Gaussian 09 GINC-KIMIK2125 CBGUSER 000090475 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 335.1216999999998 1 1 AuxInfo=1/0/N:19,16,14,13,10,15,18,17,9,21,20,12,11,2,1,8,7,4,5,6,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:38ClClSOO1O1NNC3CC3C3CCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s7s8;s7;s7;s8s11;s10;s8;s3s13;s9;s11;s12;s14;s1s17;s2s18s20;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24082.inp" -scrdir="/scratch/" chk=000090475.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090475 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 7 7 7 8 8 8 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 4 5 6 15 38 9 10 11 9 12 14 16 13 22 23 12 17 18 15 24 25 19 26 27 28 29 30 31 32 20 33 21 34 35 36 37 21 1.7339 1.7338 1.6311 1.4516 1.4517 1.7652 0.9862 1.337 1.4517 1.3797 1.337 1.3798 1.4517 1.4875 1.5261 1.0964 1.0958 1.3968 1.3899 1.3899 1.5216 1.0964 1.0972 1.5168 1.0953 1.095 1.0945 1.0948 1.0893 1.0909 1.0894 1.4024 1.0828 1.4022 1.0829 1.0942 1.0941 1.0947 1.4112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 4 5 5 6 3 9 9 10 9 9 12 7 7 8 7 7 7 13 13 22 7 7 12 8 8 11 10 10 10 15 15 24 8 8 8 19 19 26 3 3 3 13 13 28 9 9 9 30 30 31 11 11 20 12 12 21 14 14 14 35 35 36 1 1 17 2 2 18 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 5 6 15 6 15 15 38 10 11 11 12 14 14 8 16 16 13 22 23 22 23 23 12 17 17 11 18 18 15 24 25 24 25 25 19 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 17 21 21 18 20 20 108.7578 108.7202 97.4697 121.5217 108.918 108.7779 115.4972 124.821 109.8487 125.3301 109.8481 124.8046 125.3472 108.0321 125.9782 125.9897 112.6185 108.8498 108.9426 110.0969 110.5073 105.5672 106.1363 131.3389 122.5249 106.1347 131.3435 122.5218 112.6389 109.4226 109.1745 110.0125 109.6669 105.6857 111.353 109.359 109.3613 110.1008 110.4898 106.0303 111.2693 107.7206 107.5421 111.1369 110.0608 108.9977 109.11 106.925 109.0764 111.2843 109.1067 111.2752 115.6188 121.4296 122.9514 115.624 121.4412 122.9345 111.2408 110.4461 110.8617 108.3635 107.5583 108.2548 116.6594 121.4881 121.8524 116.7339 121.4079 121.8582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 15 4 4 4 5 5 5 6 6 6 10 10 11 11 9 9 9 11 11 11 9 9 10 10 12 12 14 14 9 9 14 14 9 9 9 12 12 12 7 7 7 8 8 8 7 7 7 22 22 22 23 23 23 7 7 17 17 7 7 12 12 8 8 11 11 10 10 10 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 11 11 33 33 12 12 34 34 1 1 17 17 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 4 4 4 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 38 38 38 13 28 29 13 28 29 13 28 29 8 16 8 16 13 22 23 13 22 23 12 17 12 17 7 16 7 16 11 18 11 18 19 26 27 19 26 27 30 31 32 30 31 32 15 24 25 15 24 25 15 24 25 8 18 8 18 20 33 20 33 21 34 21 34 3 28 29 3 28 29 3 28 29 35 36 37 35 36 37 35 36 37 1 21 1 21 2 20 2 20 2 18 2 18 41.3254 175.5981 -71.6202 172.8095 -65.1436 52.2061 59.9933 -177.9597 -60.61 -74.4555 47.5914 164.9412 -179.8755 0.1207 -0.0102 179.986 -90.1489 147.4683 32.8239 90.0064 -32.3764 -147.0208 0.0142 179.9966 179.8786 -0.139 0.002 -179.9942 -179.8752 0.1287 0.0068 179.9864 179.8831 -0.1372 89.8649 -148.2326 -32.5298 -89.9934 31.9091 147.6119 149.4543 -90.082 30.3521 -30.5502 89.9135 -149.6524 179.9908 57.292 -57.9299 -58.3312 178.9699 63.748 57.8975 -64.8013 179.9768 -0.0125 -179.9944 -179.9968 0.0213 -179.9904 -0.1697 -0.0105 179.8103 -179.9928 0.1977 -0.016 -179.8254 179.116 59.0712 -61.7748 -58.5166 -178.5614 60.5926 57.3152 -62.7296 176.4244 -58.7682 -179.1422 60.8686 179.7602 59.3862 -60.603 62.9735 -57.4005 -177.3896 -179.9315 -0.0037 0.2507 -179.8214 -179.9607 0.0018 -0.1544 179.808 -0.1068 179.9325 179.9688 0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72879 LenC2= 12239 LenP2D= 37414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.24D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 74 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00196 0.00233 0.00371 0.00379 0.00498 0.00669 0.00968 0.01490 0.01523 0.01867 0.01987 0.02058 0.02077 0.02118 0.02142 0.02148 0.02154 0.02245 0.02604 0.03383 0.04032 0.04272 0.04296 0.04658 0.04787 0.05385 0.05501 0.05518 0.05803 0.06452 0.06958 0.07222 0.07429 0.07532 0.08859 0.09239 0.09650 0.09702 0.10419 0.12024 0.12476 0.12614 0.12997 0.13377 0.14417 0.15783 0.15893 0.15982 0.16003 0.16048 0.16173 0.16270 0.17144 0.18600 0.21298 0.22170 0.22411 0.22567 0.23455 0.24033 0.24638 0.24755 0.24946 0.24973 0.25039 0.25109 0.25502 0.26329 0.28388 0.30400 0.31036 0.31421 0.32088 0.32742 0.33832 0.34169 0.34181 0.34238 0.34271 0.34304 0.34337 0.34367 0.34393 0.34521 0.34776 0.34921 0.35043 0.35444 0.35622 0.35655 0.36735 0.37549 0.38299 0.39374 0.42171 0.43242 0.44287 0.45124 0.46555 0.47893 0.48750 0.50212 0.50893 0.54895 0.60683 0.66897 0.82966 RFO step: Lambda=-4.64276265D-08. 1 2 3 0.00137747 0.00000143 0.00000000 0.00000103 0.00000004 0.00000004 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 A69 A70 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 3.39330 3.39211 3.53746 3.06855 3.03907 3.69516 1.89098 2.60303 2.79811 2.67137 2.59498 2.67365 2.81432 2.81607 2.93354 2.08661 2.08250 2.68434 2.65755 2.65725 2.88342 2.08984 2.09203 2.91133 2.08536 2.08231 2.08202 2.07935 2.07882 2.09176 2.09217 2.66133 2.06492 2.66117 2.06451 2.08591 2.08518 2.08516 2.70062 1.86541 1.92585 1.63564 2.10751 1.89822 1.97020 1.90086 2.19550 1.90444 2.18256 1.90409 2.21029 2.16828 1.89280 2.18509 2.20519 1.94615 1.88171 1.89683 1.93820 1.93579 1.86219 1.86047 2.29956 2.12309 1.86286 2.29689 2.12339 1.97823 1.91386 1.92790 1.90342 1.87272 1.86382 1.96285 1.86558 1.88776 1.93927 1.94144 1.86230 1.89711 1.79246 1.79223 1.97747 2.03001 1.94776 1.94174 1.93583 1.94685 1.88160 1.88177 1.87302 2.04099 2.14828 2.09391 2.04136 2.14727 2.09455 1.94855 1.90708 1.94965 1.88281 1.89067 1.88275 2.06096 2.10307 2.11915 2.06128 2.10353 2.11837 -1.60896 0.71286 2.73891 1.52386 -2.65992 -0.63629 -0.38256 1.71685 -2.54271 -2.77095 -0.67154 1.35208 3.11566 -0.04061 0.01233 3.13924 -1.68247 2.46880 0.45664 1.41495 -0.71696 -2.72912 -0.00490 -3.13435 -3.10858 0.04516 -0.01498 3.14151 -3.12260 0.03388 0.01178 -3.14029 3.12040 -0.03167 1.62622 -2.52419 -0.52470 -1.47654 0.65623 2.65573 2.85878 -1.33008 0.75680 -0.30010 1.79422 -2.40208 2.88851 0.75699 -1.29253 -1.29567 2.85600 0.80648 0.77191 -1.35960 2.87406 -0.00413 -3.13652 3.12683 -0.00556 3.13171 -0.00360 0.00378 -3.13152 -3.12692 0.01536 0.00288 -3.13802 -1.26571 3.03684 0.74514 0.87161 -1.10903 2.88246 2.88432 0.90368 -1.38801 -1.09107 3.11088 1.02902 3.10160 1.02036 -1.06150 1.02953 -1.05171 -3.13357 -3.14139 0.00031 -0.00588 3.13582 -3.14028 0.00120 0.00064 -3.14106 -0.00286 3.13885 3.13863 -0.00285 0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00028 0.00014 0.00002 0.00011 0.00000 0.00001 0.00006 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00002 -0.00004 -0.00007 0.00012 0.00001 0.00018 0.00003 0.00001 -0.00004 0.00000 0.00015 -0.00015 -0.00001 -0.00006 0.00006 -0.00004 -0.00004 -0.00005 0.00007 -0.00014 0.00020 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 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0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00072 -0.00065 -0.00085 -0.00042 -0.00053 -0.00055 -0.00038 -0.00048 -0.00051 -0.00038 -0.00049 -0.00051 -0.00014 0.00007 0.00000 0.00021 -0.00017 -0.00011 -0.00003 -0.00033 -0.00027 -0.00018 -0.00006 -0.00016 0.00008 -0.00003 0.00005 -0.00016 0.00042 0.00021 -0.00008 0.00010 -0.00044 -0.00026 0.00039 0.00043 0.00045 0.00081 0.00085 0.00087 -0.00001 -0.00004 0.00011 0.00024 0.00021 0.00035 -0.00048 -0.00059 -0.00050 -0.00055 -0.00066 -0.00057 -0.00057 -0.00068 -0.00059 0.00008 -0.00007 0.00018 0.00002 0.00006 0.00009 -0.00006 -0.00003 -0.00022 -0.00017 -0.00002 0.00003 -0.00017 -0.00006 0.00000 -0.00005 0.00005 0.00012 -0.00015 -0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00009 0.00010 -0.00012 0.00007 0.00006 0.00005 0.00001 0.00001 0.00009 0.00010 -0.00010 -0.00010 0.00003 0.00001 -0.00039 0.00011 0.00001 0.00009 -0.00001 0.00002 0.00006 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00010 0.00002 0.00000 -0.00001 0.00004 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00017 0.00004 0.00016 0.00006 0.00020 -0.00027 0.00017 0.00006 0.00004 -0.00009 0.00001 0.00024 -0.00025 -0.00004 -0.00011 0.00015 -0.00008 -0.00007 -0.00001 0.00007 -0.00002 0.00013 -0.00002 0.00003 -0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00006 0.00002 0.00010 0.00004 -0.00008 -0.00011 0.00003 0.00002 0.00011 -0.00001 -0.00004 -0.00009 -0.00005 0.00006 0.00005 0.00001 0.00000 0.00004 -0.00006 -0.00007 0.00002 -0.00020 0.00028 0.00000 0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00007 0.00003 0.00001 0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00008 -0.00010 -0.00031 -0.00019 -0.00020 -0.00019 -0.00011 -0.00012 -0.00011 -0.00013 -0.00014 -0.00014 0.00012 -0.00008 0.00006 -0.00014 -0.00044 -0.00042 -0.00052 -0.00037 -0.00035 -0.00045 -0.00005 -0.00017 -0.00011 -0.00023 -0.00005 0.00016 0.00024 0.00045 0.00002 0.00007 -0.00025 -0.00020 0.00248 0.00256 0.00254 0.00280 0.00289 0.00287 -0.00046 -0.00045 -0.00019 -0.00070 -0.00069 -0.00043 -0.00030 -0.00037 -0.00025 -0.00040 -0.00048 -0.00035 -0.00021 -0.00029 -0.00016 0.00002 -0.00002 0.00012 0.00008 0.00005 0.00012 -0.00008 -0.00001 -0.00012 -0.00013 -0.00006 -0.00008 0.00005 0.00014 0.00007 0.00003 0.00012 0.00006 0.00001 0.00010 0.00003 0.00002 -0.00003 -0.00007 -0.00002 -0.00007 -0.00011 -0.00003 -0.00008 -0.00012 -0.00004 0.00007 -0.00011 0.00000 0.00003 0.00005 0.00005 0.00007 0.00008 0.00006 -0.00003 -0.00006 3.39333 3.39212 3.53707 3.06867 3.03907 3.69526 1.89097 2.60304 2.79817 2.67136 2.59502 2.67364 2.81432 2.81609 2.93355 2.08660 2.08249 2.68434 2.65754 2.65724 2.88332 2.08986 2.09202 2.91132 2.08540 2.08227 2.08201 2.07937 2.07883 2.09175 2.09219 2.66133 2.06493 2.66118 2.06451 2.08589 2.08516 2.08517 2.70061 1.86524 1.92589 1.63580 2.10757 1.89842 1.96994 1.90104 2.19556 1.90447 2.18247 1.90410 2.21052 2.16802 1.89276 2.18498 2.20534 1.94607 1.88164 1.89681 1.93826 1.93577 1.86231 1.86046 2.29960 2.12307 1.86287 2.29685 2.12341 1.97821 1.91380 1.92792 1.90352 1.87276 1.86374 1.96274 1.86561 1.88779 1.93937 1.94143 1.86225 1.89702 1.79241 1.79229 1.97752 2.03002 1.94776 1.94178 1.93578 1.94678 1.88162 1.88157 1.87330 2.04098 2.14832 2.09386 2.04136 2.14728 2.09455 1.94848 1.90712 1.94966 1.88286 1.89064 1.88276 2.06094 2.10307 2.11917 2.06128 2.10354 2.11836 -1.60904 0.71276 2.73860 1.52368 -2.66011 -0.63648 -0.38266 1.71673 -2.54282 -2.77108 -0.67169 1.35194 3.11578 -0.04070 0.01239 3.13910 -1.68291 2.46838 0.45611 1.41459 -0.71731 -2.72957 -0.00494 -3.13451 -3.10868 0.04493 -0.01503 -3.14152 -3.12236 0.03433 0.01180 -3.14023 3.12015 -0.03187 1.62869 -2.52163 -0.52215 -1.47374 0.65912 2.65859 2.85832 -1.33053 0.75661 -0.30080 1.79353 -2.40251 2.88821 0.75662 -1.29278 -1.29607 2.85553 0.80613 0.77170 -1.35989 2.87390 -0.00411 -3.13654 3.12695 -0.00548 3.13176 -0.00348 0.00370 -3.13154 -3.12704 0.01523 0.00282 -3.13810 -1.26566 3.03697 0.74521 0.87164 -1.10890 2.88252 2.88433 0.90378 -1.38798 -1.09105 3.11085 1.02895 3.10158 1.02029 -1.06161 1.02949 -1.05180 -3.13369 -3.14143 0.00037 -0.00598 3.13582 -3.14025 0.00126 0.00069 -3.14099 -0.00278 3.13890 3.13860 -0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.007080 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236857e-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 2 3 3 3 3 4 7 7 7 8 8 8 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 4 5 6 15 38 9 10 11 9 12 14 16 13 22 23 12 17 18 15 24 25 19 26 27 28 29 30 31 32 20 33 21 34 35 36 37 21 1.7957 1.795 1.8719 1.6238 1.6082 1.9554 1.0007 1.3775 1.4807 1.4136 1.3732 1.4148 1.4893 1.4902 1.5524 1.1042 1.102 1.4205 1.4063 1.4062 1.5258 1.1059 1.1071 1.5406 1.1035 1.1019 1.1018 1.1003 1.1001 1.1069 1.1071 1.4083 1.0927 1.4082 1.0925 1.1038 1.1034 1.1034 1.4291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 4 5 5 6 3 9 9 10 9 9 12 7 7 8 7 7 7 13 13 22 7 7 12 8 8 11 10 10 10 15 15 24 8 8 8 19 19 26 3 3 3 13 13 28 9 9 9 30 30 31 11 11 20 12 12 21 14 14 14 35 35 36 1 1 17 2 2 18 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 5 6 15 6 15 15 38 10 11 11 12 14 14 8 16 16 13 22 23 22 23 23 12 17 17 11 18 18 15 24 25 24 25 25 19 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 17 21 21 18 20 20 106.88 110.3433 93.7152 120.7513 108.7602 112.8844 108.9115 125.793 109.1162 125.0514 109.0966 126.6401 124.233 108.4494 125.1965 126.3481 111.5065 107.8141 108.6802 111.0507 110.9125 106.6954 106.5973 131.7551 121.6441 106.7338 131.6023 121.6613 113.3441 109.6561 110.4606 109.0579 107.299 106.7892 112.4628 106.8897 108.1608 111.1117 111.2361 106.7017 108.6966 102.7006 102.6871 113.3005 116.3107 111.5985 111.2538 110.9152 111.5463 107.8077 107.8175 107.3163 116.9399 123.0872 119.9719 116.9616 123.0294 120.009 111.6439 109.2677 111.7067 107.8769 108.3273 107.8738 118.0842 120.4972 121.4185 118.1025 120.5236 121.3739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 15 4 4 4 5 5 5 6 6 6 10 10 11 11 9 9 9 11 11 11 9 9 10 10 12 12 14 14 9 9 14 14 9 9 9 12 12 12 7 7 7 8 8 8 7 7 7 22 22 22 23 23 23 7 7 17 17 7 7 12 12 8 8 11 11 10 10 10 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 11 11 33 33 12 12 34 34 1 1 17 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 4 4 4 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 38 38 38 13 28 29 13 28 29 13 28 29 8 16 8 16 13 22 23 13 22 23 12 17 12 17 7 16 7 16 11 18 11 18 19 26 27 19 26 27 30 31 32 30 31 32 15 24 25 15 24 25 15 24 25 8 18 8 18 20 33 20 33 21 34 21 34 3 28 29 3 28 29 3 28 29 35 36 37 35 36 37 35 36 37 1 21 1 21 2 20 2 20 2 18 2 -92.1866 40.8439 156.9281 87.311 -152.402 -36.4568 -21.919 98.368 -145.6868 -158.7636 -38.4766 77.4686 178.5141 -2.3269 0.7064 179.8654 -96.3986 141.4516 26.1633 81.0709 -41.079 -156.3673 -0.2805 -179.5848 -178.1082 2.5874 -0.8583 -180.005 -178.9119 1.9414 0.6747 -179.9255 178.7856 -1.8146 93.1754 -144.6254 -30.0629 -84.5998 37.5994 152.162 163.7963 -76.2081 43.3613 -17.1943 102.8013 -137.6292 165.4992 43.3722 -74.0565 -74.2362 163.6369 46.2081 44.2275 -77.8995 164.6718 -0.2365 -179.7091 179.154 -0.3187 179.4337 -0.206 0.2168 -179.423 -179.1595 0.8801 0.1652 -179.7952 -72.5199 173.998 42.6935 49.9395 -63.5426 165.153 165.2594 51.7773 -79.5271 -62.5134 178.2402 58.9586 177.7088 58.4625 -60.8192 58.9876 -60.2588 -179.5405 -179.9882 0.0175 -0.3367 179.6691 -179.9248 0.0689 0.0369 -179.9694 -0.1638 179.8426 179.8303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.1216999999998 AuxInfo=1/0/N:19,16,14,13,10,15,18,17,9,21,20,12,11,2,1,8,7,4,5,6,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:38ClClSOO1O1NNC3CC3C3CCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s7s8;s7;s7;s8s11;s10;s8;s3s13;s9;s11;s12;s14;s1s17;s2s18s20;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252081 0.000000 8.908938 10.252088 0.000000 8.865691 10.259067 1.871942 0.000000 8.913369 9.745890 1.623808 2.811791 0.000000 10.244259 11.749289 1.608204 2.860704 2.809551 0.000000 5.325570 5.966895 4.519666 4.392759 4.076028 6.111965 0.000000 5.968715 5.324753 6.176673 6.130646 5.229656 7.756063 2.231662 0.000000 6.318837 6.316194 4.860060 4.765483 3.994304 6.449862 1.377462 1.373206 0.000000 5.838888 7.103808 3.396585 3.182848 3.448587 4.935547 1.480697 3.665952 2.544726 0.000000 4.050991 4.585651 5.767122 5.691850 5.362771 7.321172 1.413631 2.275279 2.274012 2.568087 0.000000 4.585640 4.050524 6.672777 6.635968 5.964444 8.251821 2.272295 1.414837 2.271280 3.707906 1.420494 0.000000 6.125109 7.584195 2.839823 3.450862 3.021810 4.207191 2.507515 4.480389 3.442011 1.552360 3.330985 4.455909 0.000000 7.098252 5.820212 7.204886 7.193970 6.037345 8.734082 3.679189 1.489274 2.558238 5.055752 3.714834 2.567180 5.809293 0.000000 7.292222 9.033603 1.955396 2.793225 2.915931 2.975845 3.858278 5.870307 4.698268 2.571998 4.783471 5.943441 1.525839 7.148528 0.000000 7.765234 7.768582 4.330055 4.201610 3.238879 5.827293 2.546445 2.555797 1.490202 3.102823 3.715703 3.719167 3.878535 3.145477 4.783340 0.000000 2.754765 4.123978 6.423045 6.347877 6.291851 7.882913 2.573691 3.618809 3.656824 3.205099 1.406312 2.468121 3.732327 4.988752 5.069388 5.055265 0.000000 4.123930 2.754394 8.012745 8.001800 7.311316 9.573855 3.616131 2.573109 3.653164 4.985677 2.468192 1.406156 5.636514 3.191539 7.144671 5.060226 2.896396 0.000000 7.643400 6.175810 7.551990 7.896272 6.220399 8.981931 4.494867 2.518869 3.436558 5.801913 4.491954 3.367603 6.194246 1.540607 7.527991 3.871312 5.683280 3.776343 0.000000 1.795655 2.805396 7.788594 7.746551 7.563918 9.243252 3.775048 4.176939 4.614140 4.592238 2.399092 2.789993 5.055093 5.313288 6.413043 6.088938 1.408314 2.474060 5.914254 0.000000 2.805598 1.795027 8.484356 8.469041 8.003336 9.999980 4.175811 3.775550 4.613044 5.318594 2.790633 2.399167 5.861251 4.580388 7.323361 6.091288 2.474672 1.408231 5.106462 1.429106 0.000000 5.362173 7.000107 4.066068 3.544342 4.417768 5.486435 2.100489 4.277520 3.328169 1.104184 2.743916 4.045560 2.204637 5.719951 2.959894 4.018975 2.959048 5.175247 6.594339 4.343538 5.269325 0.000000 6.858149 7.982059 2.909211 2.308711 2.973921 4.459466 2.110010 3.987047 2.685178 1.102011 3.411957 4.350177 2.201250 5.220949 2.731244 2.708364 4.203722 5.702970 6.041704 5.566575 6.190307 1.769971 0.000000 6.582847 7.642517 2.889662 3.867214 2.522475 4.244459 2.642655 4.172615 3.193020 2.188095 3.504353 4.347078 1.105895 5.342767 2.157117 3.493482 4.149304 5.538724 5.500043 5.358962 5.946078 3.097245 2.658310 0.000000 5.326848 7.051393 3.807104 4.427734 4.052011 5.014032 2.889606 4.802930 4.005188 2.199288 3.241980 4.456551 1.107053 6.184506 2.135026 4.725315 3.249440 5.440569 6.505654 4.471639 5.420956 2.472868 3.104268 1.776470 0.000000 6.938344 5.286023 8.141039 8.001167 7.056455 9.699869 4.273297 2.095385 3.337684 5.709678 4.018200 2.704863 6.573767 1.103524 7.959653 4.075998 5.134593 2.892709 2.194526 5.211378 4.275931 6.219169 5.937418 6.212958 6.847030 0.000000 7.957266 6.814508 7.079021 6.927813 5.866489 8.572146 4.005428 2.110715 2.710671 5.230043 4.349468 3.397102 6.089679 1.101910 7.293334 2.788118 5.694688 4.170281 2.194873 6.167382 5.533686 5.932544 5.161348 5.629711 6.630783 1.769432 0.000000 7.677544 9.503139 2.446375 3.685191 3.376066 2.970937 4.701296 6.612373 5.518818 3.544547 5.495087 6.628330 2.207258 7.854985 1.101758 5.616960 5.668062 7.752654 8.059383 6.928323 7.861294 3.920318 3.797503 2.563045 2.462834 8.693862 8.064441 0.000000 7.359623 9.352171 2.445290 2.605935 3.692896 3.259387 4.245964 6.396697 5.205186 2.801384 5.126826 6.390867 2.242164 7.734693 1.100347 5.315440 5.261275 7.573229 8.279515 6.624791 7.650428 2.807257 2.862985 3.114111 2.683197 8.470558 7.839309 1.821302 0.000000 8.419821 8.035378 5.110090 5.129759 3.794228 6.511781 3.425295 2.722743 2.149267 4.149607 4.401006 4.075894 4.786811 2.759501 5.705815 1.100065 5.791953 5.284023 3.271124 6.679337 6.468448 5.081786 3.799647 4.225963 5.591653 3.763032 2.206574 6.451220 6.321229 0.000000 8.161477 8.263146 4.524096 3.937747 3.680894 5.978886 2.993305 3.175699 2.150272 3.336243 4.188336 4.273287 4.381013 3.719820 5.107350 1.106913 5.463088 5.596594 4.694011 6.530697 6.586804 4.066532 2.675968 4.220471 5.276154 4.486878 3.158130 6.051290 5.439133 1.783308 0.000000 8.075775 8.376657 3.338315 3.524674 2.136818 4.791213 2.807508 3.363691 2.158301 2.910216 4.110897 4.367457 3.318760 4.053709 4.005383 1.107131 5.339323 5.738614 4.509389 6.489363 6.655526 3.943855 2.428066 2.830148 4.285601 5.045837 3.783590 4.764543 4.638329 1.783595 1.783403 0.000000 2.871253 4.976692 6.106721 6.001108 6.250229 7.467185 2.947527 4.476058 4.233672 3.048953 2.202166 3.473718 3.427111 5.912225 4.552742 5.491789 1.092710 3.988842 6.606700 2.171390 3.460889 2.536940 4.079590 4.088406 2.805080 6.133990 6.532213 5.115927 4.589178 6.349626 5.823986 5.612029 0.000000 4.977045 2.871795 8.804056 8.811215 7.959226 10.367777 4.472161 2.944494 4.227099 5.905225 3.473189 2.201248 6.558190 3.025945 8.072056 5.498708 3.988658 1.092491 3.460398 3.460504 2.171532 6.169509 6.534025 6.347130 6.421628 2.461614 4.035698 8.671811 8.549322 5.516476 6.042472 6.263444 5.080924 0.000000 8.058578 6.938434 6.828598 7.351240 5.404078 8.176835 4.407517 2.824440 3.323511 5.534673 4.672111 3.810736 5.741038 2.201438 6.965104 3.466480 5.910464 4.472762 1.103816 6.338898 5.728212 6.450149 5.697461 4.917997 6.149841 3.118202 2.555279 7.430302 7.795555 2.796624 4.412975 3.884133 6.719977 4.350868 0.000000 8.549313 6.776539 8.463868 8.776461 7.062729 9.858199 5.527363 3.458946 4.392883 6.833828 5.522552 4.318843 7.262855 2.170928 8.563201 4.646686 6.701831 4.554135 1.103427 6.839032 5.902790 7.623472 6.998412 6.545907 7.603229 2.514577 2.527078 9.095594 9.316099 3.874008 5.368734 5.325550 7.654627 4.019483 1.784302 0.000000 7.019647 5.412196 7.915011 8.363550 6.671221 9.344111 4.633376 2.798042 3.840902 5.972564 4.338551 3.181565 6.231539 2.201925 7.642379 4.566458 5.342148 3.281966 1.103421 5.379406 4.490812 6.695574 6.397482 5.556734 6.356579 2.566367 3.118343 8.089854 8.412651 4.143185 5.445887 5.119181 6.303835 2.921516 1.789390 1.783948 0.000000 9.835103 11.164853 2.391593 1.000663 3.246506 2.932936 5.260924 6.843482 5.478942 4.135742 6.594190 7.461677 4.417095 7.792753 3.674058 4.706860 7.303282 8.843341 8.498966 8.694451 9.373889 4.489377 3.183928 4.741681 5.409274 8.613612 7.407164 4.455115 3.461650 5.531267 4.313669 4.033813 6.976793 9.606794 7.916954 9.312371 9.052030 0.000000 0.3896552 0.1116020 0.0912477 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= 248 249 249 250 250 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72879 LenC2= 12312 LenP2D= 37704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.64D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2156.51286260224 -2155.99205909412 0.520803508125 -2156.73545487139 -0.743395777272 -2157.08825580059 -0.352800929198 -2157.11895182094 -0.030696020353 -2157.15619122907 -0.037239408133 -2157.15729931541 -0.001108086340 -2157.15737042542 -0.000071110010 -2157.15746965170 -0.000099226279 -2157.15747031156 -0.000000659853 -2157.15757899901 -0.000108687459 -2157.15757882652 0.000000172498 -2157.15757910205 -0.000000275530 -2157.15757952056 -0.000000418509 -2157.15757953385 -0.000000013300 -2157.15757953555 -0.000000001698 -2157.15757953567 -0.000000000119 -2157.15757953571 -0.000000000035 -2157.15757953580 -0.000000000096 -2157.15757954 19 2.152312727747e+03 -9.341578301667e+03 2.893447890318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66767309e+00 -3.71640380e+00 -2.40047803e+00 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 17 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004692691 0.029981509 0.000264411 -0.024620859 0.015988954 0.008245893 -0.013583075 -0.002501202 -0.077783750 0.071467872 0.020717596 -0.046776023 0.009355577 -0.147983415 0.094555905 -0.029721740 0.144307917 0.069989092 0.024790873 0.011897937 -0.012415374 -0.018209989 -0.017900055 0.000414660 0.014020447 -0.023688564 0.001807936 0.012078165 0.004962099 -0.010982823 0.000086305 0.016966159 0.000357492 -0.013152803 0.005823559 0.005279012 -0.003861974 0.000682744 0.010675432 -0.010378350 -0.012745091 0.000571707 -0.041771371 -0.010576874 -0.042839840 -0.008222269 0.013771911 0.003205649 -0.002264449 -0.003517099 0.001048930 0.003545977 0.001101400 -0.001260967 -0.000143350 -0.000437760 0.008053652 0.013571479 -0.008175362 -0.004874744 0.002216602 -0.016353896 -0.000096938 -0.002389596 0.004369212 -0.002627378 0.001373509 -0.004142956 -0.003512397 0.002227350 -0.006102080 0.003947331 -0.001718209 0.005728894 0.003602115 -0.003988525 0.003057126 -0.002811373 0.001318533 -0.002986273 -0.004278471 0.002978008 0.005126512 -0.001655888 0.003594676 -0.003548648 -0.003682420 0.001055578 -0.008796283 0.001025121 0.004191783 -0.010587540 -0.007628949 0.007874696 -0.004303255 -0.001504103 0.002255534 0.007731305 -0.001055965 -0.007269117 0.000577035 0.002703461 0.005920616 -0.002916269 0.002695370 -0.002781084 -0.004282630 0.001614277 -0.002038397 0.003316916 0.004880817 0.006884265 -0.004563533 0.000849138 0.147983415 0.026895917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2157.26418300776 -2157.26424012178 -0.000057114021 -2157.26423551200 0.000004609778 -2157.26438108624 -0.000145574240 -2157.26437995867 0.000001127573 -2157.26438135371 -0.000001395047 -2157.26438138636 -0.000000032644 -2157.26438160598 -0.000000219622 -2157.26438160751 -0.000000001529 -2157.26438160931 -0.000000001797 -2157.26438160933 -0.000000000021 -2157.26438160944 -0.000000000116 -2157.26438161 12 2.149717295171e+03 -9.312614528803e+03 2.881466586462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.828845 -100.827720 -88.433259 -18.920647 -18.906637 -18.903798 -14.235809 -14.234830 -10.165506 -10.113026 -10.112746 -10.112219 -10.111961 -10.099947 -10.094805 -10.093728 -10.073923 -10.072610 -10.067391 -10.052288 -10.025049 -9.307574 -9.306448 -8.024121 -7.134079 -7.132972 -7.119429 -7.118571 -7.118298 -7.117431 -6.043985 -6.043055 -6.040664 -1.134225 -1.120455 -1.035864 -1.027113 -1.021126 -0.967366 -0.914385 -0.905453 -0.897887 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74386 1.22397 0.97530 1.00923 1.10100 0.92281 1.80321 1.78167 1.80192 0.22666 0.22880 0.22741 0.93621 0.65725 0.91228 0.91042 0.53285 0.93454 0.74386 1.22397 0.97530 1.00923 1.10121 0.92267 1.78253 1.80206 1.80220 0.22872 0.22675 0.22738 0.66843 0.92153 0.91601 0.54663 0.88944 0.93900 0.74110 1.22728 0.97834 1.00533 1.17217 0.52477 1.79690 1.79811 1.79429 0.20792 0.20916 0.21051 0.71081 0.71203 0.64894 0.28297 0.45299 0.47450 1.13260 0.85928 0.95882 0.95717 1.17249 1.22609 0.95123 0.47263 0.49404 0.37049 1.13285 0.85892 0.97857 1.01901 1.10010 1.06385 1.10118 0.42605 0.41176 0.43386 1.13293 0.85877 0.99132 1.01871 0.83920 1.23444 1.16810 0.27824 0.48871 0.45057 1.15918 0.83098 0.82582 0.73851 0.99587 0.97957 1.11257 0.10576 0.05590 0.38300 1.15921 0.83095 0.82866 0.73914 0.98074 0.99802 1.10155 0.06858 0.10586 0.38383 1.17443 0.81416 0.78077 0.24674 0.86154 0.87189 0.79011 -0.02996 -0.03658 0.14059 1.17429 0.81419 0.73204 0.69707 0.77662 0.95273 0.91773 0.06014 0.20550 0.10789 1.17425 0.81394 0.75935 0.31210 0.81933 0.93924 0.86388 -0.07098 -0.08531 0.18433 1.17426 0.81394 0.75940 0.31495 0.94757 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0.23501 0.50804 0.25152 0.46657 0.12968 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.070599 0.073103 1.051887 -0.594856 -0.526142 -0.460990 -0.187160 -0.196538 0.386310 -0.438181 0.289878 0.281091 -0.386151 -0.389846 -0.593643 -0.797204 -0.292677 -0.291848 -0.633293 -0.110393 -0.113571 0.261566 0.312090 0.280178 0.268144 0.254260 0.250693 0.325826 0.313764 0.265556 0.279920 0.337149 0.283439 0.289604 0.233025 0.260211 0.240447 0.403753 1.00000 -4.93527950e-01 -1.68509238e+00 -9.09294251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2544 -4.2831 -2.3112 5.0259 -122.7906 -111.9502 -139.4523 17.8693 -15.2969 1.8147 1.9404 12.7808 -14.7212 17.8693 -15.2969 1.8147 -15.4837 -65.8746 85.7091 9.3101 -23.1413 -26.2486 39.7567 -8.6862 20.6261 41.3267 -9902.1020 -3059.0817 -667.2251 976.8362 -489.8561 1001.6417 265.8773 -95.5383 308.5666 -1974.2428 -1657.6167 -638.4675 231.6491 -105.6302 298.5589 0 -2157.2643816 9.051E-9 1.316E-5 1.442656,9.5022186,-10.9448747,13.2853535,-11.3728621,1.3491805 C01 [X(C13H17Cl2N2O3S1)] -0.2545478 -1.6678601 -0.5258204 @ -0.000007966 0.000005676 0.000002200 -0.000007832 -0.000007154 -0.000002625 0.000012868 -0.000009013 -0.000027754 0.000007572 -0.000006541 0.000071311 -0.000004688 -0.000014918 -0.000010825 -0.000036641 0.000026424 -0.000007846 -0.000016207 -0.000016001 0.000007840 0.000005238 0.000000584 -0.000024766 0.000005631 -0.000010287 0.000011665 0.000029255 0.000016188 -0.000010037 0.000007902 0.000005411 -0.000012450 -0.000005452 -0.000006505 0.000003594 0.000024618 0.000005175 0.000007900 -0.000004039 -0.000005726 0.000011188 -0.000007059 0.000025691 -0.000000041 0.000025855 0.000014600 -0.000041595 0.000001092 -0.000007363 0.000013988 0.000008548 -0.000010624 -0.000001848 -0.000000992 -0.000004846 -0.000003333 -0.000002888 -0.000015324 -0.000004709 -0.000002773 -0.000001771 0.000003660 -0.000012142 0.000007435 0.000005884 0.000000523 0.000002171 0.000006938 -0.000018845 0.000000245 0.000007944 -0.000008519 -0.000001765 0.000005867 0.000003725 -0.000007532 -0.000017234 0.000003315 -0.000001835 -0.000001889 -0.000000332 0.000006124 0.000004103 0.000002724 0.000015246 0.000010443 0.000011780 -0.000002346 0.000005746 -0.000009817 0.000002682 -0.000000512 -0.000002852 0.000000209 0.000017527 -0.000006190 0.000005292 0.000000510 -0.000003515 -0.000007112 -0.000007253 0.000000607 -0.000002804 -0.000007828 0.000004833 -0.000006003 -0.000008078 -0.000000113 -0.000007030 -0.000004834 0.000002776 0.000013347 -0.000002847 335.1216999999998 AuxInfo=1/0/N:19,16,14,13,10,15,18,17,9,21,20,12,11,2,1,8,7,4,5,6,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:38ClClSOO1O1NNC3CC3C3CCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s7s8;s7;s7;s8s11;s10;s8;s3s13;s9;s11;s12;s14;s1s17;s2s18s20;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000090475 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H17Cl2N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.1216999999998 1 1 AuxInfo=1/0/N:19,16,14,13,10,15,18,17,9,21,20,12,11,2,1,8,7,4,5,6,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:38ClClSOO1O1NNC3CC3C3CCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s7s8;s7;s7;s8s11;s10;s8;s3s13;s9;s11;s12;s14;s1s17;s2s18s20;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15101.inp" -scrdir="/scratch/" chk=000090475-Freq.chk nprocshared=8 mem=31GB #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 000090475 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000062 0.112484 0.027754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037617e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2124.1662549501 268 608 268 91 91 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.1216999999998 AuxInfo=1/0/N:19,16,14,13,10,15,18,17,9,21,20,12,11,2,1,8,7,4,5,6,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:38ClClSOO1O1NNC3CC3C3CCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s7s8;s7;s7;s8s11;s10;s8;s3s13;s9;s11;s12;s14;s1s17;s2s18s20;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252081 0.000000 8.908939 10.252088 0.000000 8.865691 10.259067 1.871942 0.000000 8.913370 9.745890 1.623808 2.811791 0.000000 10.244260 11.749289 1.608204 2.860704 2.809551 0.000000 5.325570 5.966894 4.519666 4.392759 4.076028 6.111965 0.000000 5.968715 5.324752 6.176673 6.130645 5.229656 7.756063 2.231662 0.000000 6.318837 6.316194 4.860060 4.765483 3.994305 6.449862 1.377463 1.373206 0.000000 5.838888 7.103808 3.396585 3.182848 3.448587 4.935547 1.480698 3.665953 2.544727 0.000000 4.050991 4.585650 5.767122 5.691851 5.362772 7.321173 1.413631 2.275278 2.274012 2.568087 0.000000 4.585640 4.050524 6.672776 6.635968 5.964444 8.251821 2.272295 1.414836 2.271280 3.707907 1.420493 0.000000 6.125109 7.584195 2.839822 3.450862 3.021810 4.207191 2.507515 4.480389 3.442011 1.552360 3.330986 4.455908 0.000000 7.098252 5.820212 7.204887 7.193970 6.037346 8.734083 3.679189 1.489274 2.558238 5.055753 3.714834 2.567180 5.809293 0.000000 7.292223 9.033603 1.955397 2.793225 2.915931 2.975846 3.858278 5.870307 4.698268 2.571997 4.783471 5.943440 1.525838 7.148529 0.000000 7.765235 7.768581 4.330056 4.201610 3.238879 5.827293 2.546446 2.555797 1.490202 3.102824 3.715703 3.719166 3.878535 3.145477 4.783340 0.000000 2.754765 4.123977 6.423045 6.347878 6.291851 7.882913 2.573691 3.618809 3.656824 3.205100 1.406313 2.468121 3.732328 4.988753 5.069388 5.055266 0.000000 4.123930 2.754395 8.012745 8.001799 7.311316 9.573854 3.616131 2.573109 3.653163 4.985677 2.468191 1.406156 5.636514 3.191538 7.144670 5.060225 2.896396 0.000000 7.643400 6.175809 7.551989 7.896272 6.220398 8.981930 4.494866 2.518869 3.436558 5.801913 4.491953 3.367603 6.194245 1.540607 7.527991 3.871311 5.683280 3.776342 0.000000 1.795656 2.805396 7.788594 7.746551 7.563918 9.243252 3.775048 4.176939 4.614140 4.592238 2.399092 2.789993 5.055093 5.313288 6.413042 6.088938 1.408313 2.474060 5.914253 0.000000 2.805598 1.795026 8.484357 8.469041 8.003336 9.999981 4.175811 3.775550 4.613045 5.318595 2.790633 2.399167 5.861251 4.580388 7.323361 6.091288 2.474672 1.408232 5.106462 1.429107 0.000000 5.362173 7.000106 4.066068 3.544343 4.417769 5.486436 2.100489 4.277520 3.328170 1.104184 2.743916 4.045560 2.204638 5.719951 2.959894 4.018976 2.959048 5.175247 6.594338 4.343537 5.269325 0.000000 6.858150 7.982059 2.909211 2.308711 2.973920 4.459466 2.110009 3.987047 2.685178 1.102011 3.411958 4.350176 2.201250 5.220949 2.731243 2.708364 4.203722 5.702969 6.041703 5.566575 6.190307 1.769972 0.000000 6.582848 7.642517 2.889662 3.867214 2.522475 4.244459 2.642655 4.172615 3.193020 2.188096 3.504354 4.347077 1.105895 5.342767 2.157117 3.493482 4.149305 5.538724 5.500043 5.358961 5.946079 3.097246 2.658310 0.000000 5.326849 7.051393 3.807105 4.427734 4.052011 5.014032 2.889607 4.802930 4.005188 2.199289 3.241981 4.456552 1.107054 6.184507 2.135025 4.725316 3.249440 5.440569 6.505654 4.471639 5.420957 2.472869 3.104268 1.776470 0.000000 6.938344 5.286023 8.141039 8.001167 7.056455 9.699869 4.273297 2.095386 3.337684 5.709678 4.018199 2.704864 6.573767 1.103523 7.959653 4.075998 5.134593 2.892709 2.194526 5.211378 4.275931 6.219169 5.937418 6.212958 6.847030 0.000000 7.957266 6.814508 7.079021 6.927813 5.866489 8.572147 4.005428 2.110715 2.710671 5.230043 4.349468 3.397101 6.089679 1.101910 7.293334 2.788117 5.694689 4.170281 2.194873 6.167381 5.533686 5.932544 5.161348 5.629710 6.630784 1.769432 0.000000 7.677544 9.503138 2.446375 3.685191 3.376066 2.970937 4.701295 6.612372 5.518818 3.544547 5.495087 6.628329 2.207257 7.854986 1.101758 5.616960 5.668062 7.752653 8.059382 6.928323 7.861294 3.920318 3.797502 2.563045 2.462834 8.693862 8.064441 0.000000 7.359623 9.352170 2.445290 2.605935 3.692896 3.259387 4.245963 6.396697 5.205185 2.801383 5.126826 6.390866 2.242164 7.734693 1.100347 5.315440 5.261275 7.573228 8.279514 6.624790 7.650428 2.807257 2.862985 3.114111 2.683196 8.470558 7.839308 1.821302 0.000000 8.419821 8.035378 5.110090 5.129759 3.794228 6.511782 3.425295 2.722743 2.149267 4.149608 4.401005 4.075894 4.786811 2.759501 5.705815 1.100064 5.791953 5.284022 3.271124 6.679337 6.468448 5.081786 3.799647 4.225962 5.591653 3.763032 2.206574 6.451220 6.321228 0.000000 8.161478 8.263146 4.524096 3.937747 3.680894 5.978886 2.993306 3.175699 2.150272 3.336244 4.188336 4.273288 4.381013 3.719820 5.107350 1.106913 5.463089 5.596594 4.694010 6.530697 6.586805 4.066533 2.675968 4.220471 5.276155 4.486878 3.158130 6.051290 5.439132 1.783307 0.000000 8.075776 8.376657 3.338315 3.524674 2.136818 4.791214 2.807509 3.363691 2.158302 2.910217 4.110898 4.367457 3.318760 4.053709 4.005383 1.107131 5.339324 5.738614 4.509388 6.489363 6.655527 3.943856 2.428066 2.830148 4.285602 5.045837 3.783590 4.764543 4.638330 1.783595 1.783403 0.000000 2.871253 4.976691 6.106721 6.001108 6.250229 7.467185 2.947527 4.476057 4.233672 3.048953 2.202166 3.473718 3.427111 5.912225 4.552742 5.491789 1.092710 3.988842 6.606699 2.171389 3.460889 2.536940 4.079590 4.088407 2.805080 6.133990 6.532212 5.115927 4.589178 6.349625 5.823987 5.612029 0.000000 4.977045 2.871794 8.804057 8.811216 7.959226 10.367777 4.472162 2.944494 4.227100 5.905226 3.473189 2.201249 6.558190 3.025946 8.072057 5.498708 3.988659 1.092491 3.460398 3.460505 2.171532 6.169509 6.534026 6.347130 6.421629 2.461614 4.035698 8.671812 8.549322 5.516476 6.042473 6.263444 5.080924 0.000000 8.058577 6.938433 6.828598 7.351239 5.404079 8.176836 4.407517 2.824439 3.323510 5.534674 4.672110 3.810736 5.741038 2.201438 6.965104 3.466479 5.910464 4.472761 1.103816 6.338897 5.728212 6.450149 5.697461 4.917997 6.149841 3.118202 2.555279 7.430302 7.795554 2.796624 4.412975 3.884132 6.719976 4.350868 0.000000 8.549313 6.776538 8.463869 8.776461 7.062730 9.858199 5.527363 3.458946 4.392883 6.833829 5.522552 4.318843 7.262855 2.170928 8.563201 4.646686 6.701831 4.554134 1.103428 6.839032 5.902790 7.623472 6.998412 6.545907 7.603230 2.514578 2.527078 9.095594 9.316098 3.874009 5.368735 5.325550 7.654627 4.019483 1.784302 0.000000 7.019647 5.412195 7.915011 8.363551 6.671222 9.344112 4.633376 2.798042 3.840902 5.972565 4.338551 3.181565 6.231539 2.201925 7.642380 4.566458 5.342149 3.281965 1.103421 5.379406 4.490812 6.695574 6.397482 5.556734 6.356579 2.566367 3.118343 8.089854 8.412651 4.143185 5.445888 5.119181 6.303835 2.921516 1.789390 1.783948 0.000000 9.835103 11.164853 2.391593 1.000663 3.246506 2.932936 5.260924 6.843481 5.478942 4.135742 6.594191 7.461676 4.417095 7.792753 3.674058 4.706860 7.303282 8.843341 8.498965 8.694451 9.373890 4.489378 3.183928 4.741681 5.409274 8.613612 7.407164 4.455115 3.461650 5.531266 4.313669 4.033814 6.976794 9.606794 7.916954 9.312371 9.052030 0.000000 C13H17Cl2N2O3S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.1216999999998 AuxInfo=1/0/N:19,16,14,13,10,15,18,17,9,21,20,12,11,2,1,8,7,4,5,6,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:38ClClSOO1O1NNC3CC3C3CCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s7s8;s7;s7;s8s11;s10;s8;s3s13;s9;s11;s12;s14;s1s17;s2s18s20;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3896552 0.1116020 0.0912477 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72879 LenC2= 12312 LenP2D= 37704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.64D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2156.58544345359 -2156.17153183440 0.413911619193 -2156.30022039186 -0.128688557465 -2156.17899850641 0.121221885446 -2157.13011123186 -0.951112725447 -2156.92716811223 0.202943119637 -2157.24842911105 -0.321260998830 -2157.25959871489 -0.011169603838 -2157.26332498196 -0.003726267064 -2157.26408905373 -0.000764071776 -2157.26414831200 -0.000059258268 -2157.26415535334 -0.000007041335 -2157.26435440935 -0.000199056015 -2157.26435274547 0.000001663883 -2157.26435462606 -0.000001880594 -2157.26435482249 -0.000000196427 -2157.26435527265 -0.000000450161 -2157.26435528642 -0.000000013775 -2157.26435528864 -0.000000002220 -2157.26435528902 -0.000000000377 -2157.26435528911 -0.000000000088 -2157.26435528911 -0.000000000001 -2157.26435529 22 2.149717279914e+03 -9.312614773875e+03 2.881466883722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645791. IVT= 238290 IEndB= 238290 NGot= 4160749568 MDV= 3510836198 LenX= 3510836198 LenY= 3510763933 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418859. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 6.08D+02 1.38D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.88D+02 3.81D+00. 114 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.36D+00 1.42D-01. 114 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.87D-03 4.56D-03. 87 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.02D-07 4.41D-05. 14 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.55D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.51D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.783 19.672 224.708 14.631 2.160 124.566 542.572 29.201 459.768 23.530 -4.749 246.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2828.900S 2017-06-16T20:40:38.000+02:00 -100.82884 -100.82772 -88.43326 -18.92064 -18.90664 -18.90379 -14.23582 -14.23482 -10.16549 -10.11303 -10.11275 -10.11221 -10.11195 -10.09995 -10.09481 -10.09373 -10.07393 -10.07261 -10.06740 -10.05229 -10.02505 -9.30757 -9.30645 -8.02412 -7.13407 -7.13297 -7.11942 -7.11857 -7.11830 -7.11743 -6.04399 -6.04305 -6.04066 -1.13422 -1.12045 -1.03586 -1.02711 -1.02112 -0.96736 -0.91438 -0.90545 -0.89789 -0.86239 -0.85297 -0.83674 -0.81293 -0.78830 -0.76331 -0.73528 -0.72001 -0.71696 -0.69301 -0.67896 -0.63818 -0.62360 -0.60827 -0.60118 -0.58860 -0.58775 -0.58269 -0.56103 -0.55693 -0.55417 -0.54834 -0.54456 -0.53401 -0.52653 -0.51917 -0.51643 -0.50745 -0.50453 -0.49678 -0.49194 -0.48833 -0.48225 -0.47157 -0.46811 -0.46454 -0.45293 -0.43653 -0.41289 -0.41242 -0.40449 -0.39949 -0.39367 -0.38055 -0.37822 -0.37586 -0.36783 -0.35819 -0.34720 -0.24191 -0.22338 -0.19020 -0.17845 -0.17558 -0.16047 -0.13760 -0.11093 -0.10748 -0.08141 -0.06889 -0.06107 -0.05807 -0.05020 -0.04350 -0.03651 -0.03185 -0.02854 -0.02548 -0.02148 -0.01774 -0.00406 0.00032 0.00215 0.01517 0.02147 0.02697 0.03154 0.03833 0.04079 0.05375 0.06017 0.06543 0.07286 0.07683 0.08340 0.08524 0.09474 0.10068 0.11060 0.11829 0.13207 0.13535 0.14034 0.14669 0.15188 0.15989 0.16580 0.17831 0.18226 0.18588 0.20367 0.20744 0.21672 0.21853 0.22368 0.22586 0.23364 0.23801 0.24446 0.24694 0.24990 0.25812 0.27316 0.27885 0.28582 0.29133 0.29515 0.31703 0.32411 0.32895 0.34469 0.35786 0.37021 0.38748 0.39272 0.40023 0.40548 0.41396 0.42076 0.43129 0.46582 0.47293 0.48579 0.49820 0.50187 0.51336 0.52725 0.54338 0.55425 0.56637 0.57493 0.58458 0.60200 0.60845 0.61513 0.62516 0.63355 0.65636 0.66743 0.68576 0.70089 0.72442 0.73143 0.73956 0.74851 0.75619 0.76552 0.77906 0.78957 0.80587 0.82042 0.82382 0.83016 0.84939 0.87061 0.88900 0.89924 0.91388 0.93458 0.94388 0.95625 0.96726 0.98739 0.99097 0.99925 1.00761 1.01752 1.03434 1.04836 1.07725 1.10792 1.11670 1.13968 1.15909 1.17797 1.19461 1.24471 1.26119 1.29867 1.33283 1.36505 1.39452 1.48907 4.90412 4.93297 4.95671 5.73760 5.73788 5.77331 5.77859 5.80164 5.84313 7.09523 8.65295 8.80172 22.13711 22.28170 22.33513 22.36397 22.38928 22.43710 22.44366 22.48426 22.49247 22.50101 22.53096 22.54652 22.62865 31.32479 31.37938 41.23614 41.28415 41.32621 191.30669 217.55300 217.71681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.070588 0.073074 1.052027 -0.594894 -0.526167 -0.461008 -0.187167 -0.196585 0.386520 -0.437989 0.289589 0.280931 -0.386405 -0.389985 -0.593605 -0.797191 -0.292487 -0.291829 -0.633278 -0.110368 -0.113491 0.261544 0.312045 0.280217 0.268219 0.254304 0.250695 0.325821 0.313736 0.265561 0.279911 0.337135 0.283442 0.289626 0.233045 0.260229 0.240441 0.403748 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O O N N C C C C C C C C C C C C C 0.070588 0.073074 1.052027 -0.191146 -0.526167 -0.461008 -0.187167 -0.196585 0.386520 0.135600 0.289589 0.280931 0.162031 0.115013 0.045953 0.085417 -0.009044 -0.002202 0.100437 -0.110368 -0.113491 1.00000 1.89708964e-01 1.51186000e+00 8.95764701e-01 2.96783062e+02 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