508 1.07849 1.08751 1.08988 1.11273 1.11699 1.12019 1.14025 1.14654 1.16459 1.17268 1.17913 1.18204 1.20799 1.22044 1.23936 1.24747 1.25371 1.26384 1.28365 1.31150 1.33146 1.35139 1.36793 1.40330 1.49703 1.65934 1.73136 1.77052 22.28986 22.45931 22.49348 22.52677 22.53268 22.56910 22.58351 22.62277 22.62462 22.63014 22.65542 22.66394 22.70604 22.73103 22.74640 22.76503 22.79278 22.79691 22.88008 41.56312 41.57662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O C C C C 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 -0.270855 -0.270911 -0.529186 -0.415218 -0.445885 -0.447895 0.363918 0.384369 0.506735 -0.428122 -0.309495 -0.308882 -0.851170 0.360242 0.354509 -0.433190 -0.431123 -0.251136 -0.249816 -0.523859 -0.524284 0.260003 0.262314 0.235571 0.227510 0.231311 0.219079 0.247081 0.220168 0.232065 0.226929 0.275023 0.275577 0.226791 0.226801 0.228826 0.216634 0.232011 0.227411 0.217030 0.233119 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 O O C C C C C C C C C C C C C C C C C C C -0.270855 -0.270911 -0.269183 -0.152903 0.017197 0.002494 0.363918 0.384369 0.506735 -0.181041 -0.309495 -0.308882 -0.172008 0.360242 0.354509 -0.158168 -0.155547 -0.024345 -0.023015 0.153613 0.153276 0.00000 -4.99083924e-01 1.57134111e-04 1.31760575e-01 2.82313737e+02 -3.55707568e+00 2.27814600e+02 -3.82252594e+00 -7.96336090e+00 1.29576325e+02 -8.6251 -2.0000 -0.0006 -0.0006 0.0003 5.5142 53.6033 60.6860 69.8956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.5838 60.6854 69.8733 76.8098 84.9661 130.3943 130.9796 156.6677 163.1834 172.1446 186.3885 194.3025 199.5953 222.4240 251.7929 287.1401 288.4450 318.6380 333.3658 401.8343 417.0629 424.8626 459.0302 475.0598 509.5268 517.6260 535.4646 587.5778 609.1672 629.7145 642.8518 676.0879 697.4818 722.3418 754.0268 782.1378 787.4159 799.3882 825.1717 837.5670 840.1785 876.3734 896.5265 900.9245 909.5232 924.4055 939.7454 963.3650 972.7752 989.4035 994.0734 1024.0270 1028.0830 1040.2792 1044.8175 1061.1889 1075.1787 1105.1866 1112.5421 1112.6520 1135.0989 1147.4716 1151.8799 1152.9263 1167.0144 1169.1336 1171.9616 1222.8330 1232.2651 1252.1695 1262.5373 1274.1163 1282.8143 1301.9328 1318.6345 1327.3586 1337.9872 1381.2212 1394.2792 1418.5425 1428.0726 1434.5058 1438.0007 1446.3706 1456.4234 1457.9393 1459.0471 1461.6387 1466.1329 1472.9408 1474.2314 1476.8557 1506.6671 1585.4696 1607.8366 1629.4269 1664.2164 2951.2191 2952.3111 2954.1346 2992.4444 3009.0542 3023.0253 3036.5421 3037.5479 3049.2799 3063.9234 3073.7389 3075.4726 3076.1510 3110.3507 3111.0252 3125.8272 3141.3799 3145.0965 3155.1550 3165.4495 3.9850 2.9521 2.9500 3.6203 3.1906 3.4296 3.2420 1.1144 1.0946 1.3640 2.0158 2.1826 3.0012 2.9950 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