Gaussian 09 GINC-KIMIK2030 CBGUSER 000033071 EM64L-G09RevD.01 2-May-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 272.2160999999998 0 1 AuxInfo=1/0/N:22,4,20,21,5,6,18,19,16,17,14,15,7,8,9,13,12,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:42O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;;s12;s11;s11;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8891.inp" -scrdir="/scratch/" chk=000033071.chk nprocshared=4 mem=7GB #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 000033071 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 16 14 14 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 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 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 2 2 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 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 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 10 3 7 8 9 5 6 23 24 7 25 26 8 27 28 29 30 31 32 10 33 11 14 15 13 16 17 18 19 16 34 17 35 36 37 20 38 21 39 22 40 22 41 42 1.2221 1.3504 1.4674 1.4662 1.2867 1.5233 1.5233 1.0968 1.0955 1.5283 1.0975 1.0957 1.528 1.096 1.0975 1.0966 1.0976 1.0977 1.0971 1.4913 1.1041 1.4788 1.3827 1.3828 1.4468 1.3949 1.3949 1.3949 1.3949 1.3949 1.0848 1.3947 1.086 1.0875 1.0875 1.3948 1.0874 1.3947 1.0875 1.3949 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 2 2 2 5 5 29 2 2 2 6 6 31 3 3 10 1 1 9 10 10 14 13 13 16 12 12 18 11 11 16 11 11 17 12 12 14 12 12 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 2 2 2 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 8 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 33 33 9 11 11 14 15 15 16 17 17 18 19 19 16 34 34 17 35 35 14 36 36 15 37 37 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 116.0224 114.7599 112.2009 112.3433 110.1864 109.6213 110.0931 109.6271 110.0896 107.1711 111.4315 109.437 109.7138 109.4844 109.7236 106.9437 111.3651 109.7291 109.4513 109.732 109.5125 106.9472 112.0666 110.0204 109.9003 107.9847 109.8935 106.8207 112.1074 110.0123 109.5678 109.9082 108.1912 106.8994 118.0752 126.2944 115.63 116.6393 123.2523 120.1069 119.111 119.1243 121.7647 119.993 120.0134 119.9936 119.9735 120.029 119.9974 119.1139 122.8698 118.016 119.1182 121.8895 118.9923 120.0024 120.921 119.0766 120.0073 120.932 119.0607 119.9962 120.9514 119.0524 120.0028 120.9427 119.0545 120.0051 120.0092 119.9857 120.0055 120.0084 119.9861 119.9929 120.0038 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 33 33 1 1 9 9 10 10 15 15 10 10 14 14 16 16 17 17 13 13 17 17 13 13 16 16 12 12 19 19 12 12 18 18 11 11 34 34 11 11 35 35 13 13 38 38 13 13 39 39 18 18 40 40 19 19 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 9 5 29 30 5 29 30 6 31 32 6 31 32 10 33 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 1 11 1 11 14 15 14 15 16 34 16 34 17 35 17 35 18 19 18 19 14 36 14 36 15 37 15 37 20 38 20 38 21 39 21 39 12 36 12 36 12 37 12 37 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 -89.9934 136.517 169.7232 49.5705 -67.7813 -55.6384 -175.7911 66.8571 -169.0261 68.3516 -48.8934 55.735 -66.8873 175.8677 179.8169 0.0577 -53.0736 68.158 -174.7942 67.6578 -171.1105 -54.0628 -174.6868 -53.4551 63.5926 53.1077 174.8053 -68.1256 -67.6202 54.0773 171.1464 174.723 -63.5795 53.4896 54.6002 175.9317 -67.8992 -66.6038 54.7277 170.8968 176.3151 -62.3534 53.8158 -54.7459 67.9355 -175.6767 -176.4418 -53.7604 62.6274 66.4517 -170.8669 -54.4791 90.2772 -90.1514 -89.938 89.6333 179.5339 -0.3997 -0.0079 -179.9416 -179.9488 -0.1698 -0.017 179.762 179.9499 -0.0542 0.0181 -179.986 -90.0322 90.0053 89.9678 -89.9948 -179.996 0.0521 0.0041 -179.9478 179.9971 -0.0012 -0.003 179.9987 -179.9739 0.0254 -0.0113 179.9879 179.9767 -0.0238 0.0141 -179.9864 0.0057 179.9584 -179.7841 0.1687 -0.0079 179.9904 179.9961 -0.0056 0.0009 -179.9904 -179.9983 0.0103 -0.0065 179.9931 179.994 -0.0064 0.0067 -179.9975 179.998 -0.0062 -0.0039 -179.9997 179.9965 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11856 LenP2D= 37111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.82D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00430 0.00539 0.00630 0.00709 0.00744 0.01016 0.01904 0.01936 0.01948 0.02093 0.02125 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02162 0.02162 0.02173 0.02178 0.02199 0.02240 0.02295 0.02307 0.02581 0.02733 0.02855 0.03904 0.04109 0.04405 0.04662 0.04954 0.05035 0.05388 0.05635 0.05866 0.06082 0.06934 0.07907 0.08026 0.08221 0.08424 0.09185 0.09328 0.09850 0.11963 0.12519 0.15221 0.15871 0.15921 0.15991 0.15995 0.16000 0.16000 0.16009 0.16021 0.16224 0.16425 0.16686 0.21700 0.21942 0.22000 0.22015 0.22478 0.22800 0.23470 0.23900 0.24452 0.24664 0.24984 0.25173 0.25398 0.28086 0.28939 0.29096 0.29294 0.30489 0.32765 0.33250 0.33510 0.33907 0.33930 0.33971 0.34029 0.34071 0.34133 0.34141 0.34200 0.34407 0.34522 0.34960 0.35100 0.35101 0.35109 0.35138 0.35255 0.35265 0.35270 0.35295 0.35517 0.37581 0.39361 0.42200 0.42271 0.42656 0.43376 0.45627 0.46409 0.46483 0.46488 0.46510 0.47023 0.48119 0.49162 0.58084 0.64471 0.75773 0.91004 RFO step: Lambda=-1.31091735D-08. 1 2 3 0.00182655 0.00000146 0.00000000 0.00000091 0.00000030 0.00000030 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 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 2.42547 2.57022 2.80627 2.80057 2.51267 2.91819 2.91992 2.09671 2.08905 2.92069 2.09212 2.09042 2.91073 2.08999 2.09236 2.08549 2.10435 2.10421 2.08219 2.79533 2.08270 2.84628 2.68739 2.68973 2.81593 2.68760 2.69176 2.68915 2.68940 2.66132 2.06289 2.65369 2.06930 2.07128 2.07092 2.66621 2.07069 2.66626 2.07100 2.67286 2.07088 2.67301 2.07094 2.07046 2.16893 1.99129 2.05593 2.13237 1.91333 1.91677 1.92285 1.91271 1.93059 1.86712 1.95613 1.90585 1.93637 1.90015 1.89099 1.87214 1.92776 1.93638 1.91254 1.89832 1.91128 1.87672 1.94205 1.89868 1.91194 1.90534 1.92841 1.87596 1.95058 1.90739 1.86264 1.90800 1.95452 1.87865 2.16567 2.16845 1.94880 2.02152 2.08255 2.17909 2.18312 2.03781 2.06220 2.11472 2.11501 2.05345 2.11073 2.11232 2.06014 2.10312 2.07735 2.10263 2.11402 2.05459 2.11451 2.12132 2.08286 2.07847 2.11224 2.08673 2.08369 2.11219 2.08532 2.08519 2.11211 2.08542 2.08515 2.09941 2.08910 2.09464 2.09938 2.08925 2.09451 2.08315 2.09998 2.10005 -0.12109 -2.86728 2.72474 0.62503 -1.42098 -0.82564 -2.92535 1.31182 -2.64694 1.52201 -0.50475 0.86274 -1.25149 3.00494 -3.11249 0.05577 -0.98776 1.11915 -3.10418 1.11466 -3.06161 -1.00176 -3.11623 -1.00932 1.05054 1.00615 3.11260 -1.10092 -1.09873 1.00771 3.07738 3.12999 -1.04675 1.02291 0.87371 2.96948 -1.25422 -1.23650 0.85928 2.91875 3.01605 -1.17136 0.88812 -0.92941 1.18447 -3.01832 -3.05843 -0.94455 1.13585 1.17841 -2.99089 -0.91050 -3.08536 0.04845 0.03251 -3.11686 -3.05519 0.07591 0.09444 -3.05765 3.13119 -0.02439 0.00023 3.12784 -3.13530 -0.00544 -0.00345 3.12641 -2.56722 0.57381 0.57347 -2.56869 3.13757 0.03166 -0.00315 -3.10905 -3.14081 0.03564 -0.00010 -3.10682 3.14015 0.03212 -0.00090 -3.10893 -3.14057 0.03518 0.00048 -3.10695 0.00310 3.10910 -3.12431 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0.00000 -0.00001 -0.00002 0.00025 0.00045 0.00047 0.00046 0.00016 0.00017 0.00017 -0.00040 -0.00041 -0.00039 -0.00012 -0.00014 -0.00011 -0.00028 0.00012 -0.00009 -0.00015 -0.00011 -0.00013 -0.00019 -0.00015 -0.00010 -0.00015 -0.00012 0.00011 0.00010 0.00010 0.00013 0.00013 0.00013 0.00011 0.00010 0.00010 -0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00080 0.00076 0.00044 0.00040 0.00114 0.00095 0.00118 0.00098 -0.00018 -0.00025 0.00001 -0.00005 0.00013 0.00011 -0.00005 -0.00007 0.00031 0.00035 0.00028 0.00032 -0.00004 -0.00007 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00005 0.00009 0.00012 0.00006 0.00007 0.00008 0.00009 0.00000 -0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00010 0.00005 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0.00152 0.00148 0.00025 0.00039 0.00034 -0.00123 -0.00130 -0.00121 -0.00020 -0.00027 -0.00018 -0.00024 0.00011 -0.00031 -0.00045 -0.00039 -0.00039 -0.00053 -0.00047 -0.00028 -0.00043 -0.00037 0.00031 0.00032 0.00032 0.00039 0.00040 0.00040 0.00029 0.00029 0.00029 0.00006 -0.00004 0.00003 0.00018 0.00008 0.00014 0.00020 0.00009 0.00016 -0.00013 -0.00007 -0.00013 -0.00020 -0.00015 -0.00021 -0.00021 -0.00015 -0.00021 0.00048 0.00039 0.00017 0.00008 0.00144 0.00123 0.00154 0.00133 -0.00022 -0.00036 -0.00001 -0.00015 0.00013 0.00011 -0.00007 -0.00008 0.00029 0.00029 0.00022 0.00022 -0.00011 -0.00012 -0.00004 -0.00005 0.00003 -0.00002 -0.00004 -0.00009 -0.00001 -0.00006 -0.00002 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00007 0.00008 0.00020 0.00022 0.00009 0.00014 0.00010 0.00015 0.00001 0.00002 0.00006 0.00007 0.00000 0.00001 0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 2.42546 2.57026 2.80637 2.80062 2.51263 2.91820 2.91993 2.09669 2.08904 2.92069 2.09213 2.09041 2.91068 2.08998 2.09236 2.08550 2.10433 2.10423 2.08221 2.79536 2.08270 2.84630 2.68737 2.68973 2.81602 2.68755 2.69175 2.68912 2.68938 2.66136 2.06289 2.65371 2.06930 2.07127 2.07092 2.66623 2.07068 2.66628 2.07100 2.67285 2.07088 2.67301 2.07094 2.07046 2.16874 1.99110 2.05594 2.13241 1.91314 1.91679 1.92290 1.91273 1.93064 1.86718 1.95614 1.90580 1.93647 1.90006 1.89100 1.87216 1.92773 1.93647 1.91246 1.89830 1.91133 1.87671 1.94204 1.89865 1.91194 1.90525 1.92849 1.87602 1.95061 1.90740 1.86261 1.90803 1.95453 1.87858 2.16562 2.16850 1.94880 2.02155 2.08255 2.17906 2.18308 2.03781 2.06225 2.11472 2.11495 2.05351 2.11067 2.11233 2.06019 2.10310 2.07736 2.10263 2.11399 2.05462 2.11451 2.12128 2.08292 2.07844 2.11222 2.08675 2.08369 2.11217 2.08535 2.08518 2.11208 2.08547 2.08514 2.09939 2.08911 2.09465 2.09937 2.08926 2.09451 2.08317 2.09997 2.10004 -0.12177 -2.86690 2.72613 0.62655 -1.41951 -0.82538 -2.92496 1.31216 -2.64817 1.52071 -0.50596 0.86254 -1.25176 3.00475 -3.11274 0.05588 -0.98806 1.11870 -3.10457 1.11427 -3.06215 -1.00223 -3.11651 -1.00974 1.05017 1.00647 3.11292 -1.10060 -1.09834 1.00811 3.07778 3.13028 -1.04646 1.02321 0.87377 2.96944 -1.25420 -1.23632 0.85935 2.91890 3.01625 -1.17126 0.88828 -0.92954 1.18439 -3.01845 -3.05863 -0.94470 1.13564 1.17820 -2.99105 -0.91071 -3.08488 0.04884 0.03268 -3.11679 -3.05374 0.07714 0.09598 -3.05633 3.13096 -0.02474 0.00022 3.12769 -3.13517 -0.00533 -0.00352 3.12633 -2.56693 0.57410 0.57368 -2.56847 3.13746 0.03154 -0.00319 -3.10911 -3.14078 0.03563 -0.00013 -3.10691 3.14014 0.03206 -0.00092 -3.10899 -3.14056 0.03516 0.00049 -3.10697 0.00317 3.10918 -3.12410 -0.01810 0.00351 3.11035 -3.12593 -0.01909 0.00080 -3.13148 3.10888 -0.02340 0.00005 -3.13103 3.10752 -0.02356 -0.00024 3.14074 3.13201 -0.01019 -0.00018 -3.14116 3.13086 -0.01012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.007842 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.728400e-08 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 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 10 3 7 8 9 5 6 23 24 7 25 26 8 27 28 29 30 31 32 10 33 11 14 15 13 16 17 18 19 16 34 17 35 36 37 20 38 21 39 22 40 22 41 42 1.2835 1.3601 1.485 1.482 1.3296 1.5442 1.5452 1.1095 1.1055 1.5456 1.1071 1.1062 1.5403 1.106 1.1072 1.1036 1.1136 1.1135 1.1018 1.4792 1.1021 1.5062 1.4221 1.4233 1.4901 1.4222 1.4244 1.423 1.4232 1.4083 1.0916 1.4043 1.095 1.0961 1.0959 1.4109 1.0958 1.4109 1.0959 1.4144 1.0959 1.4145 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 2 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 2 2 2 5 5 29 2 2 2 6 6 31 3 3 10 1 1 9 10 10 14 13 13 16 12 12 18 11 11 16 11 11 17 12 12 14 12 12 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 2 2 2 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 8 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 33 33 9 11 11 14 15 15 16 17 17 18 19 19 16 34 34 17 35 35 14 36 36 15 37 37 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 124.2703 114.0925 117.7963 122.1757 109.6255 109.8228 110.1714 109.5905 110.6145 106.9783 112.0779 109.1971 110.9459 108.8706 108.346 107.2656 110.4528 110.9463 109.5802 108.7658 109.5082 107.528 111.2713 108.7864 109.5464 109.168 110.4899 107.4845 111.7601 109.2852 106.7212 109.3204 111.9856 107.6389 124.0838 124.2431 111.6581 115.8248 119.3212 124.8525 125.0838 116.7581 118.1555 121.1647 121.181 117.6543 120.9358 121.0268 118.0373 120.4999 119.0235 120.4718 121.1246 117.7195 121.1523 121.5425 119.3392 119.0873 121.0227 119.5607 119.3868 121.0195 119.48 119.4728 121.0148 119.486 119.4705 120.2871 119.6966 120.0141 120.2854 119.7054 120.0064 119.3558 120.32 120.3242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 33 33 1 1 9 9 10 10 15 15 10 10 14 14 16 16 17 17 13 13 17 17 13 13 16 16 12 12 19 19 12 12 18 18 11 11 34 34 11 11 35 35 13 13 38 38 13 13 39 39 18 18 40 40 19 19 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 9 5 29 30 5 29 30 6 31 32 6 31 32 10 33 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 1 11 1 11 14 15 14 15 16 34 16 34 17 35 17 35 18 19 18 19 14 36 14 36 15 37 15 37 20 38 20 38 21 39 21 39 12 36 12 36 12 37 12 37 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 -6.9381 -164.283 156.1161 35.8114 -81.4164 -47.3056 -167.6104 75.1618 -151.6585 87.2047 -28.9198 49.4314 -71.7053 172.1702 -178.3327 3.1955 -56.5945 64.1227 -177.8565 63.8654 -175.4174 -57.3966 -178.5467 -57.8295 60.1913 57.6483 178.3387 -63.0782 -62.9528 57.7377 176.3208 179.3351 -59.9744 58.6086 50.0597 170.1389 -71.8617 -70.8463 49.2328 167.2322 172.807 -67.1139 50.8855 -53.2513 67.865 -172.937 -175.2351 -54.1188 65.0793 67.5181 -171.3656 -52.1675 -176.7781 2.7761 1.8627 -178.5832 -175.0494 4.3491 5.4109 -175.1907 179.4037 -1.3972 0.013 179.2121 -179.6393 -0.3117 -0.1976 179.13 -147.0909 32.877 32.8572 -147.175 179.7695 1.8142 -0.1803 -178.1357 -179.9553 2.0423 -0.0055 -178.0079 179.9173 1.8404 -0.0514 -178.1284 -179.9412 2.0159 0.0276 -178.0154 0.1778 178.1382 -179.0096 -1.0492 0.1957 178.2016 -179.1088 -1.1029 0.0453 -179.4219 178.1224 -1.3448 0.0026 -179.3953 178.0458 -1.3521 -0.0139 179.9522 179.4516 -0.5823 -0.0098 -179.9759 179.3863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 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0.81398 0.75323 0.53049 0.90806 0.79550 0.92884 0.11940 0.20050 0.17505 1.17438 0.81411 0.75653 0.50600 0.90446 0.78629 0.93336 0.07112 0.18675 0.09181 1.17438 0.81411 0.75655 0.50620 0.89999 0.78890 0.93522 0.02902 0.21190 0.10819 1.17438 0.81414 0.75549 0.52040 0.91768 0.79421 0.91352 0.15732 0.21877 -0.02117 0.51812 0.28177 0.51991 0.25939 0.51633 0.27359 0.51776 0.28343 0.51750 0.27908 0.51635 0.27286 0.52223 0.26846 0.51917 0.28290 0.51871 0.28876 0.51871 0.24855 0.50676 0.24883 0.51970 0.23903 0.51430 0.20398 0.51848 0.22560 0.51815 0.22416 0.51893 0.22973 0.51870 0.22841 0.52044 0.24518 0.52034 0.24495 0.52033 0.24422 1.2641 -4.0095 1.2934 4.3985 -107.6388 -136.3508 -125.4178 8.6591 -2.2886 1.4949 15.4970 -13.2150 -2.2820 8.6591 -2.2886 1.4949 53.0169 -8.2428 1.3576 34.6346 -51.9049 0.5011 34.8106 2.5940 -3.0033 3.1142 -12457.2990 -1917.7485 -492.4307 -274.0540 91.4383 76.6706 -4.9337 -15.5271 24.4491 -2559.0417 -2231.5067 -382.0250 32.9149 -28.8589 -55.2636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:22,4,20,21,5,6,18,19,16,17,14,15,7,8,9,13,12,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:42O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;;s12;s11;s11;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695986 0.000000 3.582714 1.360102 0.000000 7.454228 2.919065 4.274502 0.000000 6.466982 2.501868 3.768705 1.544240 0.000000 7.176964 2.502261 3.676609 1.545154 2.524879 0.000000 5.033550 1.485013 2.515909 2.562736 1.545563 2.977528 0.000000 5.937538 1.481996 2.385754 2.534424 2.953396 1.540293 2.540504 0.000000 2.342992 2.354553 1.329650 5.170348 4.334817 4.836035 2.909631 3.629590 0.000000 1.283501 3.735889 2.482044 6.615260 5.804498 6.148377 4.386407 4.850798 1.479226 0.000000 2.410264 4.447703 3.088564 7.356478 6.774336 6.599198 5.434444 5.232738 2.646348 1.506189 0.000000 5.081221 6.707092 5.441770 9.435580 9.151126 8.347830 7.950506 7.026862 5.410189 4.377472 2.874119 0.000000 6.534862 8.033277 6.819703 10.658205 10.480744 9.471229 9.335602 8.200685 6.878324 5.867281 4.364243 1.490128 0.000000 3.730474 4.241241 2.991990 6.998608 6.682047 5.990776 5.505742 4.658255 3.171288 2.598708 1.422108 2.470144 3.835696 0.000000 2.781175 5.850246 4.491338 8.765313 8.136900 8.019909 6.761289 6.638983 3.888131 2.494980 1.423346 2.462261 3.829644 2.441017 0.000000 4.865456 5.509110 4.334433 8.132140 7.951215 6.981510 6.842920 5.701587 4.577126 3.872751 2.457373 1.422215 2.537053 1.408310 2.808812 0.000000 4.184653 6.822579 5.475961 9.690266 9.204110 8.780827 7.885253 7.404831 5.099135 3.805404 2.462565 1.424416 2.539159 2.820739 1.404273 2.435605 0.000000 7.186663 9.145001 7.891528 11.822759 11.620619 10.685164 10.392696 9.347642 7.827933 6.694822 5.240288 2.534901 1.423037 4.955992 4.417318 3.769994 3.038511 0.000000 7.522994 8.419771 7.320361 10.854032 10.796127 9.547582 9.801823 8.422273 7.570925 6.728252 5.241300 2.536157 1.423171 4.423181 4.950865 3.038938 3.773420 2.440154 0.000000 8.590503 10.407012 9.189007 13.007962 12.881140 11.802376 11.698005 10.510347 9.193577 8.089128 6.620836 3.832817 2.466773 6.235317 5.815419 4.955436 4.424524 1.410895 2.819462 0.000000 8.873964 9.775516 8.703156 12.133740 12.142109 10.782713 11.176083 9.696155 8.975656 8.116855 6.621658 3.833662 2.466857 5.820578 6.230621 4.424460 4.958393 2.819446 1.410922 2.441919 0.000000 9.354592 10.697956 9.556820 13.158104 13.127548 11.854121 12.062042 10.674804 9.712496 8.724533 7.221802 4.347693 2.857566 6.606865 6.602052 5.227457 5.229023 2.450323 2.450395 1.414415 1.414497 0.000000 7.673962 3.284730 4.583615 1.109531 2.185817 2.183625 2.842692 2.798663 5.439115 6.869915 7.630411 9.718690 10.940587 7.313797 9.011412 8.443455 9.945615 12.029488 11.213374 13.220164 12.481794 13.435934 0.000000 8.441802 3.941331 5.289171 1.105477 2.187256 2.193712 3.518714 3.500497 6.174712 7.619647 8.353950 10.377606 11.567690 7.953210 9.768067 9.048845 10.674832 12.771541 11.680283 13.928833 12.934995 14.011610 1.780301 0.000000 6.563538 2.833086 3.964845 2.175929 1.107102 2.788298 2.172853 3.364301 4.500616 5.900007 6.821893 9.136468 10.445580 6.699173 8.173285 7.937238 9.212318 11.648139 10.676467 12.889026 12.017531 13.065497 3.094736 2.501261 0.000000 6.949000 3.437673 4.631585 2.197659 1.106202 3.497933 2.165346 3.954597 4.993729 6.450284 7.556028 10.059210 11.424837 7.599300 8.870786 8.909500 10.012318 12.522939 11.803152 13.812029 13.162554 14.114471 2.521576 2.542596 1.782227 0.000000 8.067453 3.441540 4.505800 2.198298 3.497661 1.105973 3.987030 2.166040 5.737600 6.982935 7.287500 8.773661 9.788309 6.532120 8.689047 7.377212 9.336788 10.994487 9.772386 12.036603 10.931012 12.014739 2.520863 2.548649 3.804061 4.361071 0.000000 7.263064 2.816734 3.855883 2.181777 2.785413 1.107228 3.361532 2.176581 4.978953 6.227885 6.622986 8.289518 9.384787 5.970225 8.033363 6.918341 8.757615 10.670002 9.358099 11.762368 10.585952 11.731685 3.097318 2.519800 2.590599 3.806158 1.785145 0.000000 4.431862 2.116302 2.691284 3.502222 2.174111 3.916567 1.103592 3.448842 2.604329 3.994906 5.221993 7.905188 9.340517 5.527194 6.460573 6.914184 7.678344 10.371556 9.873987 11.712111 11.273609 12.130210 3.870177 4.335331 2.427473 2.535298 4.977676 4.085668 0.000000 5.196739 2.133505 2.982443 2.921588 2.198573 3.508235 1.113572 2.934462 3.246853 4.648065 5.736176 8.273435 9.662106 5.892898 6.999977 7.221844 8.146787 10.622053 10.227727 11.940263 11.590756 12.390975 2.762347 3.909795 3.094656 2.454219 4.355349 4.144542 1.787852 0.000000 6.214894 2.127494 2.881462 2.837165 3.425898 2.178827 2.902865 1.113503 4.007983 5.177881 5.561357 7.312873 8.463623 5.040294 6.910284 6.040601 7.666399 9.508474 8.771459 10.665823 10.014091 10.902438 2.646974 3.836018 4.097485 4.251447 2.457396 3.090828 3.899587 2.865618 0.000000 5.939664 2.085672 2.429789 3.505641 3.919815 2.203934 3.434182 1.101849 3.759033 4.736224 4.801972 6.234964 7.317577 3.975944 6.178774 4.856764 6.776020 8.510302 7.438501 9.616834 8.682198 9.700924 3.836167 4.362913 4.134026 4.969572 2.562894 2.493850 4.184412 3.892650 1.788159 0.000000 2.448863 2.685465 2.152173 5.140974 4.060988 5.133298 2.631381 4.111134 1.102120 2.146193 3.557074 6.399934 7.882502 4.247041 4.637969 5.646694 5.945138 8.777227 8.618666 10.161283 10.024582 10.731451 5.375914 6.104307 4.268445 4.504363 6.112327 5.307210 2.009730 2.877403 4.439266 4.482320 0.000000 4.095618 3.344149 2.250037 5.986410 5.779061 4.918947 4.713743 3.621674 2.852321 2.831255 2.172653 3.457846 4.711558 1.091633 3.429804 2.175829 3.912297 5.896004 5.093194 7.115193 6.465200 7.366533 6.334050 6.920012 5.804335 6.748674 5.448976 4.903685 4.879330 5.165680 4.086169 2.899951 3.947504 0.000000 2.382818 6.304891 4.978868 9.213698 8.441283 8.621921 7.017191 7.253232 4.114800 2.637693 2.162163 3.460065 4.719266 3.423700 1.095028 3.903573 2.182210 5.104081 5.903329 6.477843 7.124993 7.378599 9.433111 10.223775 8.493502 9.070083 9.363253 8.657686 6.582138 7.193809 7.496326 6.922892 4.638591 4.321003 0.000000 5.841589 5.743077 4.735168 8.126211 8.135090 6.839699 7.167690 5.665956 5.236068 4.758885 3.443281 2.179837 2.749273 2.164613 3.904535 1.096076 3.432357 4.057132 2.766254 5.028267 4.058359 5.036579 8.451668 8.982573 8.106137 9.151068 7.091186 6.748838 7.371082 7.578580 6.011007 4.694608 6.333304 2.494860 4.999282 0.000000 4.805995 7.867249 6.512532 10.751997 10.220747 9.868642 8.875442 8.486255 6.034587 4.658889 3.448560 2.184066 2.755684 3.916240 2.164083 3.433270 1.095885 2.771490 4.063765 4.063714 5.035087 5.042832 10.994453 11.741943 10.223493 10.996514 10.430436 9.841653 8.611253 9.106951 8.724605 7.869756 6.801325 5.007843 2.508631 4.345613 0.000000 6.751206 9.128291 7.835062 11.881405 11.601312 10.845596 10.285924 9.436916 7.627421 6.407155 5.047787 2.747754 2.181848 5.028271 4.051762 4.055577 2.765817 1.095761 3.436048 2.170857 3.914853 3.438639 12.026124 12.875325 11.692199 12.442635 11.208387 10.902621 10.217819 10.429583 9.527289 8.690725 8.505948 6.029461 4.570583 4.554027 2.283806 0.000000 7.368445 7.804116 6.789900 10.123907 10.097586 8.778976 9.209044 7.757619 7.156324 6.468751 5.049875 2.749976 2.182172 4.058227 5.023605 2.768943 4.059918 3.436199 1.095928 3.915010 2.170993 3.438845 10.555088 10.895733 9.912034 11.132476 8.998876 8.508623 9.305525 9.720498 8.204015 6.743097 8.215502 4.560119 6.034138 2.281514 4.560183 4.346949 0.000000 9.202406 11.269930 10.030382 13.903724 13.756940 12.734153 12.523358 11.401216 9.963870 8.801893 7.376681 4.706921 3.454822 7.114053 6.455274 5.895089 5.089388 2.173359 3.915282 1.095864 3.437212 2.179943 14.069007 14.849959 13.804231 14.659411 12.969811 12.738318 12.520127 12.706231 11.497996 10.540226 10.894263 8.027023 6.997000 6.031512 4.558022 2.493022 5.010867 0.000000 9.667937 10.218118 9.230168 12.423078 12.507179 11.013844 11.647619 10.041539 9.605183 8.847239 7.378166 4.708270 3.455017 6.460499 7.109803 5.090609 5.898619 3.915290 2.173503 3.437173 1.095894 2.179960 12.819273 13.158526 12.328033 13.557675 11.099107 10.750460 11.783753 12.121078 10.410483 8.987448 10.667406 6.983558 8.036368 4.554158 6.038329 5.010740 2.493255 4.346355 0.000000 10.441145 11.743811 10.623186 14.152691 14.164205 12.819468 13.122292 11.670116 10.802467 9.820098 8.317441 5.443334 3.953206 7.686223 7.681567 6.298235 6.299596 3.443956 3.444057 2.183037 2.183156 1.095640 14.428525 14.987637 14.094598 15.162108 12.934522 12.687322 13.207570 13.451548 11.887271 10.676800 11.824909 8.419823 8.432625 6.043825 6.049705 4.343226 4.343456 2.515710 2.515751 0.000000 0.6221341 0.0967124 0.0850711 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11737 LenP2D= 36623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.04D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -919.062444808858 -919.180361634612 -0.117916825754 -919.271814951684 -0.091453317071 -917.675083702790 1.596731248893 -919.252484749480 -1.577401046689 -919.401294130888 -0.148809381408 -919.415954195698 -0.014660064810 -919.422020332578 -0.006066136880 -919.422352535869 -0.000332203292 -919.422384725601 -0.000032189731 -919.422579006536 -0.000194280935 -919.422577733332 0.000001273204 -919.422579625355 -0.000001892023 -919.422579688814 -0.000000063459 -919.422579760957 -0.000000072143 -919.422579764046 -0.000000003089 -919.422579764182 -0.000000000136 -919.422579764231 -0.000000000049 -919.422579764223 0.000000000007 -919.422579764 19 9.164028948584e+02 -5.330454286667e+03 1.898960969838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.97317812e-01 -1.57745678e+00 5.08881817e-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 42 8 7 7 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 -0.006983125 0.067185399 -0.008000671 -0.071335718 -0.038186292 0.033989352 0.030244160 0.032558421 -0.029031774 -0.003588771 -0.002393034 0.000690696 -0.000292556 -0.000895865 0.002373645 -0.000854945 0.000289508 0.002017283 0.005742058 -0.003429791 0.008555935 -0.000997808 0.006612116 -0.008174958 0.026714589 0.000430190 0.015440601 0.006873019 -0.039156876 0.003032333 -0.033630347 0.010515231 0.002690636 -0.005173567 0.000515984 0.000367082 0.007037259 -0.003344494 -0.000266661 0.007238932 -0.023442461 0.003809146 0.021887293 0.013623823 -0.004565490 -0.008719898 -0.010910788 0.003184372 -0.000458433 0.015964534 -0.002604287 0.003801950 0.001076650 0.012715011 0.000526038 -0.002977361 -0.013049092 0.006590851 -0.001036362 0.008710706 0.004481937 -0.003980005 -0.009350613 0.012517159 -0.005600620 -0.000514692 0.000609856 -0.004015216 -0.007008446 -0.005563711 -0.003799111 0.002601674 0.000028452 0.003672847 0.005457950 0.004078576 -0.006828951 0.000398964 -0.004182712 0.003011377 -0.005388004 -0.000203143 0.003624352 0.005599560 0.006166565 0.002517815 0.002604977 0.002439400 -0.007943992 -0.012186074 0.000051097 -0.004955739 -0.013413576 0.003555175 0.005284596 -0.000118660 -0.007059794 -0.003417493 -0.000034145 -0.007887767 -0.000269208 0.000131576 -0.006263939 0.005094981 -0.000093967 0.003927058 -0.004816716 0.000256633 0.005978654 0.000486872 -0.000855579 -0.004300744 0.002689091 0.003666998 -0.005104889 0.001566005 -0.003136034 0.003675803 -0.000390677 0.005548571 0.002260009 -0.002206108 -0.005768170 0.006175979 -0.002722634 -0.000282808 0.071335718 0.013556667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.489688920377 -919.489707360046 -0.000018439668 -919.489707008692 0.000000351354 -919.489707417721 -0.000000409029 -919.489707469436 -0.000000051715 -919.489707486632 -0.000000017196 -919.489707488071 -0.000000001439 -919.489707488135 -0.000000000064 -919.489707488140 -0.000000000005 -919.489707488 9 9.147752651927e+02 -5.276341576382e+03 1.873009784812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.729924 -14.066381 -14.047524 -9.972254 -9.949176 -9.943454 -9.925963 -9.916957 -9.916800 -9.916553 -9.912476 -9.912129 -9.907931 -9.906803 -9.906569 -9.906275 -9.905048 -9.904722 -9.900814 -9.900395 -9.898171 -9.897313 -0.948135 -0.921466 -0.798250 -0.786304 -0.765708 -0.728812 -0.711109 -0.704936 -0.676503 -0.667855 -0.658223 -0.635752 -0.593445 -0.578038 -0.560532 -0.554366 -0.528089 -0.526009 -0.513235 -0.495654 -0.485467 -0.467576 -0.443133 -0.432090 -0.424874 -0.417888 -0.416933 -0.404820 -0.400886 -0.394275 -0.388378 -0.385093 -0.374827 -0.372018 -0.363613 -0.358765 -0.356136 -0.344127 -0.333113 -0.328208 -0.324317 -0.322041 -0.307434 -0.305417 -0.302722 -0.302046 -0.298097 -0.294561 -0.285765 -0.243948 -0.229955 -0.226326 -0.221995 -0.200648 -0.193977 -0.187643 -0.096128 -0.055631 -0.038862 -0.029832 -0.015306 0.039463 0.064622 0.073419 0.085568 0.088449 0.093541 0.096913 0.097622 0.105590 0.109154 0.123916 0.124947 0.130142 0.130956 0.134692 0.135161 0.141869 0.143892 0.156831 0.158042 0.169621 0.172951 0.178049 0.183012 0.186182 0.186339 0.192125 0.199440 0.204146 0.206612 0.209507 0.214519 0.217960 0.221628 0.231202 0.236031 0.239319 0.254252 0.257138 0.263897 0.273820 0.278733 0.282086 0.285969 0.286784 0.289253 0.297814 0.308653 0.313114 0.313497 0.321304 0.323294 0.331790 0.338746 0.341181 0.350611 0.353771 0.360993 0.365612 0.369847 0.373073 0.377239 0.380142 0.387159 0.390477 0.393948 0.396620 0.399894 0.406905 0.413728 0.415303 0.427774 0.433330 0.434959 0.438166 0.443036 0.450397 0.454596 0.461034 0.465182 0.467119 0.476968 0.488445 0.491159 0.497000 0.507488 0.512656 0.530212 0.540658 0.545664 0.563625 0.574551 0.595283 0.613692 0.616858 0.626050 0.636399 0.641730 0.646372 0.654697 0.667219 0.701530 0.711110 0.730191 0.757147 0.760496 0.770115 0.794574 0.800875 0.809790 0.825308 0.852075 0.877273 0.900527 0.908291 0.920963 0.926742 0.929260 0.932875 0.935915 0.961569 0.966334 0.977741 0.989976 0.999283 1.025230 1.033971 1.038616 1.060412 1.070426 1.081816 1.085252 1.093286 1.112277 1.122216 1.128518 1.140210 1.154086 1.171432 1.180273 1.201467 1.230376 1.239803 1.249442 1.261528 1.316246 1.327782 1.343441 1.379157 1.425176 1.436008 1.483926 1.501990 1.580096 1.712092 22.272076 22.428683 22.461663 22.504156 22.548282 22.555478 22.565051 22.577806 22.587139 22.624186 22.643828 22.645679 22.652966 22.679581 22.692039 22.714267 22.749978 22.774718 22.804427 31.409611 31.561054 41.573321 29.117568 22.047592 22.046322 15.955913 15.957960 15.957927 15.952999 15.955196 15.953266 15.957755 15.957854 15.958140 15.954006 15.955729 15.955475 15.956350 15.954604 15.954617 15.953951 15.954038 15.953582 15.953939 2.009067 2.572024 1.725526 1.488453 1.507153 1.591500 1.465709 1.611524 1.582333 1.628654 1.700849 1.660465 1.461670 1.647805 1.501769 1.442266 1.523902 1.534348 1.379201 1.398152 1.152203 1.100692 1.226538 1.168889 1.328768 1.185948 1.246345 1.296865 1.145103 1.303652 1.363258 1.382814 1.182319 1.312580 1.196843 1.278187 1.239470 1.958385 1.098199 1.152537 1.538233 1.287472 1.201260 1.334711 1.352393 1.262443 1.527281 1.417959 1.444954 1.241830 1.894389 1.133558 1.164903 1.412013 1.672075 2.385411 1.918522 1.558477 1.351921 1.404966 1.591370 1.775345 1.728438 1.254444 1.095622 1.058872 1.194313 1.172076 1.649107 1.144514 1.220469 1.599062 1.467384 1.352685 1.386842 1.291659 1.351767 1.372046 1.334358 1.437246 1.288255 1.279788 1.362440 1.263626 1.317725 1.523555 1.467145 1.394034 1.299667 1.265932 1.407540 1.282754 1.144193 1.050826 1.226852 1.490864 1.592178 1.233332 1.231582 1.602241 1.252596 1.612308 1.453673 1.611933 1.924846 1.498635 1.374644 1.558264 1.409767 1.628158 1.503815 1.964472 1.621213 1.399681 1.358642 1.358977 1.383578 1.389044 1.822891 1.708963 2.241496 1.898265 1.534210 1.569351 1.544727 1.738937 1.787413 2.086957 1.779933 2.270781 2.071658 1.905886 2.056694 2.561784 1.822568 2.047241 1.862748 2.165795 1.895407 2.183172 2.152711 2.194420 1.887953 2.069517 1.838431 1.947962 2.058658 2.085814 2.212715 2.434345 1.871987 2.260704 2.108118 2.076400 1.871757 2.815131 2.511960 2.577809 2.777424 2.918584 2.396789 1.936322 2.250329 2.437440 2.339028 2.410764 2.123731 2.218438 2.405009 2.532062 2.374711 2.777504 2.522344 2.657824 2.847007 2.733042 2.862360 2.950579 2.793619 2.937094 2.879824 2.947919 2.832976 3.080632 2.963660 2.987493 2.917636 3.074397 2.798462 2.823472 2.936610 2.847681 2.802221 2.632706 2.758076 2.710031 2.671776 2.741720 2.801910 2.550707 2.799719 2.730769 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1.17439 0.81391 0.75310 0.58081 0.95650 0.82011 0.83174 0.10932 0.16427 0.12721 1.17440 0.81396 0.75296 0.57582 0.91472 0.83798 0.85252 0.04141 0.20185 0.20571 1.17437 0.81396 0.74748 0.57091 0.91481 0.84844 0.85401 0.04087 0.22042 0.22666 1.17437 0.81398 0.74774 0.57933 0.93960 0.83867 0.83975 0.16065 0.15648 0.15565 1.17439 0.81401 0.75154 0.56014 0.90697 0.77259 0.93147 0.04915 0.23369 0.19981 1.17439 0.81401 0.75155 0.55910 0.92834 0.77077 0.91192 0.14398 0.23310 0.10655 1.17442 0.81413 0.75472 0.52747 0.92432 0.76621 0.91352 0.11096 0.22225 0.02841 1.17442 0.81413 0.75462 0.52676 0.90749 0.76716 0.92943 -0.02565 0.23792 0.15031 1.17442 0.81416 0.75572 0.53115 0.92651 0.76914 0.90534 0.12196 0.23524 0.00763 0.51259 0.28828 0.51453 0.25921 0.51216 0.27472 0.51254 0.27792 0.51265 0.28023 0.51193 0.27727 0.51471 0.25508 0.50952 0.26359 0.51204 0.27681 0.51255 0.24583 0.51007 0.26636 0.51063 0.20580 0.50939 0.21399 0.51697 0.24917 0.51653 0.24568 0.51658 0.24279 0.51674 0.24435 0.51613 0.25803 0.51622 0.25887 0.51590 0.25476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N 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 -0.255714 -0.090484 0.016337 -0.403011 -0.389610 -0.380238 -0.375361 -0.361659 -0.373588 0.071677 0.274800 0.362339 0.336205 -0.331367 -0.371327 -0.411932 -0.406227 -0.393748 -0.393708 -0.236390 -0.236582 -0.241275 0.199128 0.226259 0.213119 0.209543 0.207114 0.210801 0.230212 0.226895 0.211141 0.241618 0.223564 0.283568 0.276624 0.233854 0.237794 0.240631 0.238912 0.225835 0.224909 0.229339 0.00000 -1.57762868e+00 -1.56713923e+00 -1.06313023e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0099 -3.9833 -2.7022 6.2648 -84.2627 -136.4506 -131.5480 8.0659 1.2599 -2.5107 33.1577 -19.0302 -14.1275 8.0659 1.2599 -2.5107 -77.0414 29.0830 -97.1208 -13.0455 -27.5829 -3.3272 33.8138 -13.1590 -40.1343 23.4738 -11979.7671 -1264.1387 -1414.0429 -355.2092 496.7798 -202.5648 -490.3398 567.6584 -474.8759 -2544.2211 -2381.0265 -490.8160 -34.0906 250.7396 -93.1117 0 -919.4897075 6.177E-9 6.967E-6 24.6519471,-14.1484788,-10.5034684,5.9967808,0.93672,-1.8666232 C01 [X(C19H20N2O1)] -1.5776287 -1.5671392 -1.0631302 @ 0.000005024 0.000003119 -0.000012247 0.000004808 0.000002573 -0.000022397 0.000002041 -0.000010688 0.000026087 -0.000012741 -0.000005893 0.000004730 -0.000009293 -0.000003767 0.000000739 0.000006176 -0.000003276 -0.000002329 -0.000005099 0.000004206 0.000018554 -0.000001837 0.000005250 0.000006352 -0.000001858 -0.000002349 -0.000022784 -0.000006556 0.000014696 0.000002042 0.000010988 -0.000016990 0.000002148 -0.000020717 0.000001996 0.000002928 0.000016729 -0.000006299 -0.000006803 -0.000012419 0.000020310 -0.000007068 -0.000003951 -0.000000896 0.000006983 0.000014109 -0.000005364 0.000000817 0.000004911 0.000005646 -0.000007266 -0.000010085 -0.000001274 0.000003103 -0.000004229 0.000004276 0.000002390 0.000004725 -0.000000208 0.000000519 0.000001544 -0.000004774 -0.000000528 -0.000002423 -0.000000491 0.000002659 0.000005301 0.000001915 0.000001774 0.000001893 -0.000001919 0.000003990 0.000008067 -0.000000382 -0.000001398 0.000001608 0.000002900 -0.000001433 0.000003385 0.000000258 0.000002261 -0.000004165 0.000000391 0.000000657 -0.000005033 0.000001525 -0.000007984 0.000001591 0.000004670 -0.000004090 0.000002182 -0.000003172 0.000001743 0.000000417 -0.000000549 0.000003240 0.000004729 0.000002039 0.000003345 -0.000000736 -0.000005667 0.000003280 0.000001055 0.000004319 -0.000004411 -0.000003545 0.000000601 0.000000641 0.000000087 0.000000639 0.000000048 0.000001306 0.000002424 -0.000001231 0.000001572 -0.000003347 -0.000001189 -0.000000209 0.000000306 0.000000461 0.000000130 -0.000004179 0.000001187 0.000000520 -0.000002573 0.000000480 272.2160999999998 AuxInfo=1/0/N:22,4,20,21,5,6,18,19,16,17,14,15,7,8,9,13,12,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:42O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;;s12;s11;s11;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000033071 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:22,4,20,21,5,6,18,19,16,17,14,15,7,8,9,13,12,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:42O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;;s12;s11;s11;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10244.inp" -scrdir="/scratch/" chk=000033071-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033071 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 16 14 14 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 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 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 2 2 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 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| 0.000181 0.000045 0.073176 0.026553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.934740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.0668089725 260 608 260 78 78 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:22,4,20,21,5,6,18,19,16,17,14,15,7,8,9,13,12,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:42O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;;s12;s11;s11;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695986 0.000000 3.582714 1.360102 0.000000 7.454229 2.919066 4.274502 0.000000 6.466982 2.501868 3.768705 1.544239 0.000000 7.176964 2.502262 3.676609 1.545155 2.524879 0.000000 5.033550 1.485013 2.515909 2.562735 1.545563 2.977528 0.000000 5.937538 1.481997 2.385753 2.534425 2.953396 1.540293 2.540504 0.000000 2.342992 2.354552 1.329650 5.170349 4.334817 4.836036 2.909632 3.629589 0.000000 1.283501 3.735889 2.482045 6.615261 5.804499 6.148378 4.386408 4.850798 1.479226 0.000000 2.410263 4.447704 3.088564 7.356478 6.774336 6.599199 5.434444 5.232738 2.646348 1.506189 0.000000 5.081221 6.707092 5.441770 9.435580 9.151126 8.347829 7.950506 7.026862 5.410188 4.377471 2.874119 0.000000 6.534862 8.033277 6.819703 10.658206 10.480744 9.471229 9.335602 8.200684 6.878323 5.867281 4.364243 1.490128 0.000000 3.730474 4.241241 2.991991 6.998608 6.682047 5.990776 5.505742 4.658255 3.171288 2.598708 1.422108 2.470144 3.835696 0.000000 2.781175 5.850246 4.491338 8.765313 8.136900 8.019909 6.761289 6.638982 3.888131 2.494980 1.423346 2.462261 3.829644 2.441017 0.000000 4.865456 5.509110 4.334433 8.132140 7.951215 6.981510 6.842921 5.701587 4.577126 3.872752 2.457374 1.422215 2.537053 1.408310 2.808812 0.000000 4.184653 6.822579 5.475961 9.690266 9.204111 8.780827 7.885253 7.404830 5.099134 3.805404 2.462565 1.424416 2.539159 2.820739 1.404273 2.435605 0.000000 7.186663 9.145002 7.891528 11.822760 11.620619 10.685165 10.392697 9.347642 7.827933 6.694822 5.240288 2.534902 1.423037 4.955993 4.417318 3.769994 3.038512 0.000000 7.522995 8.419772 7.320362 10.854033 10.796128 9.547582 9.801824 8.422273 7.570925 6.728252 5.241300 2.536158 1.423172 4.423181 4.950865 3.038938 3.773420 2.440154 0.000000 8.590502 10.407012 9.189007 13.007961 12.881140 11.802376 11.698005 10.510346 9.193576 8.089127 6.620835 3.832816 2.466773 6.235316 5.815419 4.955435 4.424524 1.410894 2.819462 0.000000 8.873964 9.775516 8.703156 12.133740 12.142109 10.782713 11.176084 9.696155 8.975656 8.116855 6.621658 3.833662 2.466857 5.820578 6.230621 4.424460 4.958393 2.819446 1.410921 2.441919 0.000000 9.354592 10.697956 9.556820 13.158104 13.127548 11.854121 12.062042 10.674804 9.712495 8.724533 7.221802 4.347694 2.857566 6.606864 6.602052 5.227457 5.229023 2.450323 2.450395 1.414415 1.414497 0.000000 7.673962 3.284730 4.583614 1.109531 2.185817 2.183624 2.842692 2.798663 5.439115 6.869915 7.630411 9.718689 10.940587 7.313797 9.011411 8.443455 9.945615 12.029488 11.213373 13.220163 12.481793 13.435933 0.000000 8.441802 3.941331 5.289171 1.105477 2.187255 2.193712 3.518714 3.500498 6.174713 7.619648 8.353951 10.377606 11.567690 7.953211 9.768067 9.048845 10.674832 12.771541 11.680283 13.928833 12.934995 14.011610 1.780302 0.000000 6.563539 2.833086 3.964845 2.175929 1.107102 2.788298 2.172852 3.364301 4.500617 5.900008 6.821894 9.136468 10.445581 6.699173 8.173285 7.937239 9.212319 11.648140 10.676468 12.889026 12.017531 13.065497 3.094736 2.501260 0.000000 6.949000 3.437673 4.631585 2.197659 1.106202 3.497934 2.165345 3.954598 4.993729 6.450284 7.556028 10.059210 11.424837 7.599300 8.870786 8.909501 10.012318 12.522940 11.803152 13.812029 13.162554 14.114471 2.521576 2.542596 1.782226 0.000000 8.067453 3.441540 4.505799 2.198298 3.497660 1.105972 3.987030 2.166040 5.737600 6.982935 7.287500 8.773661 9.788309 6.532120 8.689047 7.377212 9.336788 10.994487 9.772387 12.036602 10.931012 12.014739 2.520862 2.548649 3.804060 4.361071 0.000000 7.263064 2.816735 3.855883 2.181777 2.785413 1.107229 3.361532 2.176581 4.978954 6.227887 6.622987 8.289519 9.384787 5.970226 8.033364 6.918342 8.757616 10.670003 9.358100 11.762368 10.585952 11.731685 3.097318 2.519800 2.590599 3.806158 1.785144 0.000000 4.431862 2.116302 2.691284 3.502222 2.174112 3.916568 1.103592 3.448842 2.604330 3.994906 5.221993 7.905188 9.340517 5.527194 6.460573 6.914184 7.678344 10.371556 9.873988 11.712111 11.273609 12.130210 3.870177 4.335331 2.427474 2.535298 4.977676 4.085669 0.000000 5.196739 2.133505 2.982443 2.921588 2.198574 3.508236 1.113573 2.934463 3.246853 4.648066 5.736177 8.273435 9.662106 5.892898 6.999977 7.221845 8.146787 10.622054 10.227727 11.940263 11.590756 12.390975 2.762347 3.909795 3.094657 2.454219 4.355349 4.144543 1.787853 0.000000 6.214894 2.127494 2.881462 2.837165 3.425898 2.178827 2.902865 1.113502 4.007982 5.177882 5.561358 7.312872 8.463623 5.040294 6.910283 6.040601 7.666399 9.508475 8.771459 10.665822 10.014091 10.902438 2.646974 3.836018 4.097485 4.251447 2.457396 3.090829 3.899588 2.865618 0.000000 5.939664 2.085672 2.429789 3.505641 3.919815 2.203933 3.434181 1.101849 3.759032 4.736225 4.801973 6.234964 7.317577 3.975944 6.178774 4.856765 6.776021 8.510303 7.438501 9.616833 8.682198 9.700924 3.836166 4.362913 4.134025 4.969572 2.562894 2.493850 4.184412 3.892650 1.788159 0.000000 2.448864 2.685464 2.152174 5.140974 4.060988 5.133298 2.631381 4.111134 1.102121 2.146194 3.557074 6.399934 7.882502 4.247041 4.637969 5.646695 5.945139 8.777227 8.618667 10.161283 10.024583 10.731452 5.375913 6.104307 4.268446 4.504362 6.112326 5.307211 2.009729 2.877402 4.439266 4.482320 0.000000 4.095619 3.344149 2.250037 5.986411 5.779062 4.918947 4.713743 3.621674 2.852321 2.831255 2.172654 3.457846 4.711558 1.091633 3.429804 2.175829 3.912297 5.896005 5.093195 7.115193 6.465200 7.366533 6.334049 6.920012 5.804336 6.748674 5.448976 4.903685 4.879330 5.165680 4.086168 2.899951 3.947505 0.000000 2.382818 6.304890 4.978868 9.213698 8.441284 8.621921 7.017191 7.253231 4.114800 2.637692 2.162163 3.460065 4.719266 3.423700 1.095028 3.903573 2.182209 5.104081 5.903329 6.477842 7.124993 7.378599 9.433111 10.223775 8.493502 9.070082 9.363253 8.657686 6.582138 7.193809 7.496326 6.922892 4.638591 4.321003 0.000000 5.841589 5.743077 4.735168 8.126212 8.135091 6.839699 7.167690 5.665955 5.236067 4.758886 3.443282 2.179837 2.749273 2.164614 3.904535 1.096075 3.432357 4.057132 2.766254 5.028266 4.058359 5.036578 8.451668 8.982574 8.106138 9.151068 7.091186 6.748839 7.371082 7.578581 6.011006 4.694609 6.333305 2.494859 4.999282 0.000000 4.805995 7.867250 6.512532 10.751997 10.220748 9.868643 8.875443 8.486255 6.034587 4.658889 3.448560 2.184066 2.755684 3.916240 2.164083 3.433270 1.095885 2.771490 4.063766 4.063714 5.035087 5.042831 10.994453 11.741944 10.223494 10.996514 10.430436 9.841654 8.611253 9.106951 8.724606 7.869756 6.801326 5.007844 2.508631 4.345612 0.000000 6.751205 9.128291 7.835061 11.881405 11.601311 10.845595 10.285924 9.436915 7.627420 6.407155 5.047786 2.747754 2.181848 5.028271 4.051762 4.055576 2.765816 1.095761 3.436048 2.170857 3.914853 3.438638 12.026123 12.875325 11.692199 12.442635 11.208387 10.902621 10.217819 10.429583 9.527288 8.690725 8.505948 6.029460 4.570583 4.554026 2.283806 0.000000 7.368445 7.804115 6.789899 10.123907 10.097585 8.778975 9.209043 7.757618 7.156323 6.468750 5.049875 2.749976 2.182171 4.058227 5.023605 2.768942 4.059918 3.436200 1.095929 3.915010 2.170994 3.438845 10.555087 10.895732 9.912034 11.132475 8.998875 8.508622 9.305525 9.720498 8.204014 6.743097 8.215502 4.560119 6.034137 2.281513 4.560183 4.346949 0.000000 9.202406 11.269930 10.030382 13.903725 13.756941 12.734153 12.523359 11.401216 9.963870 8.801893 7.376681 4.706921 3.454822 7.114053 6.455273 5.895089 5.089388 2.173359 3.915282 1.095864 3.437213 2.179943 14.069007 14.849960 13.804231 14.659411 12.969811 12.738319 12.520127 12.706232 11.497996 10.540226 10.894263 8.027023 6.997000 6.031512 4.558022 2.493023 5.010868 0.000000 9.667937 10.218118 9.230168 12.423078 12.507178 11.013844 11.647619 10.041539 9.605183 8.847239 7.378166 4.708270 3.455017 6.460499 7.109802 5.090609 5.898619 3.915290 2.173503 3.437173 1.095894 2.179960 12.819273 13.158526 12.328033 13.557674 11.099107 10.750460 11.783753 12.121078 10.410483 8.987448 10.667407 6.983558 8.036368 4.554158 6.038329 5.010740 2.493255 4.346355 0.000000 10.441145 11.743811 10.623186 14.152691 14.164205 12.819468 13.122292 11.670116 10.802466 9.820098 8.317441 5.443334 3.953206 7.686223 7.681566 6.298235 6.299596 3.443956 3.444057 2.183038 2.183157 1.095640 14.428525 14.987637 14.094599 15.162108 12.934522 12.687323 13.207569 13.451549 11.887271 10.676800 11.824910 8.419823 8.432625 6.043825 6.049705 4.343226 4.343456 2.515710 2.515752 0.000000 C19H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:22,4,20,21,5,6,18,19,16,17,14,15,7,8,9,13,12,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:42O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;;s12;s11;s11;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6221340 0.0967124 0.0850711 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= 14878 NPrTT= 75988 LenC2= 11737 LenP2D= 36623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.04D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -919.110419635324 -918.580459427283 0.529960208041 -919.197163477486 -0.616704050203 -919.455061014397 -0.257897536911 -919.456763210938 -0.001702196541 -919.487824491031 -0.031061280093 -919.489426398930 -0.001601907899 -919.489618264771 -0.000191865840 -919.489658195807 -0.000039931036 -919.489663896388 -0.000005700581 -919.489671407713 -0.000007511326 -919.489658818335 0.000012589378 -919.489672214925 -0.000013396590 -919.489672675356 -0.000000460431 -919.489672746709 -0.000000071353 -919.489672779202 -0.000000032493 -919.489672780051 -0.000000000849 -919.489672780149 -0.000000000097 -919.489672780159 -0.000000000010 -919.489672780 19 9.147754791728e+02 -5.276341836910e+03 1.873009875984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541574. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 9.52D+02 1.94D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 4.12D+02 3.08D+00. 126 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.20D+00 1.05D-01. 126 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.18D-04 1.78D-03. 81 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 7.99D-08 2.35D-05. 10 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 7.48D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.82D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 597 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.629 -8.406 242.266 6.331 9.564 121.641 641.966 11.184 576.841 17.440 25.146 209.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3489.200S Tue May 2 23:48:07 2017 -18.72992 -14.06637 -14.04751 -9.97225 -9.94918 -9.94345 -9.92595 -9.91695 -9.91680 -9.91655 -9.91247 -9.91213 -9.90793 -9.90681 -9.90658 -9.90628 -9.90506 -9.90473 -9.90082 -9.90039 -9.89817 -9.89731 -0.94813 -0.92146 -0.79824 -0.78631 -0.76571 -0.72881 -0.71111 -0.70494 -0.67650 -0.66786 -0.65822 -0.63575 -0.59345 -0.57804 -0.56053 -0.55437 -0.52809 -0.52601 -0.51324 -0.49565 -0.48547 -0.46758 -0.44313 -0.43209 -0.42488 -0.41789 -0.41693 -0.40482 -0.40088 -0.39427 -0.38838 -0.38509 -0.37483 -0.37202 -0.36361 -0.35877 -0.35613 -0.34412 -0.33311 -0.32821 -0.32432 -0.32204 -0.30743 -0.30542 -0.30272 -0.30205 -0.29810 -0.29456 -0.28576 -0.24395 -0.22995 -0.22633 -0.22200 -0.20065 -0.19398 -0.18764 -0.09613 -0.05563 -0.03887 -0.02983 -0.01530 0.03947 0.06462 0.07342 0.08558 0.08845 0.09354 0.09690 0.09762 0.10559 0.10916 0.12391 0.12494 0.13014 0.13096 0.13470 0.13515 0.14187 0.14389 0.15683 0.15804 0.16962 0.17295 0.17806 0.18301 0.18618 0.18634 0.19212 0.19945 0.20415 0.20663 0.20950 0.21451 0.21795 0.22161 0.23120 0.23603 0.23932 0.25428 0.25716 0.26388 0.27381 0.27872 0.28209 0.28596 0.28675 0.28924 0.29781 0.30865 0.31312 0.31348 0.32130 0.32329 0.33175 0.33871 0.34116 0.35060 0.35374 0.36100 0.36561 0.36986 0.37311 0.37721 0.38015 0.38712 0.39048 0.39394 0.39659 0.39988 0.40691 0.41371 0.41532 0.42777 0.43334 0.43495 0.43817 0.44303 0.45040 0.45462 0.46104 0.46519 0.46711 0.47698 0.48846 0.49117 0.49701 0.50749 0.51268 0.53021 0.54066 0.54570 0.56364 0.57456 0.59531 0.61373 0.61686 0.62605 0.63639 0.64174 0.64638 0.65469 0.66724 0.70153 0.71110 0.73026 0.75715 0.76049 0.77010 0.79456 0.80090 0.80983 0.82532 0.85208 0.87728 0.90052 0.90830 0.92097 0.92675 0.92927 0.93287 0.93591 0.96156 0.96634 0.97773 0.98997 0.99928 1.02526 1.03397 1.03859 1.06040 1.07042 1.08181 1.08525 1.09329 1.11227 1.12221 1.12850 1.14021 1.15409 1.17144 1.18029 1.20148 1.23042 1.23980 1.24944 1.26154 1.31620 1.32777 1.34339 1.37917 1.42516 1.43599 1.48389 1.50200 1.58009 1.71211 22.27207 22.42868 22.46167 22.50416 22.54828 22.55547 22.56505 22.57781 22.58714 22.62418 22.64383 22.64568 22.65297 22.67957 22.69204 22.71427 22.74998 22.77471 22.80443 31.40962 31.56107 41.57333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N 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 -0.255697 -0.090391 0.016325 -0.403056 -0.389326 -0.380271 -0.375753 -0.361553 -0.373385 0.071631 0.275006 0.362463 0.336200 -0.331587 -0.371386 -0.412091 -0.406293 -0.393704 -0.393762 -0.236383 -0.236572 -0.241238 0.199136 0.226231 0.213046 0.209527 0.207126 0.210809 0.230234 0.226941 0.211128 0.241572 0.223461 0.283588 0.276658 0.233892 0.237830 0.240615 0.238952 0.225831 0.224920 0.229326 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.255697 -0.090391 0.016325 0.022311 0.033247 0.037663 0.081422 0.091147 -0.149924 0.071631 0.275006 0.362463 0.336200 -0.047999 -0.094728 -0.178199 -0.168462 -0.153089 -0.154810 -0.010552 -0.011653 -0.011912 0.00000 -1.54350119e+00 -1.90407383e+00 2.60168770e-01 4.08628632e+02 -8.40562122e+00 2.42266001e+02 6.33142414e+00 9.56429832e+00 1.21641295e+02 -16.6268 -6.9868 -3.7325 -0.0007 0.0002 0.0004 4.9497 20.1500 35.1444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.0547 17.9279 34.9714 54.3555 58.2096 70.1878 98.9829 140.9147 151.6201 178.6060 198.0577 214.8308 242.7446 265.9115 297.6116 321.2539 348.7383 373.8804 395.8824 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