Gaussian 09 GINC-KIMIK2076 CBGUSER 000178680 EM64L-G09RevD.01 13-Sep-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 356.40039999999976 0 1 AuxInfo=1/0/N:19,22,24,23,21,20,15,16,11,12,13,18,8,17,7,9,14,10,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:38SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s8;s8;;s2s4s6;s11s13;s12s13;s6;s17;s13;s17;s18;s18;s20;s21s23;s11;s12;s15;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6907.inp" -scrdir="/scratch/" chk=000178680.chk nprocshared=4 mem=3GB #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 000178680 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 32 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 11 11 12 12 13 13 13 15 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 9 10 9 14 10 7 14 7 8 10 14 17 9 11 12 15 25 16 26 15 16 19 27 28 18 20 21 22 29 30 31 23 32 24 33 34 35 36 24 37 38 1.6989 1.8048 1.6943 1.7658 1.6736 1.395 1.3803 1.3883 1.4319 1.4228 1.2888 1.406 1.3289 1.3949 1.3949 1.395 1.0846 1.3948 1.0828 1.3947 1.3949 1.4916 1.0869 1.0869 1.3919 1.3921 1.3949 1.4937 1.0953 1.0953 1.0945 1.3949 1.0869 1.3949 1.0868 1.0941 1.0952 1.0957 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 9 7 7 7 8 14 4 4 5 5 5 11 1 1 2 1 1 3 8 8 15 8 8 16 15 15 16 2 2 4 11 11 13 12 12 13 6 6 18 17 17 21 13 13 13 29 29 30 17 17 23 18 18 24 18 18 18 34 34 35 20 20 24 21 21 23 1 2 4 5 5 5 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 14 14 8 10 10 17 5 9 9 11 12 12 2 7 7 3 5 5 15 25 25 16 26 26 16 19 19 4 6 6 13 27 27 13 28 28 18 20 20 21 22 22 29 30 31 30 31 31 23 32 32 24 33 33 34 35 36 35 36 36 24 37 37 23 38 38 90.6348 87.0912 103.7053 123.4941 111.5442 124.9545 115.7941 124.5636 119.5337 115.7776 119.9875 120.012 120.0005 133.808 113.5064 112.604 120.3355 108.4557 131.037 119.9982 122.9212 116.9616 119.9996 123.3137 116.3181 120.0047 120.0051 119.9901 117.0551 121.7265 121.2183 119.997 119.3459 120.6499 120.0 119.36 120.6254 120.5844 119.0092 120.4064 119.796 121.1888 119.0153 111.131 111.1638 110.07 106.9788 108.7135 108.6825 119.7973 120.791 119.4115 120.0019 120.9079 119.09 110.6432 110.9915 111.4851 109.2214 107.7356 106.6185 119.9977 120.0012 120.0011 120.0007 120.0119 119.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 14 14 9 9 14 14 7 7 8 8 10 10 7 7 10 10 7 7 8 8 17 17 14 14 4 4 5 5 5 5 12 12 5 5 11 11 8 8 25 25 8 8 26 26 16 16 19 19 15 15 19 19 15 15 15 16 16 16 6 6 20 20 6 6 18 18 17 17 22 22 17 17 17 21 21 21 17 17 32 32 18 18 33 33 20 20 37 37 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 9 9 10 10 9 9 14 14 7 7 14 14 7 7 7 7 8 8 8 8 10 10 10 10 14 14 17 17 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 7 3 5 1 7 4 6 5 9 2 6 4 9 4 9 11 12 11 12 1 3 1 3 2 4 18 20 1 2 1 2 15 25 15 25 16 26 16 26 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 29 30 31 29 30 31 21 22 21 22 23 32 23 32 24 33 24 33 34 35 36 34 35 36 24 37 24 37 23 38 23 38 21 38 21 38 177.9065 1.5185 173.2248 -2.5178 -175.9208 0.4914 0.1548 -179.96 176.8791 1.1242 -0.6893 179.4249 3.0313 178.9297 -177.8989 -2.0004 29.9981 -150.0004 -148.9463 31.0552 2.9404 -172.1867 -178.006 6.8669 0.1178 179.9983 90.0066 -89.9999 176.0777 -1.0995 -0.0407 -177.2179 -179.9945 4.0924 0.004 -175.9092 179.9985 7.2299 0.0 -172.7685 -0.008 -179.0413 176.1435 -2.8898 0.0 -178.6219 173.2603 -5.3616 0.008 179.0285 -179.994 -0.9736 -0.004 178.6002 179.998 -1.3977 -148.8346 -29.7997 90.674 31.1634 150.1982 -89.328 179.9978 -0.0045 0.0044 -179.998 -179.9933 -0.149 0.0002 179.8446 -0.0061 179.8754 179.9961 -0.1224 -74.8884 46.5355 165.2358 105.1093 -133.4668 -14.7665 -0.003 179.9752 -179.8495 0.1287 0.0034 179.9712 -179.8803 0.0876 0.0012 -179.9667 -179.977 0.0552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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= 17020 NPrTT= 84798 LenC2= 13587 LenP2D= 40999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00599 0.00682 0.00899 0.01327 0.01501 0.01548 0.01640 0.01645 0.01687 0.02029 0.02140 0.02152 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02165 0.02166 0.02172 0.02174 0.02188 0.02190 0.02252 0.02272 0.02380 0.02701 0.03341 0.04182 0.07167 0.07206 0.07302 0.07325 0.11639 0.15594 0.15923 0.15980 0.15995 0.16000 0.16001 0.16001 0.16003 0.16005 0.16011 0.16014 0.16035 0.16068 0.16164 0.18884 0.21634 0.22012 0.22178 0.22541 0.22885 0.24125 0.24452 0.24864 0.24995 0.25000 0.25007 0.25086 0.25228 0.25517 0.25835 0.26604 0.28055 0.29150 0.33121 0.33678 0.34033 0.34181 0.34205 0.34218 0.34287 0.34341 0.34475 0.35141 0.35175 0.35190 0.35247 0.35267 0.35307 0.35549 0.35761 0.35948 0.39331 0.39801 0.40793 0.42106 0.42298 0.42587 0.42721 0.43121 0.45029 0.46030 0.46409 0.46469 0.46513 0.46546 0.46561 0.46950 0.47545 0.47948 0.50374 0.53566 0.77262 RFO step: Lambda=-1.12949533D-07. 1 2 3 0.00179488 0.00000169 0.00000000 0.00000114 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.39687 3.54299 3.40879 3.65224 3.17940 2.63875 2.71445 2.64743 2.74610 2.66736 2.39148 2.66861 2.57402 2.66865 2.66763 2.66473 2.06816 2.66311 2.06562 2.68067 2.68254 2.86823 2.07111 2.07129 2.70309 2.68852 2.67280 2.86201 2.08645 2.08596 2.09262 2.66373 2.07141 2.67261 2.07162 2.09031 2.08714 2.08478 2.67075 2.06973 2.06984 1.57109 1.52500 1.94409 2.13441 1.98642 2.16172 2.29191 2.15631 2.07510 2.04790 2.08500 2.09322 2.10491 2.37966 1.93121 1.96658 2.13577 1.88789 2.25904 2.08337 2.09869 2.10110 2.08177 2.09544 2.10597 2.06181 2.11133 2.10989 1.91282 2.28079 2.08858 2.11615 2.08074 2.08628 2.11829 2.08014 2.08475 2.04607 2.13320 2.10291 2.05939 2.10159 2.12214 1.94678 1.94789 1.93478 1.88678 1.87129 1.87286 2.09863 2.09462 2.08924 2.12377 2.07154 2.08787 1.94097 1.93512 1.93909 1.85612 1.88714 1.90274 2.09151 2.09032 2.10132 2.08998 2.09494 2.09823 3.01980 0.00620 3.09488 -0.01646 -3.04138 -0.02959 0.04174 -3.05094 3.06851 0.02408 -0.04425 3.05465 0.11261 -3.12474 -3.06611 -0.02027 0.89351 -2.23667 -2.20717 0.94583 0.02311 -3.08540 3.12690 0.01839 -0.13111 3.06352 2.65288 -0.53668 3.05667 0.01071 0.00621 -3.03974 -3.12751 0.00617 0.00259 3.13627 3.13404 -0.01034 0.00399 -3.14039 -0.01084 3.13514 3.13867 0.00147 -0.00253 -3.14004 -3.14133 0.00435 0.01214 -3.13386 -3.11117 0.02603 -0.00538 3.13211 3.11794 -0.02776 -2.59882 -0.48622 1.60043 0.56157 2.67417 -1.52236 3.11507 -0.03881 0.02056 -3.13331 -3.10705 -0.00564 -0.01495 3.08646 -0.01107 3.13610 -3.14023 0.00694 -1.17626 0.88509 3.00391 1.95260 -2.26924 -0.15041 -0.00077 3.13251 -3.10230 0.03098 -0.00426 -3.13576 3.13171 0.00020 0.01031 -3.14139 -3.12293 0.00856 -0.00004 0.00003 -0.00002 -0.00003 -0.00003 0.00003 -0.00007 -0.00010 0.00000 0.00009 0.00005 0.00000 0.00005 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00001 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 -0.00001 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 -0.00023 0.00001 -0.00016 -0.00029 0.00003 0.00011 -0.00001 -0.00003 0.00001 0.00009 0.00002 -0.00011 0.00009 -0.00001 0.00001 0.00005 0.00001 0.00003 0.00001 0.00001 0.00003 0.00004 0.00002 0.00001 0.00008 0.00009 0.00001 0.00006 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00005 0.00001 0.00002 0.00001 0.00008 0.00003 0.00010 -0.00001 -0.00010 0.00013 0.00019 -0.00015 -0.00007 0.00004 -0.00005 0.00000 -0.00014 0.00008 0.00002 0.00008 -0.00003 -0.00004 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00007 0.00003 0.00000 -0.00002 0.00002 0.00007 0.00001 -0.00007 0.00004 0.00000 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0.00063 0.00027 0.00037 0.00002 -0.00032 -0.00015 -0.00004 0.00013 -0.00010 0.00016 -0.00036 -0.00010 0.00027 -0.00060 0.00070 0.00050 -0.00026 0.00020 0.00008 0.00053 0.00008 0.00009 -0.00009 -0.00008 -0.00014 -0.00033 0.00004 -0.00016 0.00010 0.00013 0.00009 0.00012 0.00001 0.00004 0.00021 0.00024 -0.00006 -0.00008 -0.00006 -0.00009 0.00000 -0.00003 0.00001 -0.00003 0.00099 0.00104 0.00103 0.00099 0.00103 0.00102 0.00001 -0.00011 0.00020 0.00009 0.00010 -0.00005 -0.00011 -0.00026 -0.00018 -0.00008 -0.00007 0.00004 -0.00032 -0.00036 -0.00031 -0.00044 -0.00048 -0.00043 0.00000 -0.00002 0.00015 0.00013 0.00007 0.00007 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00004 -0.00028 0.00016 -0.00016 -0.00056 -0.00008 0.00009 0.00001 -0.00022 0.00001 0.00022 0.00004 -0.00013 0.00014 -0.00002 0.00003 0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00006 0.00003 0.00001 0.00001 0.00009 0.00012 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00012 0.00004 -0.00001 0.00007 -0.00007 0.00031 0.00020 -0.00020 -0.00005 -0.00005 0.00001 0.00004 -0.00017 0.00009 -0.00001 0.00034 -0.00013 -0.00021 -0.00003 0.00000 0.00003 -0.00002 -0.00006 0.00009 -0.00001 0.00003 -0.00002 0.00003 0.00013 -0.00013 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00017 -0.00011 0.00004 -0.00007 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00007 -0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00001 -0.00004 0.00000 -0.00005 0.00001 0.00008 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00102 -0.00001 0.00002 -0.00006 0.00075 -0.00027 0.00027 -0.00065 -0.00069 0.00001 -0.00022 0.00060 0.00092 0.00023 0.00055 -0.00014 0.00029 0.00047 0.00070 0.00088 0.00012 0.00002 -0.00025 -0.00036 0.00021 -0.00080 0.00146 0.00157 -0.00055 0.00022 0.00009 0.00085 0.00008 0.00012 -0.00010 -0.00006 -0.00009 -0.00023 0.00009 -0.00004 0.00006 0.00002 0.00002 -0.00002 -0.00005 -0.00008 0.00009 0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00004 0.00120 0.00122 0.00123 0.00120 0.00122 0.00123 0.00020 0.00014 0.00009 0.00003 -0.00015 -0.00020 -0.00004 -0.00009 -0.00011 -0.00005 -0.00005 0.00001 -0.00040 -0.00049 -0.00041 -0.00046 -0.00055 -0.00047 0.00000 -0.00001 0.00005 0.00004 0.00007 0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 3.39659 3.54315 3.40863 3.65167 3.17932 2.63884 2.71446 2.64721 2.74610 2.66757 2.39153 2.66849 2.57416 2.66863 2.66766 2.66478 2.06817 2.66310 2.06563 2.68066 2.68260 2.86826 2.07113 2.07131 2.70318 2.68864 2.67280 2.86204 2.08646 2.08596 2.09262 2.66371 2.07143 2.67261 2.07163 2.09034 2.08713 2.08479 2.67078 2.06974 2.06985 1.57111 1.52513 1.94413 2.13440 1.98648 2.16165 2.29222 2.15650 2.07490 2.04784 2.08496 2.09323 2.10494 2.37949 1.93131 1.96657 2.13612 1.88776 2.25883 2.08335 2.09869 2.10112 2.08175 2.09537 2.10606 2.06180 2.11136 2.10988 1.91285 2.28093 2.08846 2.11617 2.08071 2.08630 2.11830 2.08013 2.08475 2.04602 2.13336 2.10280 2.05943 2.10152 2.12217 1.94677 1.94788 1.93476 1.88681 1.87127 1.87288 2.09869 2.09458 2.08921 2.12379 2.07150 2.08788 1.94096 1.93508 1.93909 1.85607 1.88716 1.90282 2.09151 2.09035 2.10130 2.08997 2.09495 2.09822 3.01879 0.00619 3.09490 -0.01653 -3.04063 -0.02986 0.04201 -3.05158 3.06782 0.02409 -0.04447 3.05524 0.11353 -3.12451 -3.06556 -0.02042 0.89381 -2.23619 -2.20647 0.94671 0.02323 -3.08539 3.12665 0.01804 -0.13090 3.06273 2.65434 -0.53511 3.05611 0.01093 0.00630 -3.03889 -3.12743 0.00629 0.00249 3.13621 3.13394 -0.01057 0.00408 -3.14043 -0.01078 3.13516 3.13870 0.00145 -0.00258 -3.14012 -3.14124 0.00441 0.01211 -3.13384 -3.11119 0.02605 -0.00537 3.13215 3.11795 -0.02772 -2.59762 -0.48500 1.60166 0.56277 2.67539 -1.52113 3.11527 -0.03866 0.02065 -3.13328 -3.10720 -0.00584 -0.01499 3.08637 -0.01118 3.13605 -3.14028 0.00695 -1.17667 0.88459 3.00350 1.95214 -2.26979 -0.15088 -0.00077 3.13250 -3.10225 0.03102 -0.00419 -3.13571 3.13172 0.00019 0.01029 -3.14139 -3.12293 0.00858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000016 0.006390 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.870543e-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 R40 R41 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 11 11 12 12 13 13 13 15 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 9 10 9 14 10 7 14 7 8 10 14 17 9 11 12 15 25 16 26 15 16 19 27 28 18 20 21 22 29 30 31 23 32 24 33 34 35 36 24 37 38 1.7975 1.8749 1.8039 1.9327 1.6825 1.3964 1.4364 1.401 1.4532 1.4115 1.2655 1.4122 1.3621 1.4122 1.4116 1.4101 1.0944 1.4093 1.0931 1.4185 1.4195 1.5178 1.096 1.0961 1.4304 1.4227 1.4144 1.5145 1.1041 1.1038 1.1074 1.4096 1.0961 1.4143 1.0963 1.1061 1.1045 1.1032 1.4133 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 9 9 7 7 7 8 14 4 4 5 5 5 11 1 1 2 1 1 3 8 8 15 8 8 16 15 15 16 2 2 4 11 11 13 12 12 13 6 6 18 17 17 21 13 13 13 29 29 30 17 17 23 18 18 24 18 18 18 34 34 35 20 20 24 21 21 23 1 2 4 5 5 5 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 14 14 8 10 10 17 5 9 9 11 12 12 2 7 7 3 5 5 15 25 25 16 26 26 16 19 19 4 6 6 13 27 27 13 28 28 18 20 20 21 22 22 29 30 31 30 31 31 23 32 32 24 33 33 34 35 36 35 36 36 24 37 37 23 38 38 90.017 87.3763 111.3881 122.2925 113.8133 123.8574 131.3165 123.5474 118.8945 117.3359 119.4619 119.9324 120.6024 136.3447 110.6504 112.6765 122.3709 108.1683 129.4336 119.3683 120.2462 120.3839 119.2769 120.0596 120.6633 118.1332 120.9704 120.8879 109.5968 130.6799 119.667 121.2466 119.2177 119.5353 121.369 119.1834 119.4471 117.2314 122.2231 120.488 117.9943 120.4124 121.5895 111.5424 111.606 110.8544 108.1046 107.2168 107.3068 120.2424 120.0131 119.7047 121.6831 118.6902 119.6259 111.2094 110.8742 111.1019 106.3478 108.1254 109.0189 119.8349 119.7668 120.3966 119.7469 120.0311 120.2195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 14 14 9 9 14 14 7 7 8 8 10 10 7 7 10 10 7 7 8 8 17 17 14 14 4 4 5 5 5 5 12 12 5 5 11 11 8 8 25 25 8 8 26 26 16 16 19 19 15 15 19 19 15 15 15 16 16 16 6 6 20 20 6 6 18 18 17 17 22 22 17 17 17 21 21 21 17 17 32 32 18 18 33 33 20 20 37 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 9 9 10 10 9 9 14 14 7 7 14 14 7 7 7 7 8 8 8 8 10 10 10 10 14 14 17 17 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 7 3 5 1 7 4 6 5 9 2 6 4 9 4 9 11 12 11 12 1 3 1 3 2 4 18 20 1 2 1 2 15 25 15 25 16 26 16 26 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 29 30 31 29 30 31 21 22 21 22 23 32 23 32 24 33 24 33 34 35 36 34 35 36 24 37 24 37 23 38 23 38 21 38 21 173.0219 0.355 177.3233 -0.9433 -174.2581 -1.6955 2.3914 -174.8057 175.8124 1.3794 -2.5356 175.0183 6.4521 -179.0343 -175.6753 -1.1616 51.1946 -128.1515 -126.4617 54.1923 1.3238 -176.7806 179.1583 1.0539 -7.5123 175.5269 151.9988 -30.7495 175.1341 0.6138 0.356 -174.1643 -179.1932 0.3534 0.1484 179.6949 179.567 -0.5924 0.2286 -179.9308 -0.6213 179.6301 179.8328 0.0842 -0.1452 -179.911 -179.9848 0.2494 0.6953 -179.5569 -178.2567 1.4912 -0.3083 179.4568 178.6446 -1.5903 -148.9014 -27.8582 91.698 32.1755 153.2188 -87.225 178.4801 -2.2235 1.1781 -179.5255 -178.0206 -0.323 -0.8564 176.8412 -0.6344 179.6851 -179.9221 0.3974 -67.3949 50.7117 172.1114 111.8758 -130.0176 -8.6179 -0.0442 179.4799 -177.7489 1.7752 -0.2438 -179.666 179.4338 0.0116 0.5905 -179.9885 -178.9305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.40039999999976 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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 0.74110 1.22725 0.97912 1.00512 1.10251 0.85962 1.79010 1.79751 1.80827 0.21134 0.21010 0.20866 0.60328 0.70144 0.83387 0.23498 0.42211 0.82037 0.74108 1.22728 0.97848 1.00572 1.10608 0.83290 1.79587 1.79146 1.80954 0.21041 0.21095 0.20831 0.68010 0.62221 0.85243 0.32720 0.30539 0.84208 0.74104 1.22735 0.97771 1.00841 1.07476 0.85742 1.79472 1.80290 1.79857 0.21218 0.21065 0.21201 0.64418 0.75153 0.68363 0.42901 0.70784 0.74623 1.13240 0.85917 0.96355 0.88406 1.02580 1.11476 1.29050 0.16616 0.27993 0.43744 1.15916 0.83101 0.82467 0.73191 0.97278 0.97797 1.14579 0.09800 0.05641 0.40710 1.15957 0.83052 0.86458 0.78523 0.94326 1.08911 0.94216 -0.12984 0.21690 0.24919 1.17412 0.81413 0.76561 0.03983 0.86192 0.80989 0.95133 -0.17986 -0.10368 0.15840 1.17429 0.81408 0.76169 0.28546 0.86550 0.86426 0.88449 -0.09177 -0.11597 0.09208 1.17390 0.81407 0.72258 0.82809 0.91781 0.92559 0.94690 0.08217 0.12024 0.31803 1.17450 0.81407 0.76812 0.66587 0.91496 0.80930 0.81844 0.13748 0.22858 0.29846 1.17431 0.81401 0.75347 0.53021 0.94066 0.90293 0.80572 0.15645 0.04286 0.21740 1.17433 0.81399 0.75521 0.51975 0.89477 0.94511 0.80085 0.04122 0.19270 0.21083 1.17438 0.81399 0.76221 0.35345 0.90100 0.90797 0.79003 -0.12426 -0.15698 0.10044 1.17439 0.81393 0.78053 0.47829 0.80298 0.89890 0.86624 0.02634 0.24279 0.23368 1.17434 0.81400 0.75068 0.55052 0.90202 0.92663 0.80877 0.07223 0.21429 0.21625 1.17434 0.81401 0.75162 0.54779 0.92078 0.90516 0.81087 0.20326 0.07098 0.21853 1.17428 0.81381 0.75792 0.40755 0.84618 0.82056 0.96084 -0.06631 0.19416 0.00171 1.17432 0.81387 0.75647 0.36248 0.91845 0.78936 0.90795 -0.13233 0.18512 -0.11619 1.17415 0.81429 0.72540 0.71731 0.91304 0.91028 0.93432 0.19219 0.19415 0.23529 1.17433 0.81402 0.75222 0.51500 0.92316 0.78758 0.93101 0.06496 0.23506 0.16102 1.17436 0.81401 0.75354 0.52939 0.91588 0.77815 0.93929 0.09543 0.23444 0.17414 1.17414 0.81428 0.72407 0.71930 0.93685 0.93363 0.88750 0.24128 0.22607 0.17192 1.17437 0.81413 0.75501 0.51087 0.91205 0.77441 0.94054 0.01172 0.23022 0.10696 1.17437 0.81412 0.75504 0.51572 0.93455 0.77433 0.91918 0.15142 0.23396 -0.03220 0.51687 0.21970 0.51439 0.20199 0.51930 0.23461 0.51944 0.23410 0.51354 0.25966 0.51378 0.25899 0.51115 0.24715 0.51755 0.22443 0.52040 0.23619 0.51336 0.25000 0.51033 0.24025 0.51473 0.25547 0.52002 0.24466 0.52043 0.24728 0.8810 -1.8109 0.0091 2.0138 -145.3355 -170.9462 -155.7564 20.6009 6.2763 -5.8050 12.0105 -13.6001 1.5896 20.6009 6.2763 -5.8050 65.6805 -205.6898 -23.0628 16.9666 -108.5624 -29.4397 48.8571 -58.4990 -1.3859 5.9827 -11399.4482 -3504.8997 -727.1566 603.8449 184.8386 430.6081 -55.9557 -18.8235 -24.1309 -2799.9008 -2094.5374 -708.4959 -80.1464 17.7659 47.8753 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 0 356.40039999999976 AuxInfo=1/0/N:19,22,24,23,21,20,15,16,11,12,13,18,8,17,7,9,14,10,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:38SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s8;s8;;s2s4s6;s11s13;s12s13;s6;s17;s13;s17;s18;s18;s20;s21s23;s11;s12;s15;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.343203 0.000000 3.118261 6.049327 0.000000 3.943957 2.767814 5.242786 0.000000 2.675409 3.966749 2.799986 2.464684 0.000000 5.637237 2.919820 7.500995 2.337593 4.774099 0.000000 2.610268 2.646463 3.991766 1.396365 1.400958 3.516211 0.000000 4.098850 5.138294 3.291170 2.952748 1.453172 5.232953 2.499929 0.000000 1.797546 1.803853 4.249798 2.375561 2.360214 3.842968 1.362114 3.714986 0.000000 1.874870 4.396625 1.682467 3.679739 1.411504 5.869735 2.356237 2.527759 2.597751 0.000000 5.033256 5.541026 4.391585 3.074788 2.474808 5.076282 3.078515 1.412190 4.365294 3.634277 0.000000 4.857013 6.189531 3.370653 4.058907 2.480250 6.268861 3.624076 1.411649 4.739031 3.139970 2.452904 0.000000 6.917522 7.699724 5.385097 5.093271 4.291739 6.949656 5.171676 2.838605 6.481259 5.217326 2.464939 2.466539 0.000000 4.373826 1.932680 6.325422 1.436424 3.677912 1.265519 2.340105 4.371214 2.582628 4.668711 4.449429 5.450265 6.481837 0.000000 6.379498 6.853886 5.315099 4.236491 3.763545 6.007978 4.427063 2.436372 5.745188 4.847132 1.410115 2.822415 1.418549 5.577988 0.000000 6.240414 7.385390 4.509547 4.993520 3.765478 7.040726 4.819708 2.434030 6.031740 4.488052 2.819772 1.409260 1.419539 6.401489 2.434414 0.000000 6.619604 3.485115 8.764608 3.712636 6.100406 1.412169 4.780204 6.635405 4.843907 7.102752 6.475480 7.650356 8.319990 2.440399 7.374469 8.421222 0.000000 7.871101 4.793784 9.875755 4.713310 7.152018 2.426715 5.893891 7.514103 6.083633 8.242174 7.117803 8.554825 8.869199 3.616465 7.851226 9.168803 1.430415 0.000000 8.427768 9.144727 6.720796 6.472769 5.809343 8.145542 6.661762 4.356181 7.984626 6.701045 3.856765 3.857023 1.517803 7.814447 2.555766 2.555577 9.467369 9.874881 0.000000 6.676847 3.393205 9.131142 4.456103 6.640844 2.482114 5.276984 7.377033 5.022436 7.456050 7.442365 8.320069 9.298196 3.069780 8.439309 9.220722 1.422705 2.476930 10.514434 0.000000 8.955241 5.717900 11.146118 6.039863 8.461866 3.712404 7.159101 8.891191 7.198299 9.489275 8.528824 9.915319 10.265109 4.836936 9.260814 10.546624 2.438410 1.414384 11.247003 2.816332 0.000000 8.234453 5.505915 9.858278 4.730794 7.102974 2.844160 6.004899 7.212030 6.464603 8.312597 6.554520 8.269674 8.179099 4.003439 7.093896 8.696212 2.556004 1.514510 9.044610 3.864135 2.557032 0.000000 7.945903 4.635105 10.503434 5.850581 8.044162 3.760979 6.673022 8.779948 6.346289 8.827981 8.801271 9.717460 10.634077 4.458756 9.760149 10.591707 2.455835 2.858485 11.805434 1.409587 2.445633 4.372974 0.000000 9.000126 5.665945 11.438587 6.526110 8.861700 4.240507 7.502457 9.459599 7.322329 9.758793 9.284630 10.444049 11.074363 5.186611 10.129501 11.198340 2.829267 2.470206 12.142882 2.442657 1.414284 3.863125 1.413302 0.000000 4.931966 5.070234 4.813090 2.776941 2.697240 4.559017 2.899909 2.179233 4.074065 3.846524 1.094421 3.444024 3.455349 3.979317 2.178834 3.914189 5.910096 6.476509 4.733336 6.937414 7.876625 5.876992 8.259465 8.673116 0.000000 4.604579 6.258279 3.015222 4.487908 2.702517 6.689940 3.856265 2.175637 4.754223 2.972342 3.441585 1.093078 3.457304 5.777663 3.915483 2.179919 8.020917 9.047280 4.734339 8.522995 10.361356 8.921428 9.913863 10.759080 4.344492 0.000000 7.180875 7.383600 6.252391 4.768576 4.639914 6.247679 5.131918 3.426556 6.427479 5.748564 2.167575 3.918370 2.178596 5.987721 1.095985 3.430883 7.545104 7.829877 2.762025 8.725575 9.220133 6.890237 9.984766 10.207742 2.498677 5.011424 0.000000 6.961200 8.247897 5.000054 5.933294 4.643939 7.941323 5.729019 3.424447 6.880887 5.204462 3.915833 2.166515 2.178610 7.310936 3.430217 1.096082 9.295819 10.064349 2.759786 10.037255 11.420203 9.622048 11.396314 12.035183 5.010244 2.501237 4.340833 0.000000 8.895727 9.616062 7.141263 6.959506 6.305938 8.593420 7.164063 4.876979 8.475712 7.167172 4.609748 4.117282 2.180241 8.281211 3.422389 2.730147 9.888338 10.332181 1.104103 10.871270 11.676088 9.569338 12.148988 12.521934 5.558083 4.826195 3.744790 2.532806 0.000000 8.964540 9.339471 7.517318 6.602228 6.305927 8.030319 6.985496 4.878612 8.335916 7.328855 4.108696 4.620311 2.180838 7.857281 2.714857 3.436270 9.290469 9.541464 1.103844 10.430451 10.886930 8.583373 11.664371 11.875302 4.810557 5.573392 2.504845 3.764709 1.787451 0.000000 8.801155 9.804500 6.798498 7.206981 6.275950 8.986233 7.250319 4.848799 8.529467 7.008802 4.357026 4.336227 2.174092 8.582515 3.099197 3.066988 10.332563 10.747245 1.107366 11.383873 12.134448 9.887907 12.694606 13.041910 5.196124 5.165167 3.222806 3.166030 1.780191 1.781013 0.000000 5.932891 2.773310 8.479359 4.205987 6.143804 2.735035 4.806012 7.008449 4.393246 6.825882 7.276107 7.880490 9.124261 2.882779 8.354952 8.885879 2.187631 3.468291 10.413477 1.096144 3.911888 4.741441 2.172501 3.434524 6.861791 7.957018 8.771575 9.657611 10.729718 10.444743 11.263020 0.000000 9.919817 6.727422 12.020893 6.875840 9.308717 4.588989 8.043529 9.643050 8.154675 10.383029 9.156903 10.676128 10.820735 5.757795 9.786686 11.215133 3.431075 2.165869 11.707122 3.912574 1.096254 2.753679 3.437194 2.175965 8.474303 11.189662 9.634695 12.096057 12.154908 11.254726 12.589077 5.008040 0.000000 7.824229 5.281463 9.408593 4.511078 6.734956 2.944448 5.671653 6.875277 6.115491 7.897018 6.123425 8.045192 7.929051 3.880834 6.725609 8.503353 2.927536 2.174730 8.837101 4.257385 3.239282 1.106147 4.882168 4.473124 5.314747 8.745522 6.468153 9.492619 9.471144 8.388319 9.592837 5.045787 3.441900 0.000000 8.045545 5.555205 9.404263 4.280891 6.619697 2.688561 5.639261 6.561432 6.294060 7.913366 5.895369 7.512651 7.308118 3.811886 6.313043 7.838562 2.811180 2.169246 8.117237 4.171591 3.336528 1.104466 4.874080 4.542747 5.352824 8.190389 6.131788 8.722673 8.584508 7.649457 9.007200 4.904985 3.605825 1.769504 0.000000 9.328960 6.567307 10.916189 5.811528 8.163835 3.926554 7.094914 8.200771 7.562513 9.389887 7.460277 9.231629 8.956485 5.103618 7.878536 9.565197 3.470425 2.171157 9.702825 4.644715 2.663661 1.103217 4.883792 4.074271 6.782254 9.919344 7.565686 10.473430 10.220197 9.144113 10.546348 5.610429 2.401673 1.788834 1.797521 0.000000 8.242487 5.025953 10.933154 6.567742 8.614262 4.649808 7.252334 9.448176 6.772407 9.278015 9.592851 10.334798 11.423720 5.177365 10.602334 11.277102 3.446726 3.953656 12.633648 2.172436 3.441592 5.468124 1.095255 2.182534 9.088868 10.431145 10.894187 12.042178 12.938956 12.550500 13.522498 2.496695 4.346041 5.959255 5.946089 5.959481 0.000000 9.987814 6.645858 12.494147 7.618987 9.942208 5.335622 8.576365 10.554021 8.344432 10.812664 10.374318 11.530845 12.148819 6.270639 11.204543 12.279723 3.924557 3.456766 13.194195 3.436913 2.179553 4.735694 2.180689 1.095314 9.751912 11.831986 11.258123 13.106018 13.561208 12.901172 14.101727 4.341154 2.504377 5.356253 5.460835 4.754317 2.518782 0.000000 0.2937766 0.1027923 0.0788877 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= 271 272 272 272 272 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 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= 17020 NPrTT= 84798 LenC2= 13381 LenP2D= 40145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.16D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 271 271 271 271 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2071.29960328495 -2070.87728925377 0.422314031181 -2071.47700748430 -0.599718230530 -2071.65147184939 -0.174464365090 -2071.72920097442 -0.077729125024 -2071.74255629209 -0.013355317671 -2071.74392720120 -0.001370909118 -2071.74418828663 -0.000261085421 -2071.74425528219 -0.000066995563 -2071.74426088474 -0.000005602548 -2071.74426148925 -0.000000604514 -2071.74426555460 -0.000004065345 -2071.74425920331 0.000006351289 -2071.74426974404 -0.000010540731 -2071.74426999581 -0.000000251767 -2071.74427000524 -0.000000009437 -2071.74427000630 -0.000000001054 -2071.74427000631 -0.000000000016 -2071.74427000637 -0.000000000053 -2071.74427001 19 2.066277309346e+03 -9.605755249897e+03 3.104287978843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277922 IEndB= 277922 NGot= 402653184 MDV= 402477459 LenX= 402477459 LenY= 402391754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.46606753e-01 -7.12452635e-01 3.57072649e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006170869 0.045737288 0.002009051 0.060583687 0.033197339 -0.001171157 -0.011033510 0.004337880 0.000623913 -0.013479369 0.010294255 0.000831971 -0.005289209 0.011098394 -0.001243672 -0.023429540 -0.007391238 0.002792858 -0.046061358 -0.019229418 0.000545388 0.003889383 0.008804985 0.000162172 -0.002098852 0.004952978 0.003021347 -0.010558567 -0.009307967 0.002834768 0.005905723 -0.009918310 0.015090851 -0.009907961 0.005036788 -0.016458950 -0.012020200 -0.012747465 -0.001433233 0.042645729 -0.059988014 -0.007735928 0.006176265 0.001200236 0.001973569 0.002023730 0.005078934 -0.000879454 -0.001733249 -0.006417831 -0.008679554 0.006580316 -0.002959783 0.025648198 -0.003820200 -0.006842570 -0.003631525 0.003903720 0.002038175 -0.017975579 0.008354366 0.001915086 -0.002053812 -0.001472235 -0.005901685 0.006447767 0.003858941 0.001689458 -0.010280060 0.013834685 0.004174639 -0.000309130 0.007198686 0.002239687 -0.000457596 0.003680235 0.008768193 0.002750226 0.000522282 -0.005352620 0.001245913 -0.004907232 0.000380055 -0.002399001 -0.005661605 0.000833696 -0.002908053 0.000786675 -0.005934861 0.002038179 -0.006615053 -0.002314171 0.005056213 -0.005015927 -0.001705051 -0.003167882 0.000806915 -0.000665830 0.006479640 -0.007270893 0.003651142 0.004295252 -0.007104120 -0.002971111 0.000004139 0.004115746 0.001627151 0.003161364 0.002325128 0.000991585 -0.005812686 0.006457735 0.001599982 -0.000415509 0.060583687 0.013242449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2071.78949003692 -2071.78955135055 -0.000061313629 -2071.78954972533 0.000001625225 -2071.78955175243 -0.000002027102 -2071.78955181286 -0.000000060430 -2071.78955184758 -0.000000034717 -2071.78955184864 -0.000000001060 -2071.78955184882 -0.000000000187 -2071.78955184886 -0.000000000038 -2071.78955184881 0.000000000048 -2071.78955185 10 2.064337654048e+03 -9.437323620021e+03 3.021563111989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277922 IEndB= 277922 NGot= 402653184 MDV= 402477459 LenX= 402477459 LenY= 402391754 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.145604 -88.144067 -88.055039 -18.864404 -14.102631 -14.026985 -10.048374 -10.029475 -10.016991 -9.977323 -9.968598 -9.959266 -9.930784 -9.925702 -9.925090 -9.923325 -9.918060 -9.917676 -9.917096 -9.914996 -9.913663 -9.911918 -9.901769 -9.892874 -7.745530 -7.744395 -7.656914 -5.768280 -5.767297 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0.205553 0.207898 0.216384 0.223883 0.229121 0.237653 0.242535 0.246168 0.247422 0.254523 0.265744 0.272105 0.275461 0.278496 0.285061 0.290583 0.297001 0.303644 0.313103 0.314319 0.321448 0.327257 0.332968 0.336794 0.339735 0.343364 0.347287 0.351292 0.353831 0.360587 0.370052 0.371130 0.373864 0.375896 0.380686 0.383158 0.385241 0.396180 0.396387 0.403847 0.405714 0.407892 0.415474 0.420908 0.429154 0.431394 0.441302 0.456613 0.457017 0.466461 0.475295 0.482196 0.487686 0.493394 0.499018 0.505332 0.512886 0.540095 0.548453 0.557529 0.560756 0.572373 0.590135 0.594159 0.599329 0.604223 0.615671 0.617922 0.620293 0.625749 0.635015 0.641251 0.653005 0.656075 0.685662 0.688927 0.697098 0.718318 0.722084 0.742639 0.752283 0.754349 0.767826 0.794025 0.817855 0.819438 0.847134 0.864397 0.876481 0.885152 0.895135 0.910939 0.919561 0.937595 0.950876 0.956161 0.963675 0.970388 0.983766 0.987739 0.998450 1.027463 1.031300 1.038574 1.060314 1.072338 1.079813 1.084347 1.090775 1.097625 1.132872 1.175543 1.177889 1.201430 1.206813 1.241811 1.266296 1.280455 1.312591 1.361553 1.403450 1.453585 1.463528 1.477129 1.702642 5.066105 5.071194 5.084979 5.105292 5.128875 5.162151 5.187048 5.211562 5.227235 7.334927 7.465234 7.509856 22.277739 22.315405 22.346552 22.400785 22.440989 22.515749 22.532109 22.564025 22.568410 22.598801 22.628232 22.639104 22.644289 22.649948 22.681334 22.689127 22.766983 22.773910 31.488024 31.522927 41.475597 191.573276 191.725358 191.783629 121.096066 121.095862 121.096033 29.115260 22.045149 22.043775 15.958040 15.954425 15.958527 15.952660 15.956402 15.955960 15.956583 15.955252 15.954252 15.954395 15.954843 15.954479 15.954866 15.955807 15.955991 15.955011 15.956007 15.955877 18.394293 18.393750 18.391420 17.455580 17.454963 17.460561 17.460905 17.474671 17.473602 17.449915 17.463959 17.469368 2.484482 1.940400 2.059420 1.755455 1.684874 1.593521 2.082108 1.896888 1.646461 1.785884 1.674735 1.765854 2.061923 1.668056 1.646103 1.950384 1.688473 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2.115641 1.860689 2.028982 1.795339 1.797578 1.724743 1.966498 1.979613 1.857757 1.975198 1.739994 1.973023 1.657669 2.338448 1.955308 2.462609 2.106959 2.205815 2.390716 2.104355 1.841504 2.331402 2.171108 2.153442 2.255370 2.413054 2.591817 2.619687 2.510564 2.318912 2.478528 2.648615 2.464202 2.481921 3.252534 2.926668 2.450222 2.324373 2.324049 2.339240 2.068226 2.324488 2.587603 2.584504 2.556572 2.419167 2.246478 2.566615 2.690203 2.512794 2.527070 2.647288 2.581901 2.773118 2.605408 3.062359 2.999647 3.016016 2.886157 2.874116 2.885392 2.881178 2.865735 2.949816 3.073638 2.929138 2.941609 3.019914 2.862606 2.974710 2.945048 2.934543 2.657929 2.661182 2.619294 2.752377 2.945605 2.617571 2.725923 2.593147 2.715549 2.771299 3.168972 2.566655 2.701520 2.712672 2.850800 3.956957 3.249424 2.953437 3.938525 5.389228 13.880974 13.835913 13.835034 13.874801 13.853274 13.862502 13.902133 13.872318 13.872412 29.719020 29.795611 29.842053 57.405489 57.409073 57.399700 57.394971 57.395403 57.411314 57.410219 57.407922 57.405749 57.401526 57.398656 57.400409 57.388735 57.395944 57.391819 57.397879 57.382718 57.382313 80.071486 80.068464 105.843476 495.134841 495.287928 495.394649 2.064337654048D+03 PT9604.500S 2017-09-13T09:00:40.000+02:00 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 S S S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.443248 0.452513 0.119845 -0.153767 -0.204802 0.049315 0.708300 0.465878 -0.849409 -0.629787 -0.338009 -0.348762 0.477768 -0.318065 -0.429755 -0.417347 0.089292 0.340509 -0.810416 -0.358342 -0.408616 -0.829045 -0.230274 -0.240488 0.263432 0.283613 0.246085 0.246463 0.226797 0.227221 0.241701 0.258021 0.243412 0.236636 0.249428 0.229797 0.235320 0.232291 0.00000 -14.02699 -10.04837 -10.02947 -10.01699 -9.97732 -9.96860 -9.95927 -9.93078 -9.92570 -9.92509 -9.92332 -9.91806 -9.91768 -9.91710 -9.91500 -9.91366 -9.91192 -9.90177 -9.89287 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74114 1.22718 0.98000 1.00508 1.10664 0.87544 1.78787 1.79662 1.80841 0.21218 0.21053 0.20910 0.56715 0.68394 0.82906 0.26052 0.51194 0.84969 0.74113 1.22720 0.97963 1.00564 1.10501 0.86663 1.79199 1.79109 1.80977 0.21159 0.21183 0.20909 0.62048 0.60460 0.84419 0.37504 0.43748 0.89743 0.74105 1.22734 0.97781 1.00851 1.07747 0.85786 1.78993 1.80646 1.79926 0.21316 0.20991 0.21185 0.58035 0.79872 0.69277 0.31615 0.80742 0.76632 1.13241 0.85922 0.96019 0.88740 0.98965 1.13839 1.28586 0.17279 0.31176 0.45053 1.15917 0.83100 0.82210 0.74353 0.95704 0.98004 1.15067 0.07911 0.08141 0.41515 1.15944 0.83066 0.86279 0.67733 0.98637 1.08715 0.94278 -0.09077 0.17424 0.28775 1.17420 0.81423 0.76854 0.06380 0.82782 0.82786 0.93016 -0.18041 -0.07954 0.16972 1.17435 0.81410 0.75977 0.33603 0.86190 0.79995 0.91980 0.02859 -0.05114 -0.09861 1.17419 0.81417 0.71180 0.85798 0.84943 0.88056 0.91600 0.10634 0.09800 0.31661 1.17460 0.81406 0.76921 0.68084 0.91377 0.78890 0.79616 0.11651 0.23533 0.29570 1.17438 0.81402 0.75515 0.54113 0.86755 0.87975 0.87079 0.18575 0.10096 0.15411 1.17439 0.81403 0.75676 0.53124 0.84018 0.89021 0.88308 0.12311 0.14112 0.18334 1.17445 0.81404 0.76068 0.39344 0.83459 0.86158 0.86799 0.00514 -0.05123 -0.10947 1.17454 0.81412 0.76758 0.54934 0.78331 0.85781 0.83680 0.01250 0.21811 0.22131 1.17439 0.81405 0.75176 0.55550 0.84612 0.88174 0.88546 0.12157 0.17885 0.17237 1.17439 0.81406 0.75206 0.55526 0.85684 0.87170 0.88490 0.21365 0.10036 0.14503 1.17436 0.81401 0.76025 0.39998 0.80523 0.89609 0.88402 -0.00938 0.05194 0.08972 1.17442 0.81391 0.75855 0.40873 0.91923 0.83074 0.82056 -0.12069 0.01449 0.06996 1.17419 0.81433 0.72348 0.73181 0.91297 0.88678 0.93392 0.20921 0.17324 0.24547 1.17437 0.81406 0.75289 0.52919 0.92207 0.85228 0.84495 0.06092 0.19996 0.19069 1.17440 0.81406 0.75378 0.54173 0.91368 0.86071 0.83639 0.06437 0.21356 0.20841 1.17419 0.81431 0.72433 0.72382 0.92740 0.90119 0.90541 0.21322 0.20618 0.20315 1.17441 0.81414 0.75467 0.53342 0.91329 0.85405 0.83954 0.02417 0.15175 0.17935 1.17442 0.81416 0.75592 0.52703 0.93857 0.84217 0.82228 0.14734 0.08861 0.12669 0.51338 0.23782 0.51175 0.21547 0.51530 0.24825 0.51518 0.24774 0.50943 0.26231 0.50995 0.26221 0.50592 0.25264 0.51418 0.23975 0.51620 0.24798 0.50694 0.25677 0.50558 0.24271 0.51157 0.27078 0.51533 0.25315 0.51550 0.25426 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 S S S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.337503 0.270173 0.117653 -0.188186 -0.219214 0.082258 0.683612 0.455271 -0.725079 -0.585082 -0.343595 -0.337440 0.448798 -0.235402 -0.381814 -0.368244 0.133779 0.310104 -0.805413 -0.341372 -0.381091 -0.793196 -0.238787 -0.237180 0.248803 0.272777 0.236455 0.237078 0.228254 0.227841 0.241445 0.246069 0.235826 0.236290 0.251710 0.217646 0.231514 0.230239 0.00000 7.46123100e-01 -1.42395726e+00 1.79932640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8965 -3.6193 0.4573 4.1116 -148.7032 -165.4238 -157.1446 19.9795 0.7295 -6.5597 8.3873 -8.3333 -0.0541 19.9795 0.7295 -6.5597 226.1113 -333.0344 47.9341 75.8715 -215.6439 -7.9047 34.1497 -99.7405 29.4475 -22.1427 -11913.8703 -4779.7766 -673.3923 953.7189 -61.4800 783.8483 394.4620 -75.4855 409.6369 -2967.1008 -2215.5084 -894.6801 18.8307 -40.5066 212.1640 0 -2071.7895518 4.708E-9 3.55E-5 6.2357645,-6.1955733,-0.0401912,14.8542523,0.5423994,-4.8769541 C01 [X(C18H14N2O1S3)] 0.7461231 -1.4239573 0.1799326 @ 0.000073515 -0.000024753 -0.000000981 -0.000027372 -0.000030268 -0.000015493 0.000022015 -0.000038044 0.000006962 0.000125281 0.000004920 -0.000025113 0.000127872 -0.000066869 -0.000007327 0.000024341 -0.000044314 0.000012361 -0.000192860 -0.000035819 0.000020713 -0.000004795 0.000013318 0.000009656 0.000037370 0.000051032 0.000010720 -0.000090061 0.000119959 -0.000015057 0.000011633 0.000004685 0.000006498 -0.000024530 -0.000034423 -0.000028266 0.000003993 -0.000013560 0.000020672 -0.000093198 0.000066586 0.000040973 -0.000004076 -0.000007099 -0.000015500 0.000007117 0.000028885 0.000003618 -0.000042147 0.000008960 -0.000033617 0.000024680 -0.000029566 0.000016127 0.000004346 -0.000008095 -0.000003681 0.000036019 0.000006191 -0.000007871 0.000007731 0.000021361 -0.000004180 -0.000005603 -0.000017409 -0.000006634 -0.000012790 0.000006889 0.000001676 0.000003109 -0.000011731 0.000000580 0.000004306 0.000003052 -0.000002657 0.000003812 0.000012666 0.000008199 -0.000000841 -0.000000295 0.000003150 -0.000000889 -0.000001102 -0.000004267 0.000002817 -0.000001199 -0.000001423 -0.000003477 0.000007551 0.000006837 -0.000006911 0.000004313 -0.000007646 -0.000005862 -0.000003725 0.000000636 -0.000004562 -0.000006047 0.000004281 -0.000002066 0.000002515 0.000006784 -0.000002206 0.000009769 -0.000000397 0.000000906 0.000001422 -0.000000440 0.000003260 0.000000503 0.000000324 0.000000123 -0.000000259 -0.000000219 356.40039999999976 AuxInfo=1/0/N:19,22,24,23,21,20,15,16,11,12,13,18,8,17,7,9,14,10,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:38SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s8;s8;;s2s4s6;s11s13;s12s13;s6;s17;s13;s17;s18;s18;s20;s21s23;s11;s12;s15;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000178680 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H14N2OS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.40039999999976 0 1 AuxInfo=1/0/N:19,22,24,23,21,20,15,16,11,12,13,18,8,17,7,9,14,10,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:38SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s8;s8;;s2s4s6;s11s13;s12s13;s6;s17;s13;s17;s18;s18;s20;s21s23;s11;s12;s15;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7873.inp" -scrdir="/scratch/" chk=000178680-Freq.chk nprocshared=4 mem=3GB #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 000178680 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 32 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000057 0.113434 0.027872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.6332777232 292 668 292 96 96 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 0 356.40039999999976 AuxInfo=1/0/N:19,22,24,23,21,20,15,16,11,12,13,18,8,17,7,9,14,10,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:38SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s8;s8;;s2s4s6;s11s13;s12s13;s6;s17;s13;s17;s18;s18;s20;s21s23;s11;s12;s15;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.343204 0.000000 3.118261 6.049327 0.000000 3.943958 2.767814 5.242786 0.000000 2.675409 3.966749 2.799985 2.464685 0.000000 5.637237 2.919820 7.500995 2.337592 4.774099 0.000000 2.610268 2.646463 3.991766 1.396366 1.400958 3.516211 0.000000 4.098850 5.138293 3.291169 2.952748 1.453171 5.232953 2.499929 0.000000 1.797547 1.803853 4.249798 2.375561 2.360214 3.842968 1.362114 3.714985 0.000000 1.874870 4.396625 1.682467 3.679740 1.411504 5.869735 2.356237 2.527759 2.597751 0.000000 5.033257 5.541026 4.391585 3.074788 2.474808 5.076282 3.078516 1.412190 4.365295 3.634277 0.000000 4.857013 6.189531 3.370652 4.058908 2.480250 6.268861 3.624076 1.411650 4.739031 3.139970 2.452905 0.000000 6.917522 7.699724 5.385097 5.093271 4.291738 6.949656 5.171676 2.838605 6.481259 5.217326 2.464938 2.466539 0.000000 4.373826 1.932680 6.325422 1.436423 3.677912 1.265519 2.340105 4.371214 2.582628 4.668711 4.449430 5.450265 6.481837 0.000000 6.379498 6.853886 5.315099 4.236492 3.763545 6.007978 4.427063 2.436373 5.745188 4.847133 1.410115 2.822416 1.418548 5.577988 0.000000 6.240414 7.385389 4.509547 4.993520 3.765478 7.040726 4.819708 2.434030 6.031740 4.488052 2.819771 1.409260 1.419539 6.401489 2.434413 0.000000 6.619604 3.485114 8.764608 3.712635 6.100406 1.412169 4.780204 6.635404 4.843907 7.102752 6.475480 7.650356 8.319989 2.440399 7.374469 8.421221 0.000000 7.871101 4.793784 9.875755 4.713310 7.152018 2.426714 5.893890 7.514103 6.083633 8.242174 7.117803 8.554826 8.869199 3.616465 7.851226 9.168803 1.430415 0.000000 8.427769 9.144727 6.720797 6.472770 5.809344 8.145543 6.661762 4.356182 7.984627 6.701046 3.856765 3.857024 1.517804 7.814448 2.555766 2.555577 9.467370 9.874881 0.000000 6.676847 3.393204 9.131142 4.456102 6.640844 2.482113 5.276984 7.377033 5.022436 7.456049 7.442365 8.320069 9.298196 3.069780 8.439309 9.220722 1.422705 2.476930 10.514435 0.000000 8.955241 5.717900 11.146118 6.039863 8.461866 3.712404 7.159102 8.891191 7.198300 9.489275 8.528825 9.915320 10.265110 4.836937 9.260814 10.546624 2.438410 1.414384 11.247004 2.816332 0.000000 8.234453 5.505914 9.858278 4.730793 7.102974 2.844160 6.004899 7.212030 6.464603 8.312597 6.554520 8.269675 8.179099 4.003439 7.093895 8.696212 2.556004 1.514510 9.044610 3.864135 2.557032 0.000000 7.945904 4.635105 10.503435 5.850580 8.044163 3.760978 6.673022 8.779948 6.346289 8.827981 8.801271 9.717460 10.634076 4.458756 9.760149 10.591707 2.455835 2.858486 11.805435 1.409587 2.445633 4.372974 0.000000 9.000127 5.665945 11.438588 6.526110 8.861701 4.240508 7.502457 9.459599 7.322329 9.758794 9.284631 10.444050 11.074363 5.186611 10.129501 11.198340 2.829268 2.470207 12.142883 2.442658 1.414284 3.863125 1.413302 0.000000 4.931966 5.070234 4.813090 2.776942 2.697240 4.559017 2.899909 2.179233 4.074065 3.846524 1.094421 3.444024 3.455348 3.979317 2.178834 3.914188 5.910097 6.476509 4.733336 6.937414 7.876626 5.876992 8.259466 8.673117 0.000000 4.604578 6.258279 3.015222 4.487908 2.702517 6.689940 3.856264 2.175637 4.754223 2.972342 3.441586 1.093078 3.457304 5.777663 3.915484 2.179920 8.020917 9.047279 4.734340 8.522995 10.361356 8.921427 9.913862 10.759080 4.344492 0.000000 7.180875 7.383599 6.252391 4.768576 4.639914 6.247678 5.131918 3.426556 6.427479 5.748564 2.167574 3.918370 2.178596 5.987721 1.095985 3.430882 7.545104 7.829876 2.762025 8.725574 9.220133 6.890237 9.984765 10.207742 2.498677 5.011424 0.000000 6.961200 8.247897 5.000054 5.933294 4.643939 7.941322 5.729019 3.424447 6.880887 5.204462 3.915832 2.166515 2.178610 7.310936 3.430216 1.096082 9.295818 10.064349 2.759787 10.037254 11.420203 9.622048 11.396314 12.035183 5.010243 2.501238 4.340832 0.000000 8.895727 9.616061 7.141263 6.959506 6.305938 8.593420 7.164063 4.876979 8.475712 7.167172 4.609748 4.117283 2.180241 8.281212 3.422389 2.730147 9.888338 10.332181 1.104104 10.871270 11.676088 9.569339 12.148988 12.521934 5.558083 4.826195 3.744791 2.532806 0.000000 8.964540 9.339470 7.517318 6.602227 6.305927 8.030319 6.985496 4.878612 8.335916 7.328855 4.108695 4.620311 2.180838 7.857281 2.714857 3.436270 9.290468 9.541463 1.103844 10.430451 10.886930 8.583372 11.664370 11.875302 4.810556 5.573393 2.504844 3.764709 1.787452 0.000000 8.801154 9.804499 6.798497 7.206981 6.275949 8.986233 7.250318 4.848798 8.529466 7.008802 4.357024 4.336227 2.174091 8.582514 3.099196 3.066987 10.332563 10.747244 1.107365 11.383873 12.134447 9.887906 12.694606 13.041910 5.196123 5.165167 3.222806 3.166030 1.780191 1.781013 0.000000 5.932890 2.773309 8.479359 4.205986 6.143804 2.735035 4.806012 7.008449 4.393246 6.825882 7.276107 7.880490 9.124261 2.882779 8.354952 8.885878 2.187632 3.468292 10.413478 1.096145 3.911889 4.741441 2.172502 3.434525 6.861792 7.957017 8.771575 9.657611 10.729718 10.444743 11.263020 0.000000 9.919817 6.727421 12.020893 6.875840 9.308717 4.588989 8.043529 9.643050 8.154675 10.383029 9.156904 10.676128 10.820735 5.757795 9.786687 11.215133 3.431076 2.165869 11.707123 3.912573 1.096254 2.753679 3.437193 2.175964 8.474304 11.189662 9.634696 12.096056 12.154908 11.254726 12.589077 5.008040 0.000000 7.824229 5.281463 9.408593 4.511078 6.734956 2.944448 5.671653 6.875276 6.115491 7.897018 6.123425 8.045193 7.929051 3.880834 6.725609 8.503352 2.927537 2.174730 8.837101 4.257385 3.239282 1.106147 4.882168 4.473125 5.314748 8.745522 6.468153 9.492619 9.471145 8.388318 9.592836 5.045787 3.441901 0.000000 8.045545 5.555205 9.404263 4.280891 6.619697 2.688561 5.639261 6.561431 6.294059 7.913366 5.895368 7.512651 7.308117 3.811886 6.313043 7.838561 2.811180 2.169246 8.117237 4.171591 3.336528 1.104467 4.874080 4.542747 5.352824 8.190388 6.131787 8.722672 8.584508 7.649456 9.007199 4.904985 3.605826 1.769505 0.000000 9.328961 6.567307 10.916189 5.811528 8.163835 3.926554 7.094914 8.200771 7.562513 9.389888 7.460277 9.231630 8.956486 5.103618 7.878536 9.565198 3.470425 2.171157 9.702826 4.644715 2.663660 1.103218 4.883791 4.074271 6.782255 9.919344 7.565686 10.473430 10.220198 9.144113 10.546348 5.610430 2.401673 1.788834 1.797522 0.000000 8.242487 5.025952 10.933154 6.567742 8.614262 4.649807 7.252334 9.448176 6.772407 9.278015 9.592851 10.334798 11.423719 5.177365 10.602334 11.277102 3.446726 3.953656 12.633649 2.172436 3.441591 5.468123 1.095255 2.182534 9.088868 10.431144 10.894187 12.042177 12.938956 12.550499 13.522497 2.496695 4.346040 5.959255 5.946089 5.959481 0.000000 9.987814 6.645858 12.494146 7.618987 9.942208 5.335622 8.576365 10.554021 8.344432 10.812664 10.374318 11.530845 12.148819 6.270639 11.204542 12.279723 3.924557 3.456767 13.194195 3.436912 2.179553 4.735694 2.180688 1.095314 9.751912 11.831985 11.258123 13.106017 13.561208 12.901171 14.101726 4.341154 2.504376 5.356253 5.460835 4.754316 2.518782 0.000000 C18H14N2OS3 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 0 356.40039999999976 AuxInfo=1/0/N:19,22,24,23,21,20,15,16,11,12,13,18,8,17,7,9,14,10,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:38SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s8;s8;;s2s4s6;s11s13;s12s13;s6;s17;s13;s17;s18;s18;s20;s21s23;s11;s12;s15;s16;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2937766 0.1027923 0.0788877 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= 17020 NPrTT= 84798 LenC2= 13381 LenP2D= 40145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.16D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 271 271 271 271 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2071.37755155895 -2070.33631294902 1.041238609926 -2071.32247758276 -0.986164633738 -2071.72456663075 -0.402089047991 -2071.74588144190 -0.021314811143 -2071.78336522403 -0.037483782135 -2071.78882281896 -0.005457594933 -2071.78943237387 -0.000609554903 -2071.78956496026 -0.000132586390 -2071.78959732054 -0.000032360288 -2071.78961270233 -0.000015381785 -2071.78951797722 0.000094725105 -2071.78952164950 -0.000003672272 -2071.78951775868 0.000003890813 -2071.78952368266 -0.000005923981 -2071.78952393284 -0.000000250171 -2071.78952394055 -0.000000007712 -2071.78952394071 -0.000000000162 -2071.78952394087 -0.000000000157 -2071.78952394086 0.000000000011 -2071.78952394 20 2.064337831688e+03 -9.437324832183e+03 3.021564198832e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278398 IEndB= 278398 NGot= 402653184 MDV= 402476983 LenX= 402476983 LenY= 402391278 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 1.21D+03 1.75D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 6.21D+02 6.76D+00. 114 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 4.71D+00 2.03D-01. 114 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.09D-02 1.05D-02. 94 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 3.83D-06 1.75D-04. 22 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.29D-10 1.73D-06. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 5.66D-14 3.33D-08. 1 vectors produced by pass 7 Test12= 1.88D-14 1.00D-09 XBig12= 1.85D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 576 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.667 17.956 297.932 -5.592 -16.333 140.735 831.665 38.217 621.641 -26.783 -46.029 257.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5830.100S 2017-09-13T09:26:01.000+02:00 -88.14559 -88.14405 -88.05501 -18.86439 -14.10262 -14.02698 -10.04837 -10.02946 -10.01698 -9.97730 -9.96860 -9.95925 -9.93079 -9.92569 -9.92511 -9.92334 -9.91808 -9.91766 -9.91711 -9.91499 -9.91365 -9.91191 -9.90178 -9.89287 -7.74552 -7.74438 -7.65689 -5.76827 -5.76728 -5.76430 -5.76228 -5.75496 -5.75442 -5.68052 -5.67288 -5.66804 -1.05465 -0.94630 -0.88825 -0.81390 -0.78777 -0.78509 -0.74909 -0.72965 -0.71045 -0.70571 -0.69293 -0.69038 -0.65409 -0.63997 -0.62453 -0.59994 -0.58589 -0.56739 -0.56369 -0.54538 -0.53055 -0.52044 -0.49859 -0.49011 -0.45637 -0.44424 -0.43827 -0.43308 -0.43229 -0.42274 -0.40689 -0.39770 -0.39061 -0.39040 -0.38554 -0.38268 -0.37575 -0.37239 -0.36206 -0.35090 -0.34794 -0.34632 -0.33997 -0.33707 -0.33102 -0.32633 -0.32027 -0.31625 -0.31445 -0.31100 -0.30444 -0.27061 -0.26245 -0.24253 -0.23899 -0.23152 -0.22915 -0.21149 -0.19677 -0.18089 -0.08243 -0.07837 -0.06566 -0.05622 -0.05109 -0.04632 -0.03783 -0.03547 -0.01558 -0.00926 0.01848 0.05450 0.07592 0.08140 0.08663 0.09158 0.09535 0.10175 0.11437 0.12497 0.12525 0.13560 0.13714 0.14056 0.14526 0.14591 0.14841 0.15710 0.15969 0.16208 0.16868 0.17014 0.17720 0.18918 0.19591 0.20556 0.20790 0.21640 0.22389 0.22916 0.23765 0.24254 0.24616 0.24744 0.25452 0.26577 0.27212 0.27548 0.27852 0.28511 0.29059 0.29702 0.30366 0.31310 0.31432 0.32145 0.32725 0.33292 0.33678 0.33974 0.34337 0.34728 0.35129 0.35385 0.36059 0.37005 0.37115 0.37385 0.37589 0.38068 0.38315 0.38520 0.39615 0.39639 0.40388 0.40573 0.40788 0.41541 0.42092 0.42918 0.43143 0.44131 0.45661 0.45701 0.46648 0.47532 0.48223 0.48768 0.49342 0.49904 0.50533 0.51289 0.54011 0.54849 0.55754 0.56077 0.57238 0.59014 0.59416 0.59935 0.60424 0.61568 0.61793 0.62030 0.62571 0.63501 0.64121 0.65298 0.65603 0.68567 0.68892 0.69711 0.71831 0.72208 0.74267 0.75230 0.75435 0.76782 0.79403 0.81785 0.81946 0.84713 0.86437 0.87648 0.88514 0.89512 0.91095 0.91957 0.93761 0.95091 0.95616 0.96368 0.97037 0.98379 0.98774 0.99848 1.02744 1.03128 1.03851 1.06033 1.07234 1.07980 1.08435 1.09081 1.09764 1.13290 1.17558 1.17789 1.20144 1.20683 1.24184 1.26631 1.28046 1.31263 1.36155 1.40346 1.45360 1.46352 1.47716 1.70263 5.06611 5.07122 5.08499 5.10529 5.12889 5.16219 5.18707 5.21159 5.22726 7.33494 7.46524 7.50987 22.27774 22.31540 22.34656 22.40079 22.44099 22.51574 22.53212 22.56401 22.56842 22.59879 22.62824 22.63912 22.64429 22.64996 22.68134 22.68911 22.76697 22.77392 31.48804 31.52294 41.47561 191.57330 191.72538 191.78365 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 S S S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.337515 0.270105 0.117667 -0.188198 -0.219214 0.082212 0.683773 0.455185 -0.725058 -0.585173 -0.343477 -0.337539 0.448950 -0.235381 -0.381927 -0.368264 0.134047 0.310087 -0.805452 -0.341513 -0.381169 -0.793195 -0.238788 -0.237190 0.248821 0.272777 0.236467 0.237069 0.228272 0.227853 0.241466 0.246079 0.235824 0.236293 0.251702 0.217639 0.231502 0.230234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S S O N N C C C C C C C C C C C C C C C C C C 0.337515 0.270105 0.117667 -0.188198 -0.219214 0.082212 0.683773 0.455185 -0.725058 -0.585173 -0.094656 -0.064762 0.448950 -0.235381 -0.145460 -0.131195 0.134047 0.310087 -0.107862 -0.095434 -0.145345 -0.087561 -0.007285 -0.006955 0.00000 8.96919113e-01 1.34151694e+00 1.12984306e-01 4.42666974e+02 1.79564814e+01 2.97931836e+02 -5.59205351e+00 -1.63331635e+01 1.40734813e+02 -4.0572 -1.7572 0.0019 0.0023 0.0027 2.3440 12.8394 25.8755 33.2524 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6969 25.8239 33.2522 41.3755 43.9836 54.1886 59.6222 83.9790 91.5943 113.1541 128.4330 161.2771 174.0915 188.9232 208.3713 214.6661 236.7931 281.7101 301.1804 316.9053 321.7664 353.9398 377.0407 395.8773 403.1958 409.7573 444.7492 450.3628 493.7126 498.6143 525.8417 526.2087 532.6382 542.5966 550.8945 587.5245 599.9437 633.5898 637.5847 681.4544 719.1879 721.3240 729.9583 763.7611 766.2476 802.5886 822.2879 834.6022 839.3254 864.5816 902.1805 942.1975 949.5152 957.5407 969.4202 983.1566 985.4564 990.0511 1003.9214 1009.3409 1046.3831 1047.4322 1048.0178 1050.1913 1117.5578 1125.8892 1175.4665 1191.1262 1202.7072 1222.4519 1229.3489 1236.0398 1269.2383 1283.7007 1310.9340 1365.2962 1371.6220 1385.8447 1398.8062 1400.8598 1413.8598 1427.3194 1456.2921 1472.0458 1474.4668 1476.3685 1483.9181 1504.2628 1579.9243 1589.4575 1598.6541 1604.6186 1621.3300 1738.7769 2978.6022 2983.6321 3060.4467 3063.2501 3089.0990 3093.4370 3124.8377 3130.4961 3133.2294 3135.7331 3145.4145 3162.8819 3165.5646 3175.6778 3.9802 7.2973 5.1914 1.4989 1.9620 5.9929 5.5401 1.0887 8.3710 8.1063 5.0894 4.8799 5.8550 8.0335 5.1830 8.5125 5.7117 9.0849 6.9164 4.5763 5.2461 5.4463 13.1212 4.4219 4.7561 3.0122 3.5056 6.4403 3.5213 8.1552 8.8605 7.1933 7.2029 6.2673 4.7743 8.0427 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