Gaussian 09 GINC-KIMIK2030 CBGUSER 000182808 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,17,18,12,16,4,5,7,8,11,15,13,14,9,10,6,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:36ONN2CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s3s9;s9;s6;s11;s13;s10s14;s3s12;s13;s14;s17;s18s19;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-600.inp" -scrdir="/scratch/" chk=000182808.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 000182808 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 16 14 14 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 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 7 8 4 5 6 10 16 7 21 22 8 23 24 9 12 25 26 27 28 10 11 15 13 29 16 30 14 17 15 18 31 32 19 33 20 34 20 35 36 1.4417 1.4422 1.5024 1.4984 1.442 1.4079 1.3181 1.537 1.1108 1.1129 1.5382 1.1119 1.1118 1.4607 1.373 1.1046 1.1042 1.1044 1.1043 1.4394 1.3992 1.4029 1.4044 1.093 1.441 1.085 1.4325 1.4446 1.402 1.4454 1.0921 1.0986 1.3628 1.0892 1.3626 1.0895 1.4384 1.0887 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 10 2 2 2 7 7 21 2 2 2 8 8 23 2 2 9 1 1 1 4 4 25 1 1 1 5 5 27 6 6 10 3 3 9 9 9 13 6 6 16 11 11 14 13 13 15 10 10 14 3 3 12 13 13 19 14 14 20 17 17 20 18 18 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 8 5 6 6 16 7 21 22 21 22 22 8 23 24 23 24 24 9 12 12 4 25 26 25 26 26 5 27 28 27 28 28 10 11 11 9 15 15 13 29 29 16 30 30 14 17 17 15 18 18 14 31 31 12 32 32 19 33 33 20 34 34 20 35 35 19 36 36 112.4626 110.3607 112.9671 115.2585 118.3639 108.0377 109.634 111.7637 110.501 109.9202 106.9987 107.7305 112.8747 108.7229 109.7644 110.0331 107.7031 116.795 123.9279 119.2059 110.4271 102.4402 109.082 112.137 111.9071 110.4202 110.5275 109.1092 102.4106 111.8227 112.124 110.4284 117.2147 123.9557 118.8006 121.8283 117.8918 120.2723 121.1207 119.5944 119.2744 119.4239 122.6968 117.8658 119.7294 121.4941 118.7764 119.5957 118.7648 121.6365 120.4056 118.9395 120.6523 123.8801 117.3999 118.7125 120.7187 118.0406 121.2406 120.6445 117.9462 121.4093 120.4879 121.3449 118.1672 120.6043 121.2644 118.1313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 16 16 10 10 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 12 12 2 2 9 9 6 6 11 11 6 6 10 10 3 3 9 9 9 9 29 29 6 6 30 30 11 11 17 17 11 11 14 14 13 13 18 18 13 13 15 15 13 13 33 33 14 14 34 34 17 17 35 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 25 26 5 27 28 7 21 22 7 21 22 8 23 24 8 23 24 9 12 9 12 9 15 12 32 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 10 11 10 11 16 30 16 30 3 15 3 15 13 29 13 29 14 31 14 31 14 17 14 17 3 32 3 32 15 18 15 18 19 33 19 33 10 31 10 31 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -58.6941 -178.2937 64.6814 59.0176 -64.3366 178.6324 -59.7304 179.7895 61.3227 169.607 49.1269 -69.3399 59.8026 -61.5438 179.0187 -170.7549 67.8987 -51.5388 -76.0093 107.0919 155.8361 -21.0627 0.1899 -178.8136 -1.9517 179.0639 57.7394 171.2975 -63.9814 177.6754 -68.7664 55.9546 -64.4536 49.1046 173.8256 -58.2227 63.5455 -171.7979 65.0437 -173.1881 -48.5314 -176.6004 -54.8323 69.8244 179.8257 -2.1629 -3.122 174.8893 178.4118 -2.956 1.5832 -179.7846 2.2974 -178.7224 -175.8203 3.1599 179.2773 -1.9083 -2.7409 176.0735 177.6025 -1.8107 -1.4172 179.1696 0.6005 -179.5217 -178.2177 1.6602 1.0662 -179.9618 -177.6317 1.3403 1.1957 -179.4256 -178.6854 0.6932 179.5681 -0.486 -0.553 179.393 -0.7616 178.6415 179.8782 -0.7187 -0.398 179.6596 178.9673 -0.975 0.0969 -179.9559 -179.8473 0.0998 -0.0608 -179.9816 179.8795 -0.0413 0.2172 -179.8595 -179.7316 0.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10349 LenP2D= 33762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.91D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.00639 0.00888 0.01221 0.01471 0.01639 0.01655 0.01672 0.01692 0.01748 0.01845 0.01884 0.01892 0.01924 0.01970 0.02011 0.02038 0.02048 0.02057 0.02067 0.02079 0.02181 0.02271 0.02326 0.02844 0.03336 0.04239 0.05008 0.05099 0.05430 0.05840 0.06210 0.06321 0.08551 0.08762 0.08975 0.09218 0.10811 0.11555 0.12099 0.13267 0.14478 0.15879 0.15979 0.15996 0.16000 0.16001 0.16004 0.16024 0.16102 0.16631 0.19499 0.21999 0.22382 0.22446 0.22578 0.22633 0.23900 0.24159 0.24559 0.24917 0.24942 0.27519 0.28163 0.28824 0.30684 0.31719 0.32267 0.32409 0.32504 0.32747 0.33190 0.33203 0.33253 0.33514 0.33838 0.34436 0.34528 0.34709 0.34880 0.34896 0.34943 0.35097 0.35499 0.35697 0.36877 0.37207 0.37431 0.38377 0.39131 0.39622 0.40058 0.41553 0.41947 0.43025 0.44653 0.45266 0.46754 0.49014 0.50168 0.53075 0.59296 RFO step: Lambda=-3.46858220D-07. 1 2 0.00068256 0.00000050 0.00000769 0.00000769 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 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 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 2.78392 2.78064 2.82230 2.80026 2.67417 2.64600 2.53609 2.90136 2.08034 2.10429 2.91118 2.10639 2.08773 2.76236 2.65348 2.08285 2.10133 2.09999 2.08332 2.76375 2.67171 2.67215 2.68102 2.07070 2.70700 2.06607 2.75642 2.72193 2.67665 2.72322 2.06944 2.07408 2.63090 2.07271 2.63009 2.07162 2.71857 2.07022 2.07022 1.91627 1.93682 2.07149 2.07287 2.03400 1.91916 1.92350 1.90604 1.93342 1.89989 1.88111 1.90613 1.94462 1.90710 1.90776 1.90576 1.89210 2.09657 2.13638 2.04958 1.93164 1.84083 1.91541 1.93991 1.92003 1.91458 1.95002 1.91545 1.84138 1.90931 1.93335 1.91332 2.05214 2.15694 2.07265 2.14738 2.05274 2.08250 2.12555 2.08404 2.07254 2.09493 2.11727 2.06890 2.08093 2.12953 2.07272 2.07600 2.07372 2.13306 2.12468 2.04826 2.10992 2.18108 2.02541 2.07589 2.10936 2.07352 2.10029 2.10857 2.07132 2.10330 2.10077 2.09812 2.08429 2.10106 2.09824 2.08388 -1.01487 -3.11456 1.10750 1.01877 -1.10225 3.12097 -1.00361 -3.13990 1.08001 2.78605 0.64976 -1.41352 0.98914 -1.12010 3.07273 -2.80109 1.37285 -0.71750 -1.04352 2.13795 2.79651 -0.30521 0.01967 -3.08566 -0.06531 3.12019 1.00978 3.04924 -1.10987 3.14019 -1.10354 1.02054 -1.07759 0.96187 3.08595 -1.00394 1.12062 -3.05150 1.12764 -3.03099 -0.91992 -3.08836 -0.96380 1.14727 3.05281 -0.14759 -0.12671 2.95607 -3.09142 -0.02011 0.08903 -3.12285 0.07596 -3.10248 -3.00975 0.09499 3.12319 -0.06855 -0.07786 3.01358 3.06345 -0.05081 -0.04328 3.12565 0.00826 -3.13763 -3.08351 0.05379 0.01008 3.10659 -3.06317 0.03334 0.04507 -3.12636 -3.09236 0.01939 3.12831 -0.00678 -0.01756 3.13054 -0.02670 3.08660 -3.13739 -0.02409 -0.00869 3.13607 3.10204 -0.03638 0.00464 -3.13649 3.13962 -0.00150 -0.00439 3.14112 3.13398 -0.00370 0.00662 -3.13885 -3.13543 0.00228 -0.00006 -0.00013 -0.00015 -0.00002 0.00006 0.00003 -0.00010 0.00004 -0.00003 0.00004 0.00007 0.00004 -0.00006 0.00003 0.00000 -0.00002 0.00004 0.00005 -0.00002 0.00001 0.00006 0.00001 0.00005 -0.00002 0.00006 0.00000 -0.00003 0.00006 0.00006 0.00005 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00008 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 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0.00021 -0.00003 -0.00018 0.00022 0.00000 0.00026 -0.00026 -0.00001 0.00026 -0.00025 -0.00008 -0.00019 -0.00031 -0.00013 0.00026 0.00019 0.00004 -0.00008 -0.00017 -0.00006 -0.00018 -0.00027 -0.00046 -0.00022 -0.00047 -0.00037 -0.00014 -0.00039 0.00107 -0.00032 0.00101 -0.00037 -0.00005 0.00039 -0.00029 0.00139 0.00023 0.00042 0.00041 0.00053 0.00072 0.00072 0.00013 0.00031 0.00031 0.00044 0.00036 -0.00002 0.00025 0.00017 -0.00020 0.00028 0.00020 -0.00018 -0.00097 -0.00101 0.00034 0.00030 0.00070 0.00009 -0.00064 -0.00126 0.00001 -0.00043 0.00004 -0.00040 0.00040 0.00002 0.00036 -0.00001 -0.00023 -0.00033 0.00019 0.00009 -0.00009 -0.00017 0.00027 0.00020 0.00066 -0.00105 0.00127 -0.00045 -0.00013 -0.00006 -0.00006 0.00001 0.00008 0.00012 0.00001 0.00005 0.00008 0.00018 0.00000 0.00010 -0.00005 -0.00001 0.00003 0.00006 0.00000 0.00005 -0.00004 0.00001 0.00006 0.00005 0.00002 0.00001 -0.00004 -0.00002 -0.00008 -0.00007 -0.00022 -0.00042 -0.00055 0.00005 0.00021 0.00013 -0.00028 0.00012 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0.00006 -0.00173 0.00027 -0.00153 -0.00048 0.00009 -0.00010 0.00174 0.00035 0.00014 0.00021 0.00045 0.00023 0.00030 0.00019 -0.00003 0.00004 0.00033 0.00065 0.00034 0.00030 0.00062 0.00031 0.00054 0.00086 0.00055 -0.00102 -0.00061 0.00069 0.00110 0.00050 0.00004 -0.00125 -0.00170 0.00018 -0.00041 -0.00021 -0.00080 0.00024 0.00010 0.00065 0.00050 -0.00012 -0.00037 0.00044 0.00019 -0.00012 -0.00019 0.00002 -0.00005 0.00101 -0.00088 0.00145 -0.00044 -0.00026 -0.00009 -0.00019 -0.00002 0.00008 0.00010 0.00002 0.00003 0.00009 0.00034 -0.00009 0.00016 0.00000 -0.00001 0.00018 0.00017 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00006 -0.00005 2.78370 2.78022 2.82175 2.80031 2.67438 2.64612 2.53581 2.90149 2.08029 2.10444 2.91146 2.10647 2.08758 2.76245 2.65335 2.08280 2.10142 2.10009 2.08331 2.76371 2.67181 2.67216 2.68111 2.07063 2.70725 2.06609 2.75623 2.72216 2.67675 2.72343 2.06942 2.07408 2.63079 2.07274 2.62998 2.07165 2.71886 2.07025 2.07026 1.91644 1.93676 2.07137 2.07293 2.03406 1.91920 1.92346 1.90625 1.93359 1.89969 1.88092 1.90601 1.94463 1.90695 1.90780 1.90584 1.89224 2.09642 2.13650 2.04967 1.93138 1.84077 1.91561 1.93994 1.92013 1.91457 1.95011 1.91577 1.84136 1.90910 1.93330 1.91320 2.05210 2.15701 2.07264 2.14738 2.05258 2.08265 2.12544 2.08426 2.07242 2.09492 2.11732 2.06884 2.08105 2.12938 2.07274 2.07603 2.07377 2.13298 2.12455 2.04828 2.11003 2.18107 2.02558 2.07566 2.10933 2.07323 2.10062 2.10852 2.07103 2.10363 2.10078 2.09850 2.08391 2.10106 2.09862 2.08350 -1.01490 -3.11445 1.10755 1.01862 -1.10241 3.12079 -1.00406 -3.14057 1.07946 2.78574 0.64924 -1.41392 0.98913 -1.12009 3.07265 -2.80132 1.37264 -0.71780 -1.04345 2.13621 2.79678 -0.30674 0.01919 -3.08557 -0.06541 3.12193 1.01013 3.04938 -1.10966 3.14063 -1.10331 1.02085 -1.07740 0.96185 3.08600 -1.00360 1.12127 -3.05116 1.12794 -3.03037 -0.91961 -3.08781 -0.96294 1.14782 3.05179 -0.14820 -0.12602 2.95717 -3.09092 -0.02006 0.08778 -3.12455 0.07614 -3.10289 -3.00996 0.09419 3.12343 -0.06846 -0.07721 3.01409 3.06334 -0.05117 -0.04284 3.12584 0.00813 -3.13782 -3.08349 0.05374 0.01109 3.10571 -3.06172 0.03290 0.04481 -3.12645 -3.09256 0.01937 3.12839 -0.00668 -0.01754 3.13057 -0.02662 3.08694 -3.13749 -0.02393 -0.00869 3.13606 3.10222 -0.03622 0.00464 -3.13646 3.13962 -0.00148 -0.00436 3.14114 3.13402 -0.00367 0.00659 -3.13887 -3.13549 0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000027 0.003879 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.755660e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 7 8 4 5 6 10 16 7 21 22 8 23 24 9 12 25 26 27 28 10 11 15 13 29 16 30 14 17 15 18 31 32 19 33 20 34 20 35 36 1.4732 1.4714 1.4935 1.4818 1.4151 1.4002 1.342 1.5353 1.1009 1.1135 1.5405 1.1147 1.1048 1.4618 1.4042 1.1022 1.112 1.1113 1.1024 1.4625 1.4138 1.414 1.4187 1.0958 1.4325 1.0933 1.4586 1.4404 1.4164 1.4411 1.0951 1.0976 1.3922 1.0968 1.3918 1.0963 1.4386 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0 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 7 4 4 5 10 2 2 2 7 7 21 2 2 2 8 8 23 2 2 9 1 1 1 4 4 25 1 1 1 5 5 27 6 6 10 3 3 9 9 9 13 6 6 16 11 11 14 13 13 15 10 10 14 3 3 12 13 13 19 14 14 20 17 17 20 18 18 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 8 5 6 6 16 7 21 22 21 22 22 8 23 24 23 24 24 9 12 12 4 25 26 25 26 26 5 27 28 27 28 28 10 11 11 9 15 15 13 29 29 16 30 30 14 17 17 15 18 18 14 31 31 12 32 32 19 33 33 20 34 34 20 35 35 19 36 36 109.7939 110.9719 118.6879 118.7669 116.5395 109.9597 110.2082 109.2079 110.777 108.8558 107.7797 109.2134 111.4184 109.2687 109.3066 109.1919 108.4096 120.1248 122.4054 117.4324 110.6747 105.4716 109.7448 111.1488 110.0099 109.6971 111.7277 109.747 105.5035 109.3952 110.7727 109.625 117.5788 123.5835 118.7543 123.036 117.6135 119.3183 121.785 119.4066 118.7476 120.0309 121.3106 118.5393 119.2284 122.0131 118.758 118.9461 118.8155 122.2153 121.7353 117.3565 120.8895 124.9668 116.0472 118.9395 120.8576 118.8039 120.3375 120.8121 118.6777 120.51 120.3654 120.2134 119.4211 120.3819 120.2205 119.3972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 16 16 10 10 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 12 12 2 2 9 9 6 6 11 11 6 6 10 10 3 3 9 9 9 9 29 29 6 6 30 30 11 11 17 17 11 11 14 14 13 13 18 18 13 13 15 15 13 13 33 33 14 14 34 34 17 17 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 25 26 5 27 28 7 21 22 7 21 22 8 23 24 8 23 24 9 12 9 12 9 15 12 32 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 10 11 10 11 16 30 16 30 3 15 3 15 13 29 13 29 14 31 14 31 14 17 14 17 3 32 3 32 15 18 15 18 19 33 19 33 10 31 10 31 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -58.148 -178.4512 63.455 58.371 -63.1541 178.8182 -57.5025 -179.9032 61.88 159.629 37.2283 -80.9885 56.6738 -64.177 176.0545 -160.4906 78.6587 -41.1098 -59.789 122.4954 160.2282 -17.4874 1.1272 -176.7954 -3.7422 178.7738 57.8559 174.7084 -63.5908 179.9195 -63.228 58.4727 -61.7413 55.1112 176.8119 -57.5214 64.2067 -174.838 64.6089 -173.6629 -52.7077 -176.9497 -55.2216 65.7337 174.913 -8.4565 -7.26 169.3706 -177.1254 -1.152 5.1008 -178.9258 4.3523 -177.7589 -172.4461 5.4427 178.9454 -3.9279 -4.4613 172.6654 175.523 -2.911 -2.4796 179.0863 0.4731 -179.7732 -176.6719 3.0817 0.5775 177.9945 -175.5067 1.9103 2.5824 -179.1273 -177.1793 1.111 179.2389 -0.3882 -1.0063 179.3665 -1.5301 176.8492 -179.7595 -1.3802 -0.4979 179.6837 177.7338 -2.0847 0.2657 -179.7075 179.8872 -0.086 -0.2513 179.9727 179.5638 -0.2122 0.3795 -179.8427 -179.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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8.568083 4.435936 3.836777 2.457939 2.320693 5.904351 5.468346 4.615188 4.553770 4.906237 0.000000 8.687726 5.915739 2.580832 6.430625 7.131042 4.649286 7.717727 8.303499 3.462247 2.149862 3.931823 4.802030 3.480640 2.190463 1.095099 3.915818 4.678879 2.761161 4.938795 4.144824 5.784853 6.840450 7.525834 7.072205 8.319854 7.613919 8.219754 9.234250 5.024936 5.856691 0.000000 7.285034 4.651147 2.073475 5.703992 4.972811 3.441435 7.060798 6.494697 3.894889 3.318437 5.297032 2.185909 6.099601 5.755234 4.477619 1.097557 7.524266 6.976586 8.444703 8.203540 5.842250 5.677351 4.909834 4.584580 7.874602 7.372289 6.809542 6.997739 5.954687 2.486126 4.574166 0.000000 6.354542 5.119789 6.330630 4.865540 6.417830 5.156452 5.041693 6.529803 4.141488 4.945891 2.731677 6.463729 2.190919 3.485536 4.662224 6.909703 1.096828 3.943134 2.164222 3.454587 4.064410 5.824663 7.228463 6.808569 5.342400 4.313710 6.027043 7.609814 2.493593 7.325718 5.631926 8.000596 0.000000 9.836274 7.381424 5.013549 7.595013 8.757971 6.384963 8.632303 9.658077 4.955390 4.142547 4.667011 6.930741 3.485193 2.189670 2.732777 6.299614 3.942551 1.096252 3.454993 2.165186 6.713804 8.165017 9.296008 8.825344 9.071062 8.316546 9.403365 10.692140 5.618760 8.022437 2.537000 7.063679 5.039377 0.000000 8.830321 7.427856 7.572589 7.184446 8.790985 7.191781 7.476760 9.009294 5.915681 6.213463 4.659136 8.357924 3.458452 3.952909 5.368412 8.467887 2.161809 3.439388 1.095513 2.195014 6.256720 8.045355 9.565264 9.109965 7.665107 6.790068 8.491386 10.091940 4.816051 9.336289 6.016354 9.506313 2.497499 4.349587 0.000000 10.300389 8.324054 7.064590 8.280549 9.747967 7.668775 8.965730 10.317887 6.220969 5.914144 5.372138 8.543869 3.953608 3.458424 4.659380 8.228503 3.439486 2.161500 2.194755 1.095515 7.305294 9.001654 10.418689 9.938158 9.248395 8.445697 9.906474 11.402890 5.987737 9.619063 4.857194 9.130025 4.348571 2.499745 2.514496 0.000000 0.5722563 0.2225825 0.1656891 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= 228 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10339 LenP2D= 33677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.14D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 229 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.770191441394 -840.842625003827 -0.072433562433 -840.943409190500 -0.100784186673 -840.514659324427 0.428749866072 -840.944618103745 -0.429958779318 -840.996056809126 -0.051438705381 -840.996311686478 -0.000254877353 -840.996365597971 -0.000053911493 -840.996367726543 -0.000002128572 -840.996542642787 -0.000174916244 -840.996542678703 -0.000000035916 -840.996542999822 -0.000000321119 -840.996543176150 -0.000000176328 -840.996543216774 -0.000000040624 -840.996543218929 -0.000000002156 -840.996543219039 -0.000000000110 -840.996543219058 -0.000000000018 -840.996543219066 -0.000000000008 -840.996543219 18 8.373847086992e+02 -4.861974178256e+03 1.730832868590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16173349e-01 -6.86534044e-01 2.79930095e-02 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 8 7 7 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 -0.017301733 -0.005398421 -0.007449461 -0.006398817 0.015346592 -0.005980547 0.022029940 0.001037909 -0.001756808 0.008330706 -0.009706849 0.000461331 0.005516539 -0.003438653 0.008519059 0.005124998 -0.028487737 0.002297770 -0.000384557 -0.000694008 -0.012452609 -0.008591051 0.005758282 0.002824942 -0.010009237 0.004200145 -0.000033300 -0.004865288 0.017819855 -0.000529437 -0.006186884 -0.008139811 0.000072003 -0.000860151 0.018412515 0.002991715 -0.000223925 -0.015157024 0.000425727 0.016390740 0.002335022 -0.002171763 0.001831415 0.005819160 0.000084539 -0.015626633 -0.000986008 0.001324993 -0.021473115 0.006215639 0.002070727 -0.011107614 0.019716497 0.000682059 0.021127340 -0.003167877 -0.001691394 0.008999862 -0.019822633 -0.000462025 -0.003801983 0.000619521 0.002794472 -0.001831337 0.001250065 0.002379581 -0.000663423 -0.001102071 -0.002673820 0.000336088 -0.001806703 -0.003576897 0.007343978 -0.000338110 -0.001307777 0.006635292 -0.001236174 0.000546709 0.003500802 0.001490908 0.005182954 0.002929590 0.003288562 0.006254245 -0.001212393 -0.000716319 0.001084500 -0.005782359 -0.000138585 0.000897467 -0.000505790 0.002299135 0.000248720 0.001078757 0.000007266 -0.000581129 -0.002692287 -0.004319153 0.000208043 0.003358212 0.003226394 -0.000300489 0.000522038 -0.004853455 0.000028103 0.004462281 0.000666125 -0.000412201 0.028487737 0.007835046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.005643019998 -841.005734750817 -0.000091730819 -841.005734639587 0.000000111229 -841.005833945110 -0.000099305523 -841.005833894982 0.000000050129 -841.005834261751 -0.000000366770 -841.005834368145 -0.000000106394 -841.005834484304 -0.000000116158 -841.005834484888 -0.000000000584 -841.005834485346 -0.000000000458 -841.005834485374 -0.000000000027 -841.005834485374 0.000000000000 -841.005834485 12 8.368115162468e+02 -4.844662897643e+03 1.722460358292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.772242 -14.032002 -13.987252 -9.961239 -9.954183 -9.954106 -9.943914 -9.943198 -9.938798 -9.933552 -9.925577 -9.922225 -9.920914 -9.912325 -9.911725 -9.911161 -9.911071 -9.909478 -9.908734 -9.904021 -0.946968 -0.878596 -0.853969 -0.794593 -0.747730 -0.728717 -0.718140 -0.701658 -0.678495 -0.654326 -0.644315 -0.606351 -0.592335 -0.569112 -0.553209 -0.542671 -0.520579 -0.498630 -0.486092 -0.471921 -0.444191 -0.437667 -0.433327 -0.426556 -0.418480 -0.416783 -0.407919 -0.398398 -0.391381 -0.378171 -0.374954 -0.372402 -0.367169 -0.362180 -0.347994 -0.341598 -0.336124 -0.333101 -0.327831 -0.304783 -0.296789 -0.287687 -0.278642 -0.271239 -0.251432 -0.226714 -0.219269 -0.200562 -0.198374 -0.177452 -0.096361 -0.049944 -0.040449 -0.006829 0.013646 0.037622 0.069771 0.080650 0.082672 0.086628 0.091829 0.101582 0.110407 0.119251 0.124178 0.127669 0.130931 0.131134 0.138107 0.139620 0.146473 0.155464 0.160367 0.161317 0.164960 0.175356 0.177310 0.184038 0.187858 0.196813 0.204319 0.218632 0.218937 0.226515 0.231834 0.246046 0.247956 0.252637 0.256855 0.263481 0.271135 0.276979 0.287103 0.292698 0.295905 0.301305 0.311262 0.313970 0.317154 0.329586 0.332304 0.338226 0.342849 0.349561 0.354943 0.359430 0.360891 0.366688 0.372231 0.373577 0.377011 0.384843 0.388870 0.394019 0.401816 0.402707 0.407794 0.413534 0.421171 0.429718 0.431802 0.437012 0.448470 0.456250 0.460389 0.469625 0.475779 0.506455 0.508381 0.526225 0.540611 0.554107 0.557901 0.567282 0.580638 0.586360 0.596783 0.614858 0.621300 0.633782 0.654175 0.664917 0.674942 0.691476 0.693637 0.736080 0.741647 0.762087 0.785002 0.789746 0.828463 0.835178 0.850040 0.880734 0.894964 0.903537 0.914186 0.919616 0.933994 0.938371 0.964116 0.977592 0.986793 0.988990 1.002947 1.015838 1.022726 1.035319 1.052867 1.066345 1.100369 1.111004 1.118514 1.127532 1.150696 1.159092 1.168768 1.187630 1.190466 1.198443 1.208137 1.232742 1.266000 1.292566 1.359394 1.420883 1.434483 1.457262 1.491829 1.497846 1.555482 1.699369 22.268998 22.445090 22.477750 22.509126 22.535354 22.562706 22.564856 22.591672 22.609614 22.634694 22.648171 22.685474 22.693176 22.734491 22.765275 22.778287 22.804979 31.556752 31.563792 41.511494 29.118239 22.047297 22.045991 15.955537 15.958184 15.958465 15.957225 15.956997 15.953594 15.954980 15.952628 15.953328 15.953460 15.952613 15.955353 15.954740 15.955799 15.954583 15.953402 15.952707 2.369142 1.854643 1.854055 1.512825 1.608745 1.635866 1.498525 1.625489 1.677138 1.672886 1.720603 1.563598 1.574033 1.601957 1.510383 1.375123 1.444536 1.514410 1.249312 1.174192 1.407858 1.279795 1.124360 1.467362 1.443475 1.363627 1.304522 1.313862 1.272319 1.536580 1.240469 1.099719 1.460820 1.168436 1.420133 1.405629 1.101618 1.180276 1.400776 1.585329 1.420949 1.306402 1.109766 2.004742 1.228280 1.228783 2.133031 1.663080 1.760060 1.491120 1.461871 1.477391 1.611563 1.462996 1.593876 2.015460 1.164193 1.383027 1.745915 1.239203 1.457534 1.245119 1.352907 1.341573 1.439352 1.250794 1.212443 1.271732 1.461644 1.474684 1.402837 1.583679 1.398253 1.338275 1.353451 1.439398 1.512301 1.321245 1.320874 1.488878 1.519685 1.289749 1.388866 1.204718 1.304292 1.574749 1.485768 1.600643 1.555262 1.407291 1.307993 1.590138 1.531764 1.739334 1.938372 1.580535 1.511611 1.526809 1.719988 1.692992 1.618385 1.761462 1.956316 2.061419 1.916549 1.883974 2.023310 1.536743 1.755038 1.669984 1.585948 1.808554 1.876787 1.959289 2.181512 1.869770 1.890678 2.180185 1.819548 1.827923 2.084212 1.921357 2.270682 2.251026 1.767510 1.836642 2.180362 1.862694 1.677038 1.941201 2.166216 2.700779 2.144403 2.112631 2.234172 2.679267 2.335106 2.480588 2.279856 2.407508 2.482139 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85934 0.95059 0.90214 1.05890 1.24765 1.09319 0.30029 0.41620 0.28174 1.15921 0.83101 0.81309 0.77154 0.96530 1.05577 1.03778 0.10445 0.23692 0.22130 1.15979 0.83026 0.88931 0.76297 1.03117 1.03620 0.84635 0.05698 0.13182 0.27729 1.17431 0.81414 0.73241 0.64685 0.96361 0.86256 0.81355 0.20538 0.08992 0.11151 1.17430 0.81419 0.73359 0.62821 0.80301 0.90971 0.93040 0.08537 0.11319 0.18853 1.17440 0.81392 0.76545 0.32204 0.88911 0.88913 0.78604 -0.10759 -0.11030 0.19403 1.17441 0.81415 0.74538 0.60510 0.74717 0.90594 0.93501 0.07862 0.11685 0.18451 1.17440 0.81412 0.74269 0.62661 0.96399 0.83965 0.78418 0.18833 0.09109 0.09824 1.17431 0.81375 0.74714 0.46818 0.90027 0.92342 0.79337 -0.12044 -0.19262 0.23049 1.17438 0.81378 0.75964 0.42980 0.93403 0.85989 0.78379 -0.00631 0.11102 0.21631 1.17432 0.81385 0.74498 0.60856 0.92615 0.92966 0.77131 0.13127 0.23311 0.25911 1.17430 0.81405 0.74365 0.55741 0.93377 0.90051 0.80978 0.13818 -0.02127 0.28389 1.17435 0.81379 0.75278 0.46107 0.92185 0.91565 0.77060 -0.18470 -0.21263 0.20127 1.17436 0.81382 0.75526 0.45053 0.91761 0.92058 0.76896 -0.16766 -0.25430 0.20628 1.17436 0.81389 0.75099 0.59271 0.92619 0.93753 0.75237 0.25600 0.10939 0.23634 1.17443 0.81408 0.76763 0.51612 0.87580 0.95621 0.74750 0.14972 0.17042 0.22162 1.17438 0.81400 0.75258 0.55268 0.93254 0.91849 0.76163 0.13399 0.14012 0.25271 1.17438 0.81401 0.75360 0.54918 0.91259 0.94110 0.75712 0.10335 0.15647 0.24634 1.17441 0.81414 0.75425 0.53425 0.91781 0.93082 0.75498 -0.00248 0.12023 0.24443 1.17441 0.81414 0.75416 0.53711 0.93503 0.91411 0.75432 0.14576 -0.03254 0.24579 0.51305 0.22976 0.51073 0.25463 0.51007 0.27640 0.51189 0.25372 0.51478 0.26335 0.51184 0.29622 0.51180 0.29119 0.51498 0.26225 0.51595 0.22602 0.51588 0.24819 0.51143 0.22056 0.51710 0.24952 0.51643 0.24343 0.51554 0.23880 0.51596 0.25547 0.51587 0.25487 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 O N N 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 -0.242468 -0.196369 -0.022135 -0.414242 -0.380503 0.383766 -0.307136 -0.323312 0.262142 -0.076322 -0.592314 -0.334265 0.385973 0.414567 -0.549771 -0.393541 -0.433113 -0.408142 -0.242824 -0.242294 0.257190 0.234643 0.213532 0.234385 0.221875 0.191945 0.197006 0.222762 0.258031 0.235924 0.268005 0.233377 0.240142 0.245668 0.228562 0.229254 0.00000 -4.98645573e-01 -8.00048834e-01 4.60018295e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2674 -2.0335 0.1169 2.3990 -107.9405 -118.9777 -118.9485 -12.6024 -6.2662 0.7177 7.3484 -3.6888 -3.6596 -12.6024 -6.2662 0.7177 106.5852 -20.9134 -4.9459 15.8246 48.3586 19.9992 -19.7172 0.1892 -1.0020 -0.8243 -5707.9344 -2311.8498 -323.0124 -304.8852 -87.2075 -198.4704 -102.3535 142.1283 -124.0800 -1388.3660 -1061.2483 -451.3632 -60.1654 24.9385 30.0172 0 -841.0058345 3.872E-9 5.474E-5 5.463337,-2.7425291,-2.7208079,-9.3695937,-4.6587837,0.5336185 C01 [X(C17H16N2O1)] -0.4986456 -0.8000488 0.0460018 @ 0.000028133 0.000077084 0.000035559 -0.000012703 -0.000128926 -0.000117329 -0.000089201 0.000050733 0.000046791 0.000030742 0.000121571 0.000145146 0.000009251 0.000072192 0.000047388 0.000008425 0.000034843 0.000106870 -0.000076489 -0.000022692 0.000003633 -0.000030475 -0.000168722 -0.000168151 -0.000007195 0.000037454 0.000001822 -0.000032581 -0.000046643 -0.000074334 -0.000064879 -0.000070330 -0.000007606 -0.000051504 -0.000036821 -0.000014497 0.000044197 0.000099301 -0.000004741 -0.000049255 -0.000078178 0.000018471 0.000020707 0.000081237 0.000037884 0.000171726 0.000016677 0.000085380 0.000056328 -0.000055468 -0.000007815 0.000060569 -0.000022958 0.000001933 -0.000084904 -0.000054924 0.000007284 0.000047376 0.000105380 -0.000009038 -0.000026967 0.000019258 -0.000005233 -0.000018531 0.000016518 -0.000042705 -0.000012874 0.000010281 -0.000034582 0.000016915 -0.000054962 -0.000042969 0.000004171 0.000017963 0.000001750 0.000035417 -0.000032348 0.000002550 0.000017128 -0.000010605 0.000042605 0.000017034 -0.000018407 -0.000014383 0.000035918 0.000003081 -0.000005995 -0.000007139 0.000001941 -0.000017395 -0.000014637 0.000011674 0.000012364 -0.000032286 -0.000007988 -0.000020017 -0.000031951 0.000011438 -0.000009825 -0.000019238 0.000042245 0.000013277 0.000049515 0.000010613 -0.000017665 0.000009260 -0.000031511 0.000003576 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,12,16,4,5,7,8,11,15,13,14,9,10,6,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:36ONN2CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s3s9;s9;s6;s11;s13;s10s14;s3s12;s13;s14;s17;s18s19;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000182808 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,17,18,12,16,4,5,7,8,11,15,13,14,9,10,6,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:36ONN2CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s3s9;s9;s6;s11;s13;s10s14;s3s12;s13;s14;s17;s18s19;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1175.inp" -scrdir="/scratch/" chk=000182808-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 000182808 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 16 14 14 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 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 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 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 (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| 0.000302 0.000076 0.051707 0.015338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.617482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1444.3851960744 232 544 232 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,12,16,4,5,7,8,11,15,13,14,9,10,6,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:36ONN2CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s3s9;s9;s6;s11;s13;s10s14;s3s12;s13;s14;s17;s18s19;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896918 0.000000 7.197554 4.320770 0.000000 2.474805 1.493496 5.176073 0.000000 2.493338 1.481834 5.209178 2.451642 0.000000 4.304482 1.415107 2.906680 2.502428 2.493324 0.000000 1.473185 2.480577 6.576629 1.535334 2.888530 3.775685 0.000000 1.471449 2.464053 6.603465 2.863407 1.540532 3.766264 2.409061 0.000000 5.244638 2.493128 2.516409 3.140097 3.816699 1.461776 4.371265 4.871197 0.000000 6.635192 3.802213 1.400200 4.473477 4.983406 2.501055 5.795537 6.192123 1.462516 0.000000 5.211727 2.959708 3.774051 3.201834 4.377775 2.534168 4.090386 5.048585 1.413808 2.475313 0.000000 5.144889 2.470613 2.461016 3.620965 2.907548 1.404161 4.902325 4.408120 2.449428 2.790867 3.765914 0.000000 6.507284 4.375441 4.263451 4.478010 5.795508 3.833154 5.280840 6.419287 2.474817 2.867299 1.418734 4.918232 0.000000 7.661160 5.229076 3.722353 5.471771 6.623859 4.336752 6.491293 7.474551 2.876572 2.472400 2.482213 5.099725 1.458635 0.000000 7.683792 4.971217 2.407383 5.443377 6.255748 3.796017 6.676208 7.344868 2.482690 1.414039 2.837471 4.204632 2.476639 1.416421 0.000000 6.541243 3.770447 1.342041 4.801484 4.335800 2.457028 6.172927 5.824133 2.797377 2.332569 4.200967 1.432482 5.037919 4.801270 3.614670 0.000000 6.951371 5.295318 5.700982 5.171636 6.677872 5.034902 5.636973 7.024006 3.799844 4.306799 2.500821 6.230350 1.440383 2.494783 3.782410 6.454958 0.000000 8.954372 6.635501 4.907493 6.780087 8.042324 5.777493 7.714933 8.829759 4.317016 3.800133 3.788516 6.509712 2.496112 1.441068 2.501843 6.094317 2.846306 0.000000 8.323489 6.647371 6.490794 6.505655 8.044717 6.274050 6.983534 8.415373 4.938517 5.141719 3.768121 7.380461 2.463744 2.857528 4.273036 7.418036 1.392212 2.455999 0.000000 9.239678 7.229353 6.154224 7.212799 8.652509 6.589239 7.923323 9.235053 5.148584 4.935517 4.276703 7.501156 2.858237 2.463416 3.766992 7.262114 2.456169 1.391782 1.438605 0.000000 3.432096 2.139704 4.940032 1.100872 3.408911 2.661629 2.183645 3.865818 2.756563 4.027493 2.544728 3.911526 3.642329 4.645440 4.777620 4.853770 4.289926 5.877218 5.569342 6.257577 0.000000 2.732905 2.136540 5.399983 1.113543 2.713277 2.947067 2.168482 3.261651 3.753571 4.903664 4.061855 3.743638 5.289195 6.125072 5.940901 4.900339 6.059667 7.431430 7.340930 7.951140 1.789009 0.000000 2.786213 2.155141 5.432418 2.762936 1.114655 2.951882 3.333271 2.179716 4.363729 5.392376 5.083833 3.036861 6.489285 7.213004 6.721368 4.427117 7.440418 8.641980 8.788540 9.327148 3.762524 2.552055 0.000000 3.435151 2.120577 5.023633 3.406344 1.104778 2.657972 3.868616 2.170886 3.966850 4.965594 4.661646 2.727655 6.038346 6.750877 6.269547 4.059377 6.992754 8.169351 8.326207 8.851378 4.240890 3.731850 1.800220 0.000000 2.061894 3.445058 7.329149 2.189331 3.868562 4.647703 1.102195 3.334375 5.126678 6.503537 4.741172 5.768609 5.786007 7.006664 7.285677 6.988693 5.992122 8.140600 7.262746 8.250646 2.561567 2.487017 4.119276 4.900843 0.000000 2.124520 2.764298 6.700270 2.182227 3.304953 3.964815 1.111973 2.688145 4.323064 5.781654 3.764213 5.211332 4.855484 6.182858 6.534971 6.421065 5.028451 7.338503 6.373081 7.419465 2.519057 3.095114 4.020808 4.086746 1.810386 0.000000 2.122506 2.743533 6.722113 3.280144 2.178342 3.950053 2.684890 1.111269 4.837535 6.185790 4.811705 4.729037 6.103758 7.233159 7.231820 6.070572 6.583615 8.532021 7.955744 8.842219 4.099463 3.958904 3.096285 2.470842 3.671524 2.482995 0.000000 2.061012 3.427245 7.373148 3.844903 2.189363 4.637353 3.335368 1.102448 5.847149 7.102127 6.118025 5.045920 7.497538 8.517193 8.313153 6.461119 8.115707 9.887228 9.505896 10.318956 4.893781 4.043495 2.479000 2.555936 4.112087 3.673029 1.809213 0.000000 4.399981 2.644051 4.670429 2.710473 3.975382 2.773920 3.244557 4.338462 2.172760 3.469023 1.095766 4.143886 2.169997 3.471293 3.931244 4.871587 2.722442 4.662880 4.108376 4.911253 2.183781 3.736009 4.781185 4.375966 3.917865 2.750182 4.010131 5.431784 0.000000 4.969561 2.743192 3.414390 3.895755 2.602049 2.182343 5.035176 4.129500 3.461109 3.880832 4.693759 1.093318 5.926745 6.183120 5.294195 2.178038 7.188151 7.598625 8.387348 8.568083 4.435936 3.836777 2.457939 2.320693 5.904350 5.468345 4.615188 4.553770 4.906237 0.000000 8.687726 5.915738 2.580832 6.430626 7.131041 4.649286 7.717727 8.303498 3.462246 2.149861 3.931823 4.802030 3.480640 2.190463 1.095098 3.915818 4.678879 2.761162 4.938795 4.144824 5.784852 6.840449 7.525834 7.072205 8.319853 7.613919 8.219754 9.234250 5.024936 5.856690 0.000000 7.285034 4.651147 2.073474 5.703993 4.972811 3.441436 7.060798 6.494697 3.894890 3.318437 5.297032 2.185908 6.099601 5.755234 4.477619 1.097557 7.524266 6.976586 8.444703 8.203539 5.842250 5.677352 4.909835 4.584580 7.874602 7.372289 6.809542 6.997740 5.954687 2.486126 4.574166 0.000000 6.354542 5.119789 6.330630 4.865540 6.417830 5.156452 5.041693 6.529803 4.141488 4.945892 2.731677 6.463729 2.190918 3.485536 4.662224 6.909703 1.096829 3.943134 2.164222 3.454587 4.064410 5.824663 7.228463 6.808569 5.342399 4.313711 6.027043 7.609814 2.493593 7.325718 5.631926 8.000596 0.000000 9.836274 7.381423 5.013550 7.595014 8.757971 6.384963 8.632304 9.658077 4.955389 4.142546 4.667011 6.930741 3.485193 2.189670 2.732777 6.299615 3.942550 1.096252 3.454993 2.165186 6.713804 8.165018 9.296009 8.825344 9.071061 8.316546 9.403366 10.692140 5.618761 8.022437 2.537000 7.063679 5.039377 0.000000 8.830321 7.427855 7.572589 7.184446 8.790985 7.191781 7.476760 9.009293 5.915680 6.213463 4.659135 8.357923 3.458451 3.952908 5.368411 8.467886 2.161809 3.439388 1.095513 2.195013 6.256720 8.045355 9.565263 9.109965 7.665107 6.790068 8.491386 10.091940 4.816051 9.336289 6.016354 9.506313 2.497499 4.349587 0.000000 10.300390 8.324054 7.064590 8.280550 9.747968 7.668775 8.965731 10.317887 6.220969 5.914144 5.372138 8.543869 3.953608 3.458424 4.659380 8.228503 3.439486 2.161500 2.194755 1.095516 7.305295 9.001655 10.418690 9.938158 9.248396 8.445698 9.906474 11.402890 5.987738 9.619063 4.857194 9.130025 4.348572 2.499744 2.514496 0.000000 C17H16N2O 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,12,16,4,5,7,8,11,15,13,14,9,10,6,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:36ONN2CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s3s9;s9;s6;s11;s13;s10s14;s3s12;s13;s14;s17;s18s19;s4;s4;s5;s5;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5722563 0.2225825 0.1656891 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= 11628 NPrTT= 59808 LenC2= 10339 LenP2D= 33677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.14D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.788216917841 -840.847341189743 -0.059124271902 -840.920493289571 -0.073152099828 -840.631109631794 0.289383657777 -840.978610387255 -0.347500755461 -841.003709821870 -0.025099434615 -841.005757125221 -0.002047303351 -841.005907208150 -0.000150082929 -841.005913664823 -0.000006456673 -841.005916865594 -0.000003200771 -841.005774441206 0.000142424388 -841.005775099962 -0.000000658756 -841.005774775566 0.000000324395 -841.005775191301 -0.000000415735 -841.005775213450 -0.000000022149 -841.005775214611 -0.000000001161 -841.005775214941 -0.000000000330 -841.005775214923 0.000000000018 -841.005775214961 -0.000000000038 -841.005775215 19 8.368117143162e+02 -4.844663067980e+03 1.722460382374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605141. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 9.82D+02 1.78D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.36D+02 1.83D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.51D+00 1.10D-01. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.24D-04 1.61D-03. 77 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 9.40D-08 2.98D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.31D-11 3.03D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 3.14D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.939 36.217 244.318 -5.191 4.449 101.491 625.294 70.697 563.019 -16.708 20.787 166.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3069.900S 2017-10-16T16:06:24.000+02:00 -18.77224 -14.03200 -13.98726 -9.96126 -9.95417 -9.95410 -9.94390 -9.94318 -9.93880 -9.93356 -9.92559 -9.92222 -9.92091 -9.91232 -9.91173 -9.91116 -9.91107 -9.90947 -9.90876 -9.90401 -0.94696 -0.87860 -0.85397 -0.79459 -0.74773 -0.72872 -0.71814 -0.70166 -0.67850 -0.65433 -0.64431 -0.60635 -0.59233 -0.56911 -0.55321 -0.54267 -0.52058 -0.49863 -0.48608 -0.47192 -0.44419 -0.43767 -0.43332 -0.42655 -0.41848 -0.41678 -0.40792 -0.39839 -0.39138 -0.37817 -0.37496 -0.37240 -0.36717 -0.36218 -0.34800 -0.34160 -0.33613 -0.33310 -0.32783 -0.30478 -0.29679 -0.28769 -0.27864 -0.27124 -0.25143 -0.22671 -0.21927 -0.20056 -0.19838 -0.17746 -0.09636 -0.04994 -0.04045 -0.00684 0.01364 0.03765 0.06977 0.08065 0.08266 0.08663 0.09183 0.10158 0.11040 0.11925 0.12418 0.12768 0.13093 0.13113 0.13810 0.13962 0.14648 0.15546 0.16037 0.16132 0.16496 0.17534 0.17731 0.18405 0.18787 0.19680 0.20433 0.21862 0.21895 0.22650 0.23184 0.24604 0.24794 0.25262 0.25685 0.26349 0.27118 0.27694 0.28704 0.29268 0.29591 0.30129 0.31126 0.31400 0.31714 0.32961 0.33231 0.33821 0.34286 0.34956 0.35496 0.35942 0.36089 0.36668 0.37224 0.37359 0.37705 0.38479 0.38886 0.39402 0.40180 0.40270 0.40777 0.41353 0.42119 0.42971 0.43179 0.43699 0.44847 0.45624 0.46040 0.46960 0.47578 0.50648 0.50843 0.52625 0.54065 0.55410 0.55794 0.56728 0.58066 0.58635 0.59680 0.61484 0.62129 0.63380 0.65422 0.66493 0.67492 0.69149 0.69363 0.73609 0.74170 0.76210 0.78505 0.78974 0.82851 0.83519 0.85010 0.88081 0.89498 0.90353 0.91419 0.91962 0.93399 0.93837 0.96410 0.97761 0.98681 0.98900 1.00295 1.01586 1.02272 1.03517 1.05288 1.06634 1.10037 1.11100 1.11850 1.12753 1.15068 1.15911 1.16879 1.18766 1.19047 1.19845 1.20814 1.23278 1.26600 1.29255 1.35939 1.42087 1.43447 1.45724 1.49184 1.49782 1.55548 1.69936 22.26900 22.44509 22.47776 22.50912 22.53536 22.56270 22.56485 22.59168 22.60962 22.63470 22.64817 22.68547 22.69317 22.73449 22.76528 22.77829 22.80498 31.55675 31.56379 41.51150 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 O N N 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 -0.242482 -0.196383 -0.022014 -0.414123 -0.380388 0.383705 -0.307119 -0.323417 0.262163 -0.076479 -0.592407 -0.334151 0.386201 0.414696 -0.549873 -0.393726 -0.433280 -0.408255 -0.242791 -0.242309 0.257157 0.234619 0.213478 0.234355 0.221863 0.191920 0.197011 0.222784 0.258103 0.236015 0.268006 0.233418 0.240195 0.245711 0.228537 0.229258 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 O N N C C C C C C C C C C C C C C C C C -0.242482 -0.196383 -0.022014 0.077654 0.067445 0.383705 0.106665 0.096379 0.262163 -0.076479 -0.334304 -0.098136 0.386201 0.414696 -0.281867 -0.160308 -0.193085 -0.162543 -0.014254 -0.013051 0.00000 5.18385220e-01 -7.78809584e-01 -1.21657772e-01 3.14939411e+02 3.62168245e+01 2.44318426e+02 -5.19096734e+00 4.44873493e+00 1.01491422e+02 -13.9691 -7.4198 -0.0007 -0.0003 0.0004 8.6852 48.2915 59.6312 65.7321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.2834 59.5534 65.6392 100.9466 129.6342 185.3181 215.5978 238.6365 252.7524 272.6993 289.2657 319.1465 327.8826 394.3940 397.6504 423.5794 457.0295 479.7062 486.9009 505.0796 509.0321 549.2395 585.7125 607.3430 619.8405 639.8029 653.8023 700.7342 758.2420 762.7714 772.0146 789.2728 797.7283 815.8968 829.8238 843.8839 860.2543 891.4089 902.7491 910.1305 912.8398 925.5589 945.9784 969.0129 990.5947 1005.7534 1014.5033 1021.9132 1052.9990 1063.0179 1072.6765 1078.5686 1104.0936 1141.3604 1155.8605 1164.9610 1171.1817 1191.7708 1218.3779 1239.4858 1247.2492 1261.1502 1276.0735 1280.7562 1309.5416 1331.8918 1341.5646 1346.5097 1356.5673 1363.1667 1370.4029 1381.4170 1397.6680 1410.1609 1437.0700 1444.9152 1447.2186 1452.7852 1454.4892 1465.8822 1480.5805 1528.9196 1553.9347 1567.6585 1603.4336 1637.5881 2914.6849 2928.7563 2953.2612 2959.7182 3052.9656 3083.6084 3086.9422 3090.2982 3113.6968 3118.9484 3126.9167 3132.7917 3143.7659 3150.9327 3162.5725 3164.9046 4.7018 4.8937 3.2882 4.7073 4.4249 4.7230 4.1630 3.0260 4.3752 3.9028 2.9291 3.9363 4.4127 5.7048 2.2611 2.8824 2.7331 2.6386 5.4908 3.7805 3.9914 4.7148 3.8404 3.5000 4.7057 4.2467 4.6919 4.4692 1.3162 4.6494 3.7988 2.6036 3.9432 4.1128 1.4987 1.5702 1.4434 5.0419 2.2030 1.9810 2.7772 1.8359 1.4514 1.4101 1.3455 2.8315 2.2909 2.2153 1.9872 2.3402 2.7090 4.1490 2.2035 1.7875 3.1401 1.5507 1.0835 1.0708 1.4241 1.4365 1.5785 1.7981 1.6139 1.2629 2.4709 1.3001 1.4440 1.9872 2.4095 1.4665 1.2801 2.1600 3.5282 2.6190 6.1554 1.0897 2.3443 1.2462 1.1079 1.1453 2.8364 5.9175 5.9005 6.1731 6.4814 6.8837 1.0684 1.0713 1.0671 1.0665 1.0927 1.0965 1.0977 1.0901 1.0896 1.0865 1.0881 1.0901 1.0952 1.0919 1.1003 1.0932 0.0065 0.0102 0.0083 0.0283 0.0438 0.0956 0.1140 0.1015 0.1647 0.1710 0.1444 0.2362 0.2795 0.5228 0.2107 0.3047 0.3364 0.3577 0.7669 0.5682 0.6093 0.8380 0.7762 0.7606 1.0652 1.0242 1.1816 1.2930 0.4458 1.5938 1.3340 0.9556 1.4785 1.6131 0.6080 0.6588 0.6294 2.3605 1.0578 0.9668 1.3635 0.9266 0.7653 0.7801 0.7779 1.6875 1.3892 1.3630 1.2982 1.5581 1.8365 2.8437 1.5826 1.3720 2.4717 1.2400 0.8757 0.8960 1.2456 1.3003 1.4467 1.6850 1.5484 1.2206 2.4966 1.3588 1.5312 2.1228 2.6125 1.6055 1.4164 2.4285 4.0608 3.0685 7.4897 1.3404 2.8929 1.5497 1.3809 1.4501 3.6634 8.1500 8.3947 8.9384 9.8179 10.8763 5.3475 5.4141 5.4836 5.5043 6.0008 6.1427 6.1631 6.1336 6.2240 6.2271 6.2681 6.3037 6.3774 6.3873 6.4841 6.4519 0.4936 0.3749 1.1036 1.4750 2.5202 3.7082 3.7674 2.0459 3.7253 3.2251 6.1674 8.2137 1.5130 0.6382 0.9228 1.1515 2.7482 17.9655 8.8271 9.8966 2.2076 0.8640 5.3589 8.4331 4.2465 5.7960 3.5461 9.9117 58.6840 2.9434 0.6021 3.0655 8.1290 3.6727 16.4835 7.8103 0.3637 59.6481 49.5667 10.0028 26.5244 3.4095 4.3789 11.7784 0.1817 25.2658 5.6661 18.3808 28.2761 2.4772 5.1707 44.1192 4.6655 19.2924 6.0204 3.3909 0.3616 5.6978 39.9418 45.6204 13.0031 26.3556 5.4221 7.4268 5.6590 7.0069 5.0406 4.1993 39.4020 16.7029 0.8706 29.1583 21.7646 24.2692 20.4133 3.4098 29.6598 14.1966 3.5842 31.4433 42.3504 106.6135 45.9894 80.9072 18.9644 3.3136 67.7203 57.1978 44.6795 87.5764 23.4734 34.1483 39.2166 11.0555 33.5714 2.3374 0.1530 6.8059 30.5357 4.1620 47.1039 18.6522 8 7 7 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 0.13 0.11 0.18 -0.02 -0.06 -0.13 0.02 -0.03 0.06 -0.05 -0.03 -0.09 0.01 0.01 -0.01 -0.02 -0.05 -0.11 0.10 0.01 0.04 0.15 0.05 0.13 -0.02 -0.03 -0.09 0.00 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