Gaussian 09 GINC-KIMIK2023 CBGUSER 000219458 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:12,10,7,6,5,11,9,8,4,3,2,1/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s4;s1s7;s6;s2s10;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19031.inp" -scrdir="/scratch/" chk=000219458.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219458 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 3 9 12 8 11 29 4 5 13 6 8 14 7 15 16 10 17 18 9 19 20 21 22 23 24 11 25 26 27 28 30 31 32 1.51 1.5001 1.4914 1.4956 1.4954 1.0261 1.5514 1.5519 1.1191 1.5418 1.5431 1.1212 1.5358 1.1051 1.1005 1.5336 1.105 1.1055 1.5408 1.1031 1.101 1.1144 1.1108 1.1042 1.1116 1.5378 1.1043 1.109 1.111 1.1118 1.102 1.0993 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 8 8 11 1 1 1 4 4 5 3 3 3 6 6 8 3 3 3 7 7 15 4 4 4 10 10 17 5 5 5 9 9 19 2 2 2 4 4 21 1 1 1 7 7 23 6 6 6 11 11 25 2 2 2 10 10 27 1 1 1 30 30 31 1 1 1 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 12 11 29 29 4 5 13 5 13 13 6 8 14 8 14 14 7 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 4 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 30 31 32 31 32 32 107.2543 111.8347 112.0063 112.2863 108.9203 109.1127 108.0861 107.9307 110.6486 114.3986 107.23 108.5549 110.3386 112.5327 107.486 110.6754 108.4784 107.1467 106.4668 110.9459 110.9848 110.5587 111.6484 106.3071 110.1108 110.2148 110.4546 109.8649 109.942 106.1828 104.9112 111.0142 111.8656 110.963 111.7184 106.4675 110.2093 107.1885 113.0883 108.8173 110.0709 107.3035 108.0328 112.5564 106.332 112.2111 110.6977 106.8663 110.931 110.4965 109.6372 109.9472 109.1528 106.57 109.6567 113.068 107.2954 109.7882 109.8056 107.1379 108.7829 115.0655 108.8312 108.4521 106.784 108.6149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 3 3 3 12 12 12 3 3 3 9 9 9 11 11 11 29 29 29 8 8 8 29 29 29 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 5 13 4 5 13 7 23 24 7 23 24 30 31 32 30 31 32 4 21 22 4 21 22 10 27 28 10 27 28 6 8 14 6 8 14 6 8 14 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 2 21 22 2 21 22 2 21 22 9 19 20 9 19 20 9 19 20 11 25 26 11 25 26 11 25 26 1 23 24 1 23 24 1 23 24 2 27 28 2 27 28 2 27 28 -117.3328 6.8901 125.5337 119.4966 -116.2805 2.3631 -19.2967 -143.7477 99.5665 103.7681 -20.6829 -137.3687 -176.9341 61.1863 -60.9425 62.6296 -59.25 178.6212 -58.5832 -176.8547 65.0905 -179.5511 62.1774 -55.8773 59.0754 -63.803 178.2886 179.9326 57.0541 -60.8542 -172.9854 62.8579 -54.875 66.7653 -57.3914 -175.1243 -53.6661 -177.8228 64.4443 7.9991 -112.3482 129.6935 128.3349 7.9876 -109.9707 -111.9728 127.6799 9.7216 179.7453 58.3829 -58.6385 -55.0353 -176.3977 66.5809 62.2456 -59.1167 -176.1381 179.8701 -62.8637 54.4623 55.8998 173.1659 -69.5081 -62.1966 55.0696 172.3955 -19.2121 100.7155 -140.5098 101.3845 -138.6879 -19.9132 -140.4837 -20.5561 98.2186 55.9806 178.1836 -64.6456 177.5515 -60.2455 56.9253 -65.9401 56.2628 173.4337 24.0077 148.6653 -92.0409 -95.954 28.7036 147.9974 145.4021 -89.9404 29.3535 -57.3891 67.4097 -175.0465 -179.9114 -55.1126 62.4312 63.5235 -171.6777 -54.1339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6074 LenP2D= 20860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.87D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00390 0.00478 0.00499 0.00556 0.00621 0.00764 0.01094 0.01334 0.02153 0.02320 0.02817 0.02914 0.03661 0.03788 0.04139 0.04266 0.04435 0.04476 0.04615 0.04892 0.05017 0.05204 0.05224 0.05530 0.05553 0.05992 0.06177 0.06249 0.06547 0.06623 0.06779 0.06898 0.07120 0.07270 0.07939 0.08008 0.08102 0.08453 0.08649 0.08788 0.08868 0.08960 0.10501 0.11904 0.12084 0.12821 0.14432 0.15381 0.15960 0.16062 0.16214 0.16342 0.18055 0.18518 0.20456 0.21197 0.23233 0.25180 0.26257 0.27242 0.27679 0.28265 0.28499 0.30004 0.30551 0.30994 0.31149 0.31836 0.31995 0.32093 0.32318 0.32422 0.32524 0.32673 0.32788 0.32956 0.33113 0.33140 0.33162 0.33214 0.33303 0.33466 0.33514 0.33630 0.33771 0.33959 0.34676 0.35128 0.43530 RFO step: Lambda=-6.36144778D-06. 1 2 3 0.00130970 0.00000114 0.00000000 0.00074508 0.00074508 0.00074508 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 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 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 2.82397 2.79980 2.77928 2.80008 2.79666 1.94249 2.92568 2.95783 2.12754 2.93121 2.92184 2.09806 2.95539 2.08523 2.08616 2.92521 2.09479 2.09748 2.91638 2.08650 2.08594 2.08586 2.11742 2.12117 2.08855 2.91862 2.09281 2.09228 2.12027 2.09007 2.08795 2.11866 2.08600 1.84049 2.00963 1.99589 1.97316 1.95863 1.96187 1.96987 1.81117 1.90711 2.03464 1.85749 1.88019 1.95260 1.98051 1.88849 1.91770 1.86700 1.85094 1.83903 1.95055 1.92182 1.93492 1.94997 1.86898 1.93596 1.92405 1.90807 1.92531 1.90399 1.86493 1.81073 1.97171 1.92381 1.95959 1.91240 1.88497 1.90750 1.91324 1.95706 1.90873 1.90326 1.87338 1.79263 1.95137 1.93428 1.92506 1.97867 1.88243 1.92836 1.92854 1.91299 1.91613 1.89421 1.88272 1.90924 1.96164 1.89995 1.89085 1.92479 1.87726 1.91302 1.97122 1.92691 1.88554 1.87926 1.88516 -2.85505 -0.63665 1.36516 1.21083 -2.85395 -0.85213 0.78326 -1.28052 2.90190 3.00888 0.94510 -1.15567 3.11505 1.01180 -1.10082 0.97909 -1.12416 3.04641 -1.07653 3.11491 1.03603 2.96538 0.87364 -1.20524 1.06445 -1.03663 -3.11441 -2.97914 1.20297 -0.87482 -3.14130 0.95996 -1.08898 1.04766 -1.13426 3.09998 -1.04953 3.05173 1.00279 0.23994 -1.86298 2.34530 2.41719 0.31426 -1.76064 -1.78098 2.39928 0.32438 3.11656 0.97881 -1.06631 -0.95033 -3.08807 1.14999 1.05140 -1.08634 -3.13147 -3.09007 -0.99555 1.04816 0.99256 3.08708 -1.15239 -1.01938 1.07513 3.11885 0.21761 2.34413 -1.82857 2.33078 -1.82589 0.28460 -1.86918 0.25734 2.36783 0.94360 3.06765 -1.14299 3.08062 -1.07852 0.99402 -1.15914 0.96491 3.03745 -0.60108 1.48114 -2.68913 -2.73567 -0.65344 1.45947 1.45304 -2.74792 -0.63501 -0.97487 1.16892 -3.06398 -3.10624 -0.96244 1.08784 1.12302 -3.01637 -0.96609 0.00014 0.00026 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00006 0.00000 0.00004 0.00005 -0.00051 0.00005 0.00014 -0.00002 0.00000 0.00000 0.00008 0.00001 0.00006 0.00000 0.00006 -0.00009 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00008 -0.00002 0.00001 0.00000 0.00013 -0.00013 -0.00003 -0.00006 0.00008 0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00005 0.00025 -0.00022 0.00002 0.00001 -0.00022 0.00015 0.00002 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00007 -0.00013 -0.00007 0.00010 -0.00012 0.00013 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00005 -0.00008 0.00005 -0.00010 0.00014 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00008 -0.00002 -0.00002 0.00002 -0.00003 0.00027 0.00017 0.00011 0.00016 0.00007 0.00001 -0.00023 -0.00005 -0.00007 -0.00020 -0.00002 -0.00004 0.00006 0.00005 0.00005 -0.00003 -0.00004 -0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00009 0.00014 0.00009 0.00005 0.00010 0.00005 -0.00003 -0.00007 -0.00013 -0.00001 -0.00005 -0.00011 0.00006 0.00002 -0.00004 0.00005 0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00003 0.00006 -0.00018 -0.00007 -0.00005 -0.00013 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00019 0.00002 0.00009 0.00024 0.00007 0.00014 0.00009 -0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00081 -0.00008 0.00005 0.00001 -0.00002 0.00011 0.00031 -0.00007 -0.00010 -0.00004 -0.00001 0.00059 0.00001 0.00009 0.00004 -0.00001 -0.00001 0.00004 0.00005 0.00003 0.00002 -0.00002 0.00007 0.00014 -0.00002 0.00001 -0.00002 -0.00006 0.00002 0.00002 -0.00002 -0.00007 0.00172 -0.00060 -0.00124 -0.00004 -0.00001 -0.00011 -0.00092 0.00224 -0.00035 -0.00135 0.00078 -0.00035 0.00000 -0.00005 -0.00010 -0.00004 0.00008 0.00012 0.00526 -0.00162 -0.00150 -0.00133 -0.00121 0.00052 0.00006 0.00005 -0.00010 -0.00002 0.00002 -0.00002 0.00492 -0.00178 -0.00057 -0.00180 -0.00105 0.00049 0.00005 -0.00008 -0.00005 0.00002 0.00003 0.00002 0.00289 -0.00078 -0.00078 -0.00044 -0.00109 0.00029 0.00008 0.00003 -0.00003 -0.00003 0.00000 -0.00006 0.00000 -0.00001 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0.00018 0.00015 0.00028 0.00034 0.00030 -0.00043 -0.00043 -0.00044 -0.00076 -0.00077 -0.00077 -0.00085 -0.00085 -0.00085 -0.00026 0.00020 -0.00027 -0.00017 0.00028 -0.00019 -0.00020 0.00025 -0.00022 -0.00017 -0.00011 -0.00019 -0.00012 -0.00006 -0.00014 -0.00039 -0.00034 -0.00041 -0.00012 -0.00002 -0.00015 -0.00009 0.00001 -0.00013 0.00014 0.00024 0.00010 0.00018 0.00078 0.00078 -0.00002 0.00057 0.00057 0.00010 0.00070 0.00070 0.00025 0.00015 0.00027 0.00011 0.00001 0.00013 0.00023 0.00013 0.00025 0.00000 -0.00007 0.00027 -0.00050 -0.00056 -0.00023 -0.00103 -0.00110 -0.00076 -0.00026 -0.00029 -0.00033 -0.00015 -0.00017 -0.00021 -0.00026 -0.00029 -0.00033 0.00009 0.00025 0.00007 -0.00001 -0.00002 0.00001 -0.00011 -0.00031 0.00009 0.00008 0.00007 -0.00001 0.00036 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00010 -0.00006 -0.00002 0.00000 0.00001 -0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00031 -0.00017 -0.00003 0.00000 0.00001 -0.00001 0.00012 -0.00002 -0.00013 -0.00014 0.00008 0.00007 -0.00005 0.00002 0.00017 -0.00005 -0.00004 -0.00006 -0.00007 -0.00011 0.00020 -0.00019 0.00019 -0.00001 -0.00002 -0.00004 -0.00003 0.00004 0.00001 0.00005 0.00018 0.00002 -0.00040 0.00009 0.00002 0.00008 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00007 0.00019 -0.00026 -0.00005 -0.00001 0.00003 0.00009 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00006 0.00006 0.00004 0.00001 -0.00117 -0.00127 -0.00126 -0.00077 -0.00087 -0.00086 -0.00004 -0.00001 0.00008 -0.00052 -0.00049 -0.00040 -0.00030 -0.00036 -0.00029 0.00029 0.00024 0.00030 -0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00001 0.00006 0.00008 0.00006 0.00006 0.00009 0.00007 -0.00113 -0.00104 -0.00110 -0.00110 -0.00101 -0.00107 -0.00116 -0.00108 -0.00113 0.00210 0.00243 0.00239 0.00215 0.00249 0.00245 0.00222 0.00256 0.00252 0.00000 0.00000 -0.00003 -0.00004 -0.00005 -0.00007 -0.00016 -0.00016 -0.00018 -0.00010 -0.00005 -0.00013 -0.00002 0.00003 -0.00004 0.00008 0.00013 0.00006 -0.00204 -0.00180 -0.00197 -0.00233 -0.00209 -0.00226 -0.00234 -0.00210 -0.00227 0.00012 0.00006 0.00011 0.00008 0.00002 0.00007 0.00017 0.00011 0.00016 0.00127 0.00107 0.00120 0.00108 0.00088 0.00101 0.00091 0.00071 0.00084 -0.00011 -0.00013 -0.00013 -0.00008 -0.00010 -0.00010 -0.00010 -0.00012 -0.00012 2.82406 2.80005 2.77935 2.80007 2.79665 1.94249 2.92557 2.95752 2.12762 2.93129 2.92191 2.09805 2.95576 2.08523 2.08614 2.92521 2.09478 2.09746 2.91628 2.08644 2.08592 2.08586 2.11743 2.12115 2.08850 2.91861 2.09280 2.09228 2.12029 2.09006 2.08792 2.11867 2.08601 1.84019 2.00946 1.99586 1.97317 1.95864 1.96185 1.96999 1.81116 1.90698 2.03450 1.85757 1.88026 1.95255 1.98054 1.88866 1.91765 1.86696 1.85088 1.83896 1.95044 1.92202 1.93473 1.95017 1.86897 1.93594 1.92401 1.90804 1.92534 1.90400 1.86498 1.81090 1.97174 1.92341 1.95968 1.91241 1.88504 1.90751 1.91327 1.95708 1.90875 1.90326 1.87331 1.79282 1.95111 1.93423 1.92505 1.97870 1.88252 1.92833 1.92855 1.91300 1.91609 1.89423 1.88275 1.90922 1.96163 1.89998 1.89085 1.92479 1.87726 1.91303 1.97117 1.92685 1.88560 1.87929 1.88517 -2.85622 -0.63792 1.36390 1.21006 -2.85482 -0.85300 0.78322 -1.28053 2.90198 3.00836 0.94461 -1.15607 3.11475 1.01144 -1.10111 0.97938 -1.12392 3.04671 -1.07654 3.11486 1.03604 2.96538 0.87360 -1.20523 1.06451 -1.03654 -3.11435 -2.97908 1.20306 -0.87475 3.14076 0.95892 -1.09007 1.04656 -1.13528 3.09892 -1.05069 3.05065 1.00166 0.24204 -1.86055 2.34769 2.41934 0.31675 -1.75820 -1.77875 2.40185 0.32690 3.11655 0.97881 -1.06633 -0.95038 -3.08812 1.14992 1.05124 -1.08650 -3.13165 -3.09017 -0.99560 1.04804 0.99255 3.08711 -1.15243 -1.01930 1.07526 3.11891 0.21557 2.34232 -1.83054 2.32845 -1.82798 0.28234 -1.87152 0.25524 2.36556 0.94372 3.06772 -1.14288 3.08070 -1.07850 0.99409 -1.15897 0.96502 3.03761 -0.59981 1.48221 -2.68793 -2.73458 -0.65256 1.46048 1.45395 -2.74721 -0.63417 -0.97498 1.16879 -3.06411 -3.10631 -0.96254 1.08775 1.12292 -3.01650 -0.96621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000513 0.000082 0.007025 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.248365e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 3 9 12 8 11 29 4 5 13 6 8 14 7 15 16 10 17 18 9 19 20 21 22 23 24 11 25 26 27 28 30 31 32 1.4944 1.4816 1.4707 1.4817 1.4799 1.0279 1.5482 1.5652 1.1258 1.5511 1.5462 1.1102 1.5639 1.1035 1.1039 1.548 1.1085 1.1099 1.5433 1.1041 1.1038 1.1038 1.1205 1.1225 1.1052 1.5445 1.1075 1.1072 1.122 1.106 1.1049 1.1211 1.1039 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = -0.0005|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 9 8 8 11 1 1 1 4 4 5 3 3 3 6 6 8 3 3 3 7 7 15 4 4 4 10 10 17 5 5 5 9 9 19 2 2 2 4 4 21 1 1 1 7 7 23 6 6 6 11 11 25 2 2 2 10 10 27 1 1 1 30 30 31 1 1 1 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 12 11 29 29 4 5 13 5 13 13 6 8 14 8 14 14 7 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 4 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 30 31 32 31 32 32 105.4526 115.1431 114.3559 113.054 112.2212 112.4066 112.8652 103.7726 109.2696 116.5763 106.4264 107.727 111.8755 113.4749 108.2026 109.8761 106.971 106.0509 105.3685 111.7585 110.1122 110.8626 111.7253 107.0849 110.9222 110.2402 109.3243 110.312 109.0909 106.8525 103.7469 112.9709 110.226 112.276 109.5724 108.0006 109.2919 109.6207 112.1312 109.3621 109.0489 107.3369 102.7103 111.8055 110.8259 110.2979 113.3695 107.8552 110.4868 110.4973 109.606 109.7859 108.5304 107.8719 109.3915 112.3936 108.8592 108.3379 110.2821 107.559 109.6081 112.9425 110.4038 108.0333 107.6735 108.0115 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 9 12 12 12 3 3 3 12 12 12 3 3 3 9 9 9 11 11 11 29 29 29 8 8 8 29 29 29 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 5 13 4 5 13 7 23 24 7 23 24 30 31 32 30 31 32 4 21 22 4 21 22 10 27 28 10 27 28 6 8 14 6 8 14 6 8 14 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 2 21 22 2 21 22 2 21 22 9 19 20 9 19 20 9 19 20 11 25 26 11 25 26 11 25 26 1 23 24 1 23 24 1 23 24 2 27 28 2 27 28 2 27 -163.5826 -36.4772 78.2182 69.3755 -163.5191 -48.8237 44.8778 -73.3683 166.2665 172.3963 54.1503 -66.2149 178.4793 57.9719 -63.0723 56.0978 -64.4096 174.5462 -61.6809 178.4712 59.3602 169.9037 50.0558 -69.0552 60.9886 -59.3944 -178.4428 -170.6921 68.9249 -50.1236 180.0168 55.0016 -62.3938 60.0267 -64.9885 177.616 -60.1338 174.851 57.4556 13.7477 -106.7411 134.3757 138.4946 18.0058 -100.8774 -102.0424 137.4688 18.5857 178.5656 56.0819 -61.0949 -54.45 -176.9337 65.8895 60.2407 -62.2429 -179.4198 -177.0479 -57.041 60.0554 56.8697 176.8766 -66.027 -58.4063 61.6005 178.6969 12.4681 134.3085 -104.7693 133.5436 -104.6159 16.3063 -107.096 14.7444 135.6666 54.0645 175.7635 -65.4886 176.5065 -61.7945 56.9534 -66.4136 55.2854 174.0333 -34.4395 84.8632 -154.0757 -156.7421 -37.4394 83.6217 83.2531 -157.4442 -36.3832 -55.8561 66.9742 -175.5531 -177.9742 -55.1439 62.3288 64.3442 -172.8255 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 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2.652282 6.874657 5.962932 3.771184 2.596071 7.291786 7.343867 2.472896 3.084548 0.000000 6.274663 2.114628 5.447321 3.946524 6.034568 3.503942 7.277810 3.413572 7.538797 2.189272 1.106016 6.684099 5.981599 4.072052 5.448653 6.493435 4.353049 3.843103 8.197179 7.252726 4.228168 3.764721 8.164725 8.220585 2.541795 2.477328 1.797474 0.000000 4.962998 1.027919 4.658571 3.382333 5.278511 3.891968 6.111363 2.098619 6.222569 3.382904 2.099177 5.391742 5.504741 3.551548 4.715497 6.085281 4.915268 4.205768 7.153130 5.848583 2.395559 2.555917 7.058595 6.651178 4.242398 3.633714 2.560578 2.385952 0.000000 2.115299 5.526523 3.444007 4.119877 4.500821 5.583310 4.118589 4.467275 2.711608 6.522703 6.683073 1.104895 3.709725 3.830667 5.169647 5.261395 5.766182 6.112191 4.921766 4.416995 3.730312 5.068418 3.026529 2.586372 7.547616 6.389732 7.188040 7.495243 5.952124 0.000000 2.169221 5.535295 2.807109 3.580716 4.078785 4.756086 4.127856 4.525352 2.833395 5.816180 6.385262 1.121145 2.519748 3.180088 4.932516 4.526629 4.616700 5.390247 4.803363 4.803255 4.186114 5.181458 2.630899 3.297275 6.727563 5.610140 6.941368 7.229156 6.224383 1.801310 0.000000 2.124516 4.130238 2.799181 2.849084 4.236020 4.261271 4.485286 3.339787 3.428772 4.972420 5.213054 1.103863 3.054600 2.239918 4.746498 4.963304 4.478157 5.002440 5.431710 4.833612 2.820374 4.215119 3.780685 3.773662 6.019828 4.702300 5.883913 5.945480 4.688949 1.783216 1.800230 0.000000 1.7452715 0.5390510 0.4997037 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6072 LenP2D= 20807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.46D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.567245625887 -501.638367723380 -0.071122097492 -501.828672126107 -0.190304402727 -501.829199905385 -0.000527779279 -501.832166078146 -0.002966172761 -501.832210563235 -0.000044485089 -501.832220734216 -0.000010170981 -501.832409743280 -0.000189009064 -501.832409871786 -0.000000128505 -501.832410010983 -0.000000139197 -501.832410049358 -0.000000038375 -501.832410051184 -0.000000001826 -501.832410051264 -0.000000000080 -501.832410051286 -0.000000000023 -501.832410051266 0.000000000020 -501.832410051 15 4.993019742131e+02 -2.717182109928e+03 9.403942716907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14291541e-01 -7.27383922e-01 -7.29058333e-03 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 7 7 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 0.017341949 -0.006627697 0.013243542 0.002171221 -0.010863073 0.004139654 -0.007220209 0.010286709 -0.000498228 0.001015154 -0.000978299 0.005241050 -0.005396133 -0.007330835 -0.000097463 -0.001961315 0.002295021 0.001810008 0.008122646 -0.004190569 -0.001231783 0.000231405 0.015215364 -0.000491971 -0.007706569 0.007965198 -0.011903992 -0.006415759 -0.000169512 0.001966359 -0.005253360 0.011592388 -0.000476875 -0.009393207 0.010084206 -0.007540323 0.001260175 0.004111711 -0.004434102 0.001431798 -0.006798056 -0.003648167 0.000651617 0.000140016 0.000512349 0.000457292 -0.001837681 0.001343025 0.001202600 0.000369123 0.002425570 0.000165510 -0.002157129 -0.002509211 0.001368217 0.000689743 0.002288546 0.000548798 -0.000955142 -0.002565000 -0.001770319 -0.004267106 0.003159930 -0.001991484 -0.004403218 -0.001464578 -0.000443770 0.002252994 0.002565911 0.003020521 -0.003549627 -0.001011559 -0.002114731 -0.002067440 -0.000431102 0.001088182 0.000057783 -0.001900286 0.002213265 -0.005213217 -0.001061927 0.002224788 -0.001800065 0.000578673 -0.001693956 0.004654033 -0.004516740 0.001666000 0.001324176 -0.000271772 0.005857516 -0.007854667 0.004740901 -0.000677842 0.000024868 0.002039562 0.017341949 0.005038854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.841418542294 -501.844045371097 -0.002626828803 -501.844046241512 -0.000000870416 -501.844049749220 -0.000003507708 -501.844088845940 -0.000039096719 -501.844089106798 -0.000000260858 -501.844089118297 -0.000000011499 -501.844089171425 -0.000000053128 -501.844089172106 -0.000000000681 -501.844089172130 -0.000000000024 -501.844089172143 -0.000000000013 -501.844089172 11 4.991495800077e+02 -2.711146513643e+03 9.374305825727e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -13.977561 -13.965931 -9.914460 -9.908326 -9.907138 -9.902284 -9.898710 -9.886460 -9.885320 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15943 0.83082 0.83210 0.77201 0.92235 0.91422 1.16642 0.10899 0.06038 0.35141 1.15936 0.83103 0.83209 0.76044 0.89785 1.08726 1.05733 0.06309 0.32309 0.26878 1.17443 0.81399 0.72729 0.61025 0.85621 0.81873 0.89304 0.00176 -0.01041 0.13929 1.17432 0.81403 0.72307 0.58339 0.85809 0.89421 0.86845 0.00850 0.08705 0.02669 1.17430 0.81420 0.72354 0.63361 0.87183 0.88520 0.89978 0.13953 0.16116 0.18091 1.17430 0.81419 0.72136 0.63291 0.86102 0.88557 0.90890 0.06560 0.15424 0.24058 1.17431 0.81422 0.72581 0.62128 0.86473 0.87775 0.91144 0.12375 0.13364 0.19217 1.17433 0.81419 0.72719 0.66201 0.80873 0.92202 0.89698 0.06708 0.26759 0.16014 1.17437 0.81417 0.73455 0.61493 0.83629 0.86068 0.92285 0.11096 0.12077 0.19681 1.17430 0.81421 0.72450 0.61748 0.87095 0.91612 0.86748 0.12746 0.17151 0.09383 1.17435 0.81428 0.73151 0.62551 0.87522 0.86643 0.87833 0.14210 0.16871 0.13414 1.17428 0.81434 0.73359 0.69570 0.94787 0.83713 0.89652 0.22932 0.12462 0.19784 0.51432 0.29349 0.51582 0.26456 0.51655 0.26734 0.51687 0.27220 0.51534 0.27728 0.51471 0.27977 0.51459 0.28272 0.51505 0.26201 0.51441 0.23559 0.51350 0.31683 0.51163 0.31661 0.51717 0.25817 0.51403 0.29695 0.51223 0.28172 0.51186 0.31775 0.51725 0.27347 0.50836 0.23303 0.51311 0.26482 0.50809 0.30643 0.51406 0.25138 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 N N 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 -0.118135 -0.280314 -0.024585 -0.037803 -0.484058 -0.458670 -0.439097 -0.500247 -0.386381 -0.377860 -0.410593 -0.651212 0.192191 0.219623 0.216114 0.210927 0.207379 0.205526 0.202690 0.222939 0.250004 0.169674 0.171757 0.224653 0.189025 0.206046 0.170390 0.209285 0.258610 0.222072 0.185480 0.234567 0.00000 1.46126788e-01 -3.15932848e-01 8.65149490e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3714 -0.8030 0.0220 0.8850 -72.6556 -76.2884 -73.6413 1.6005 2.6873 -0.3484 1.5395 -2.0933 0.5538 1.6005 2.6873 -0.3484 -4.0094 5.3303 -7.1690 6.6151 0.7651 -7.6616 -8.0891 5.3192 -1.0871 3.3195 -2318.3136 -621.8169 -394.0859 21.9735 7.9766 30.3858 -7.8876 11.3645 -14.2330 -498.1767 -450.5983 -165.5960 -16.3076 3.3221 -8.7138 0 -501.8440892 9.361E-9 1.585E-4 1.1445697,-1.5562845,0.4117148,1.1899008,1.997938,-0.2590207 C01 [X(C10H20N2)] 0.1461268 -0.3159328 0.0086515 @ 0.000095882 0.000160911 0.000445356 0.000014540 0.000020341 -0.000025854 -0.000501105 -0.000103555 0.000207877 0.000022506 0.000016970 -0.000183027 0.000467864 0.000198308 -0.000430411 -0.000058778 0.000067261 -0.000008303 -0.000143706 -0.000457282 0.000398879 0.000008200 -0.000048846 -0.000001195 0.000350086 0.000067007 -0.000667106 0.000020567 -0.000004920 0.000011496 -0.000001245 -0.000005181 -0.000012990 0.000029644 -0.000091665 0.000187687 -0.000018456 -0.000030309 -0.000055057 0.000024353 0.000045127 0.000026310 -0.000143610 0.000251665 -0.000029345 0.000276473 -0.000115917 0.000062732 0.000012779 -0.000012381 -0.000011167 -0.000005609 -0.000015561 0.000020843 -0.000174412 -0.000102010 0.000304787 -0.000056359 0.000104237 -0.000038683 -0.000047483 0.000032011 -0.000016157 0.000023531 -0.000056572 -0.000015803 -0.000066328 0.000008656 -0.000064623 -0.000103415 0.000060275 -0.000060429 -0.000002018 0.000000234 -0.000014337 -0.000008217 0.000003071 -0.000017299 0.000008268 -0.000015752 -0.000004741 0.000003057 0.000001070 -0.000015216 -0.000004152 0.000002531 -0.000006911 0.000001189 -0.000011523 -0.000001001 -0.000012646 0.000048113 -0.000014653 -0.000011398 -0.000016311 0.000028344 148.12040000000002 AuxInfo=1/0/N:12,10,7,6,5,11,9,8,4,3,2,1/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s4;s1s7;s6;s2s10;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000219458 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:12,10,7,6,5,11,9,8,4,3,2,1/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s4;s1s7;s6;s2s10;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28673.inp" -scrdir="/scratch/" chk=000219458-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 000219458 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000640 0.000158 0.081423 0.020644 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.968368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.7222630460 160 368 160 47 47 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 32 32 32 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 0 148.12040000000002 AuxInfo=1/0/N:12,10,7,6,5,11,9,8,4,3,2,1/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s4;s1s7;s6;s2s10;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382043 0.000000 1.494382 3.869710 0.000000 2.535367 2.469821 1.548204 0.000000 2.407649 4.599328 1.565215 2.648608 0.000000 3.906262 2.902264 2.567579 1.551129 3.163339 0.000000 2.362837 5.594367 2.488629 3.802641 1.563927 4.638878 0.000000 3.033324 1.481740 2.587411 1.546169 3.239870 2.535236 4.123949 0.000000 1.481592 5.685328 2.368148 3.766456 2.444317 4.916134 1.543282 4.247265 0.000000 5.087975 2.468475 3.936320 2.552844 4.604289 1.547955 6.032527 2.945309 6.262226 0.000000 5.296138 1.479931 4.405138 2.952003 4.930435 2.540675 6.190491 2.470466 6.504392 1.544465 0.000000 1.470730 4.816491 2.502769 3.142068 3.764943 4.545957 3.735492 3.751587 2.481013 5.529875 5.838120 0.000000 2.147362 4.622317 1.125843 2.156446 2.188728 2.768687 3.081049 3.520062 2.767612 4.184822 4.986535 2.691291 0.000000 2.791317 2.649336 2.168745 1.110243 3.571774 2.154989 4.564625 2.138350 4.177390 2.754826 3.271900 2.834533 2.439715 0.000000 3.072923 4.133046 2.224411 2.716772 1.103455 3.035316 2.211930 2.870238 3.292323 4.282867 4.352784 4.458389 3.031310 3.789908 0.000000 3.252442 5.320264 2.203840 3.238784 1.103947 3.313407 2.223221 4.087858 3.110487 4.823790 5.401801 4.459856 2.313096 4.112547 1.775408 0.000000 4.191364 3.899642 2.790298 2.196476 3.455255 1.108513 4.922734 3.502774 5.085359 2.194600 3.506229 4.673313 2.524906 2.506455 3.608055 3.314160 0.000000 4.203744 3.339709 2.816532 2.185726 2.813617 1.109937 4.349590 2.817925 4.971891 2.179911 2.826469 5.127587 3.153074 3.078601 2.425649 2.850269 1.781616 0.000000 3.328692 6.615231 3.355755 4.737192 2.238921 5.384856 1.104128 5.162657 2.211938 6.842574 7.096721 4.589816 3.699223 5.506857 2.885689 2.417721 5.534082 4.987425 0.000000 2.798334 5.504557 3.117530 4.154351 2.204079 5.066381 1.103830 4.057436 2.177501 6.312797 6.198912 4.189441 3.936577 4.963920 2.356822 3.030884 5.549813 4.704714 1.786282 0.000000 2.664843 2.124218 2.808382 2.177299 3.566209 3.492421 4.053371 1.103791 3.906944 3.942757 3.417623 3.231118 3.792520 2.467853 3.362618 4.554247 4.342658 3.825771 5.151055 3.868921 0.000000 3.369110 2.168410 2.833835 2.185637 2.895304 2.818516 3.762230 1.120491 4.277249 3.366634 2.767358 4.409548 3.855280 3.072939 2.195409 3.747621 3.833660 2.642240 4.727380 3.531599 1.791914 0.000000 2.165772 6.419676 2.752513 4.250261 2.905091 5.240148 2.200804 5.032090 1.122476 6.661766 7.129508 2.742467 2.685165 4.545588 3.929574 3.213527 5.169917 5.350508 2.443833 3.084423 4.791134 5.134499 0.000000 2.140314 6.250401 3.346279 4.601339 3.412832 5.871754 2.226284 4.835107 1.105211 7.133720 7.223337 2.810963 3.808884 4.929197 4.113942 4.141610 6.114449 5.938888 2.757524 2.437491 4.274154 4.864364 1.800610 0.000000 6.025160 3.428396 4.754832 3.517302 5.221105 2.196183 6.729199 3.939749 7.097470 1.107467 2.183998 6.525986 4.891275 3.782643 4.842827 5.252062 2.553895 2.494261 7.437446 7.040404 4.983425 4.172159 7.432192 8.023332 0.000000 5.262409 2.735496 4.252947 2.837385 5.215756 2.184538 6.568673 3.364598 6.550590 1.107186 2.167520 5.404446 4.357236 2.582335 5.062079 5.460570 2.509118 3.094174 7.417615 6.908731 4.180252 4.057218 6.877851 7.387067 1.790236 0.000000 5.582728 2.171234 4.625279 3.381115 4.785232 2.824656 6.046053 2.771842 6.618296 2.175926 1.122000 6.362710 5.289169 3.987520 4.009330 5.209968 3.837326 2.652282 6.874657 5.962931 3.771184 2.596070 7.291785 7.343867 2.472896 3.084547 0.000000 6.274662 2.114628 5.447321 3.946524 6.034567 3.503941 7.277809 3.413572 7.538796 2.189271 1.106015 6.684098 5.981599 4.072052 5.448653 6.493434 4.353048 3.843102 8.197179 7.252725 4.228168 3.764721 8.164725 8.220584 2.541795 2.477327 1.797474 0.000000 4.962998 1.027920 4.658571 3.382334 5.278510 3.891968 6.111363 2.098619 6.222569 3.382903 2.099177 5.391742 5.504741 3.551548 4.715497 6.085281 4.915268 4.205768 7.153130 5.848583 2.395560 2.555917 7.058595 6.651178 4.242399 3.633714 2.560579 2.385952 0.000000 2.115300 5.526523 3.444007 4.119878 4.500821 5.583310 4.118590 4.467275 2.711608 6.522703 6.683074 1.104895 3.709725 3.830667 5.169648 5.261395 5.766183 6.112191 4.921767 4.416995 3.730312 5.068419 3.026529 2.586372 7.547617 6.389732 7.188041 7.495243 5.952125 0.000000 2.169220 5.535294 2.807108 3.580715 4.078785 4.756086 4.127856 4.525351 2.833394 5.816180 6.385263 1.121145 2.519748 3.180088 4.932516 4.526629 4.616700 5.390247 4.803363 4.803254 4.186113 5.181458 2.630898 3.297274 6.727563 5.610141 6.941368 7.229156 6.224384 1.801310 0.000000 2.124515 4.130237 2.799180 2.849084 4.236019 4.261270 4.485286 3.339787 3.428772 4.972420 5.213055 1.103863 3.054601 2.239917 4.746498 4.963304 4.478157 5.002440 5.431711 4.833612 2.820374 4.215119 3.780685 3.773662 6.019828 4.702299 5.883912 5.945480 4.688949 1.783217 1.800230 0.000000 C10H20N2 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 0 148.12040000000002 AuxInfo=1/0/N:12,10,7,6,5,11,9,8,4,3,2,1/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s4;s1s7;s6;s2s10;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7452716 0.5390510 0.4997037 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= 6328 NPrTT= 31188 LenC2= 6072 LenP2D= 20807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.46D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.585516113450 -501.654125064522 -0.068608951073 -501.839607992394 -0.185482927871 -501.840697642442 -0.001089650048 -501.844004758832 -0.003307116390 -501.844051280105 -0.000046521273 -501.844061021143 -0.000009741038 -501.844069025677 -0.000008004534 -501.844069280174 -0.000000254497 -501.844069364842 -0.000000084668 -501.844069427157 -0.000000062315 -501.844069428611 -0.000000001454 -501.844069428693 -0.000000000081 -501.844069428712 -0.000000000019 -501.844069429 14 4.991496851965e+02 -2.711146623745e+03 9.374306060739e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049456. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.04D+02 1.75D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 7.67D+00 3.42D-01. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 2.57D-02 1.27D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 5.12D-06 2.33D-04. 39 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 2.69D-10 1.18D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 1.02D-14 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.287 0.967 109.544 -2.026 -0.753 103.234 188.764 0.665 180.313 -2.657 -1.820 174.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1551.200S 2017-11-28T02:02:03.000+01:00 -13.97756 -13.96593 -9.91446 -9.90833 -9.90714 -9.90228 -9.89871 -9.88646 -9.88532 -9.88436 -9.88228 -9.88127 -0.83839 -0.81110 -0.71069 -0.69493 -0.67525 -0.62707 -0.59892 -0.56118 -0.54857 -0.51477 -0.49760 -0.46838 -0.44468 -0.42745 -0.41244 -0.39361 -0.38960 -0.38213 -0.37053 -0.35918 -0.34715 -0.34111 -0.33661 -0.32240 -0.31665 -0.30977 -0.29667 -0.28893 -0.28132 -0.27479 -0.26125 -0.25729 -0.25491 -0.15572 -0.15408 0.07307 0.08124 0.08438 0.09646 0.10522 0.10738 0.11401 0.12455 0.12741 0.13724 0.14102 0.14392 0.15307 0.15949 0.16038 0.16953 0.17563 0.18046 0.19042 0.19072 0.19630 0.20199 0.20377 0.21151 0.22334 0.22627 0.22832 0.24252 0.25024 0.25144 0.25437 0.26763 0.27392 0.28615 0.29811 0.30173 0.31891 0.32558 0.34066 0.34890 0.35409 0.35879 0.37495 0.37785 0.38518 0.39621 0.40991 0.41298 0.42532 0.44372 0.45175 0.46822 0.47747 0.48223 0.50181 0.50852 0.52540 0.53434 0.55425 0.56428 0.60017 0.61310 0.64718 0.68775 0.71977 0.79548 0.84850 0.85518 0.87150 0.88587 0.90034 0.91471 0.94931 0.95653 0.97624 0.98091 0.99684 1.01086 1.03662 1.04429 1.05532 1.07870 1.08674 1.11826 1.12051 1.14096 1.15057 1.15274 1.17638 1.19947 1.22366 1.22630 1.23911 1.26092 1.29667 1.31038 1.43026 1.47822 1.51973 1.52157 1.61683 22.47156 22.53945 22.58819 22.59265 22.62646 22.63275 22.67145 22.69565 22.69719 22.71972 31.52104 31.56517 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 N N 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 -0.118178 -0.280311 -0.024454 -0.037778 -0.484054 -0.458686 -0.439155 -0.500269 -0.386407 -0.377866 -0.410581 -0.651161 0.192161 0.219621 0.216100 0.210919 0.207379 0.205523 0.202702 0.222957 0.250016 0.169672 0.171766 0.224661 0.189027 0.206044 0.170377 0.209284 0.258605 0.222060 0.185468 0.234557 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.118178 -0.021705 0.167708 0.181843 -0.057036 -0.045784 -0.013497 -0.080580 0.010020 0.017204 -0.030919 -0.009077 0.00000 1.52752288e-01 -3.12773653e-01 1.13994179e-02 1.37287489e+02 9.67045723e-01 1.09544053e+02 -2.02593921e+00 -7.52817295e-01 1.03234284e+02 -15.9190 -8.8511 -0.0009 -0.0006 -0.0005 10.4652 42.7126 77.5239 100.9976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7712 77.4464 100.9049 157.7593 177.5258 221.1876 226.9934 250.7524 268.2048 312.9633 339.9670 393.5329 429.9211 453.1268 486.2912 555.8393 614.9672 621.1905 675.8235 758.6646 802.4039 846.2094 854.8475 873.4403 876.6138 917.9093 923.3880 936.3078 966.5441 985.0617 1025.8872 1045.7843 1052.7570 1066.7892 1102.9378 1107.3294 1123.0476 1134.6008 1138.7282 1154.2811 1160.3283 1185.4071 1198.0299 1210.7588 1223.4818 1236.8628 1261.1962 1267.9052 1274.4879 1285.6783 1295.3377 1300.9085 1319.7293 1326.5371 1338.0777 1339.4035 1355.5789 1359.9183 1382.9892 1432.6460 1444.7332 1454.4276 1459.8438 1463.2319 1464.9303 1469.1447 1472.8831 1479.7368 1481.3215 1489.5257 2784.1390 2829.4697 2830.6582 2848.4719 2848.6999 2957.5992 2971.5506 2983.2001 3008.1606 3017.9215 3019.3291 3023.3956 3028.6958 3034.7328 3048.6134 3053.8583 3060.5753 3077.9684 3086.0451 3450.0007 2.6800 2.8216 2.8371 2.7163 1.7733 1.4486 1.8492 2.2080 2.3831 2.6480 2.0188 2.3202 3.1008 2.4539 1.8260 3.1547 2.5929 2.2971 1.7922 2.0895 2.2856 2.1783 1.5853 1.9147 1.9418 2.1206 2.2486 2.0491 1.9009 1.8276 2.1722 1.9266 1.6365 1.6174 2.2189 1.2886 2.2016 1.5655 1.6375 2.4138 2.1246 1.5963 1.6840 1.3358 1.7684 1.8299 1.2874 1.2886 1.2896 1.3243 1.2281 1.2527 1.2890 1.4670 1.4330 1.4392 1.4837 1.4200 1.4680 1.1683 1.2997 1.1132 1.0992 1.0749 1.0803 1.0567 1.0920 1.0574 1.0781 1.0996 1.0803 1.0696 1.0712 1.0616 1.0666 1.0603 1.0810 1.0618 1.0598 1.0837 1.0822 1.0714 1.0880 1.0828 1.1032 1.0895 1.1038 1.1005 1.1050 1.0752 0.0028 0.0100 0.0170 0.0398 0.0329 0.0418 0.0561 0.0818 0.1010 0.1528 0.1375 0.2117 0.3377 0.2969 0.2544 0.5743 0.5778 0.5223 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