Gaussian 09 GINC-KIMIK2028 CBGUSER 000289335 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.55029999999977 0 1 AuxInfo=1/0/N:13,8,22,14,15,10,11,21,12,7,19,20,16,9,18,17,1,3,2,5,6,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:38ClClClNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s9;s9;s1s7;s8;s10;s11;s5s14s15;s6;s2s17;s17;s3s19;s18;s20s21;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16699.inp" -scrdir="/scratch/" chk=000289335.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289335 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 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 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 18 19 19 20 21 21 22 12 18 20 7 8 9 6 16 17 12 23 24 13 25 26 10 11 14 27 15 28 29 30 31 32 33 16 34 16 35 18 19 21 20 36 22 22 37 38 1.7898 1.7158 1.7246 1.4855 1.4883 1.4032 1.2544 1.4287 1.4419 1.5328 1.1163 1.1143 1.5271 1.1161 1.1139 1.4214 1.4211 1.386 1.0881 1.3861 1.0881 1.1057 1.1072 1.0962 1.0985 1.0965 1.4129 1.0935 1.4115 1.0946 1.4101 1.4057 1.3973 1.395 1.0918 1.3977 1.3976 1.0917 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 5 4 4 4 12 12 23 4 4 4 13 13 25 4 4 10 9 9 14 9 9 15 1 1 1 7 7 29 8 8 8 31 31 32 10 10 16 11 11 16 5 5 14 6 6 18 2 2 17 17 17 20 3 3 19 18 18 22 20 20 21 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 16 17 12 23 24 23 24 24 13 25 26 25 26 26 10 11 11 14 27 27 15 28 28 7 29 30 29 30 30 31 32 33 32 33 33 16 34 34 16 35 35 14 15 15 18 19 19 17 21 21 20 36 36 19 22 22 22 37 37 21 38 38 115.1115 120.2896 120.7338 118.3422 117.373 108.498 111.6226 110.6367 110.3605 110.2586 105.4565 113.1074 108.5203 108.1015 110.2842 110.4885 106.0627 120.4563 120.6515 118.7723 120.4913 120.3117 119.1945 120.4267 120.581 118.9921 107.8862 108.1584 108.2179 112.2708 112.24 107.9222 112.2207 111.7487 111.1157 106.8626 107.3178 107.2966 120.3921 120.2167 119.391 120.4915 120.0936 119.415 114.7269 125.8504 119.4227 117.7289 122.6187 119.3246 119.9649 118.9552 121.0771 118.6216 120.2879 121.0904 118.7542 118.8403 122.4051 119.7159 120.0642 120.2199 118.8493 120.6474 120.5032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 16 6 6 5 5 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 11 11 4 4 10 10 9 9 27 27 9 9 28 28 10 10 34 34 11 11 35 35 6 6 19 19 6 6 18 18 2 2 17 17 17 17 36 36 3 3 19 19 18 18 37 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 16 16 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 12 23 24 12 23 24 13 25 26 13 25 26 10 11 10 11 17 14 15 18 19 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 14 27 14 27 15 28 15 28 16 34 16 34 16 35 16 35 5 15 5 15 5 14 5 14 2 21 2 21 20 36 20 36 22 37 22 37 3 22 3 22 21 38 21 38 20 38 20 38 106.0266 -132.1526 -15.0479 -95.9429 25.8779 142.9825 80.8197 -156.4667 -41.8531 -77.1049 45.6087 160.2223 -170.2671 13.7615 -13.4772 170.5513 -178.7157 -178.8866 1.0928 -132.1271 54.4984 -179.2443 -60.1639 61.6202 58.166 177.2465 -60.9695 -57.9369 61.1435 -177.0724 -61.9623 58.0597 177.875 176.3099 -63.6681 56.1472 59.3733 179.3953 -60.7894 -175.3764 4.0452 0.6699 -179.9086 175.4873 -4.335 -0.551 179.6267 -0.544 179.5894 -179.9719 0.1615 0.3077 -179.6729 -179.8672 0.1522 -179.732 0.2872 0.1357 -179.8451 179.8529 -0.1686 -0.1664 179.8121 7.6447 -172.9802 -178.7551 0.62 172.3415 -7.7317 -0.9314 178.9954 179.4542 -0.5986 0.0729 -179.9799 -179.6144 0.587 0.4594 -179.3392 -179.6981 0.1878 0.1003 179.9863 -0.4312 179.6828 179.6217 -0.2644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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= 15576 NPrTT= 76752 LenC2= 11738 LenP2D= 35727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.02D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00348 0.00407 0.00506 0.00616 0.00802 0.01353 0.01776 0.01802 0.01844 0.01892 0.01953 0.01963 0.02004 0.02042 0.02073 0.02083 0.02104 0.02112 0.02117 0.02124 0.02133 0.02141 0.02157 0.02202 0.02599 0.04233 0.04377 0.05244 0.05368 0.05450 0.05536 0.05626 0.05732 0.06373 0.09032 0.09535 0.12729 0.12997 0.14927 0.15750 0.15997 0.16000 0.16000 0.16002 0.16007 0.16014 0.16030 0.16095 0.16117 0.16190 0.18739 0.21628 0.22045 0.22280 0.22358 0.22528 0.22902 0.23786 0.24095 0.24478 0.24977 0.24998 0.25028 0.25512 0.25544 0.26565 0.27553 0.28231 0.29201 0.29540 0.30342 0.31981 0.32175 0.32238 0.32709 0.32924 0.33078 0.33480 0.33510 0.33892 0.34076 0.34131 0.34256 0.34355 0.34422 0.34621 0.34646 0.34814 0.34877 0.35106 0.36974 0.39887 0.40245 0.40892 0.41477 0.42138 0.42783 0.43001 0.44743 0.45472 0.45553 0.45852 0.46491 0.47166 0.48185 0.49541 0.76546 RFO step: Lambda=-8.25503340D-08. 1 2 0.00076120 0.00000034 0.00000015 0.00000010 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 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 3.57017 3.43114 3.45487 2.78652 2.80023 2.64360 2.48750 2.67073 2.69419 2.91155 2.08547 2.08667 2.92116 2.08773 2.08948 2.71100 2.72063 2.64603 2.06499 2.63817 2.06720 2.07903 2.07759 2.08783 2.08529 2.08881 2.68759 2.06953 2.69928 2.06826 2.68915 2.69802 2.66173 2.63991 2.06676 2.66938 2.66801 2.06644 2.06574 2.03269 2.12364 2.12538 2.00292 1.99117 1.93553 1.93859 1.90145 1.92099 1.90478 1.86064 1.97759 1.90910 1.87844 1.93046 1.91070 1.85268 2.11739 2.11405 2.05174 2.10731 2.10571 2.07010 2.11782 2.10009 2.06524 1.90612 1.84864 1.85024 1.95894 1.96490 1.92789 1.93505 1.94178 1.92567 1.88273 1.88574 1.89109 2.11703 2.10533 2.06079 2.10514 2.11130 2.06673 2.02784 2.18804 2.06730 2.06140 2.16200 2.05979 2.10115 2.05940 2.12263 2.08821 2.05441 2.14057 2.08108 2.06674 2.13536 2.09347 2.09221 2.09750 2.06692 2.10992 2.10634 1.67635 -2.46479 -0.42040 -1.52262 0.61942 2.66381 1.61467 -2.50595 -0.50038 -1.46948 0.69309 2.69865 -3.04816 0.09773 0.03301 -3.10429 3.13914 3.13880 -0.00218 3.13343 -0.00978 -3.12358 -1.07896 1.10939 1.00741 3.05203 -1.04281 -1.02881 1.01581 -3.07903 -1.04327 1.05197 -3.13170 3.08905 -1.09889 1.00062 1.05352 -3.13442 -1.03491 -3.13242 0.02150 0.00502 -3.12424 3.13885 0.00583 0.00139 -3.13162 -0.00719 -3.13999 3.12232 -0.01049 -0.00573 -3.14038 3.12746 -0.00720 -3.13822 0.00280 -0.00519 3.13583 -3.13858 0.00364 -0.00375 3.13846 -0.00247 3.13993 3.14063 -0.00015 -3.13953 0.00168 0.00046 -3.14152 -3.14110 0.00061 -0.00030 3.14141 3.14078 -0.00033 -0.00041 -3.14152 -3.14123 0.00024 -0.00012 3.14135 0.00043 -3.14104 -3.14128 0.00043 0.00001 0.00004 0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00004 -0.00005 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00002 -0.00005 0.00002 0.00003 0.00009 -0.00001 -0.00008 -0.00008 -0.00009 0.00017 -0.00009 0.00004 0.00006 -0.00013 -0.00006 0.00019 -0.00009 0.00011 -0.00002 -0.00010 0.00010 0.00000 0.00098 0.00110 0.00114 -0.00034 -0.00022 -0.00018 -0.00093 -0.00083 -0.00089 0.00038 0.00047 0.00042 0.00037 0.00064 -0.00101 -0.00074 0.00081 0.00027 -0.00018 0.00007 -0.00012 0.00006 -0.00003 0.00014 -0.00007 -0.00016 0.00001 -0.00006 -0.00015 0.00002 0.00011 0.00020 0.00014 0.00002 0.00010 0.00005 0.00000 0.00009 0.00003 0.00021 0.00008 -0.00005 -0.00018 -0.00006 -0.00018 0.00020 0.00008 -0.00023 0.00000 -0.00011 0.00012 -0.00007 -0.00011 0.00005 0.00001 -0.00006 0.00036 -0.00029 0.00013 0.00025 -0.00021 0.00029 -0.00017 -0.00009 -0.00008 0.00009 0.00010 0.00010 0.00019 -0.00009 0.00001 0.00001 -0.00004 0.00000 -0.00006 0.00003 -0.00001 -0.00007 -0.00011 0.00007 0.00001 0.00011 0.00005 -0.00010 -0.00004 -0.00005 0.00001 3.57028 3.43141 3.45503 2.78660 2.80015 2.64367 2.48756 2.67067 2.69417 2.91157 2.08547 2.08666 2.92121 2.08778 2.08945 2.71094 2.72065 2.64604 2.06501 2.63815 2.06717 2.07903 2.07759 2.08783 2.08527 2.08879 2.68759 2.06952 2.69927 2.06826 2.68913 2.69802 2.66166 2.63991 2.06675 2.66927 2.66814 2.06641 2.06571 2.03268 2.12377 2.12519 2.00271 1.99115 1.93540 1.93870 1.90145 1.92110 1.90471 1.86061 1.97769 1.90911 1.87831 1.93047 1.91069 1.85270 2.11725 2.11416 2.05177 2.10731 2.10571 2.07011 2.11781 2.10012 2.06523 1.90601 1.84858 1.85021 1.95903 1.96496 1.92793 1.93511 1.94177 1.92560 1.88277 1.88572 1.89109 2.11700 2.10532 2.06083 2.10512 2.11130 2.06674 2.02779 2.18806 2.06734 2.06149 2.16199 2.05971 2.10108 2.05931 2.12280 2.08811 2.05445 2.14062 2.08095 2.06668 2.13555 2.09338 2.09232 2.09749 2.06682 2.11002 2.10635 1.67733 -2.46369 -0.41926 -1.52296 0.61920 2.66363 1.61374 -2.50678 -0.50127 -1.46910 0.69356 2.69907 -3.04778 0.09837 0.03200 -3.10503 3.13995 3.13907 -0.00236 3.13349 -0.00989 -3.12352 -1.07899 1.10953 1.00734 3.05187 -1.04280 -1.02887 1.01566 -3.07900 -1.04316 1.05217 -3.13156 3.08907 -1.09879 1.00067 1.05352 -3.13433 -1.03488 -3.13221 0.02159 0.00497 -3.12441 3.13879 0.00565 0.00160 -3.13154 -0.00742 -3.13999 3.12221 -0.01036 -0.00580 -3.14049 3.12751 -0.00718 -3.13828 0.00317 -0.00548 3.13596 -3.13833 0.00343 -0.00347 3.13829 -0.00256 3.13985 3.14072 -0.00005 -3.13943 0.00187 0.00037 -3.14151 -3.14109 0.00057 -0.00031 3.14135 3.14081 -0.00035 -0.00048 3.14155 -3.14117 0.00025 -0.00001 3.14140 0.00034 -3.14108 -3.14132 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000015 0.002778 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163229e-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 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 18 19 19 20 21 21 22 12 18 20 7 8 9 6 16 17 12 23 24 13 25 26 10 11 14 27 15 28 29 30 31 32 33 16 34 16 35 18 19 21 20 36 22 22 37 38 1.8893 1.8157 1.8282 1.4746 1.4818 1.3989 1.3163 1.4133 1.4257 1.5407 1.1036 1.1042 1.5458 1.1048 1.1057 1.4346 1.4397 1.4002 1.0927 1.3961 1.0939 1.1002 1.0994 1.1048 1.1035 1.1054 1.4222 1.0951 1.4284 1.0945 1.423 1.4277 1.4085 1.397 1.0937 1.4126 1.4119 1.0935 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 8 6 5 4 4 4 12 12 23 4 4 4 13 13 25 4 4 10 9 9 14 9 9 15 1 1 1 7 7 29 8 8 8 31 31 32 10 10 16 11 11 16 5 5 14 6 6 18 2 2 17 17 17 20 3 3 19 18 18 22 20 20 21 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 16 17 12 23 24 23 24 24 13 25 26 25 26 26 10 11 11 14 27 27 15 28 28 7 29 30 29 30 30 31 32 33 32 33 33 16 34 34 16 35 35 14 15 15 18 19 19 17 21 21 20 36 36 19 22 22 22 37 37 21 38 38 116.4643 121.6757 121.7754 114.7591 114.0859 110.8975 111.0728 108.945 110.0647 109.1356 106.6067 113.3073 109.3835 107.6265 110.6071 109.4748 106.151 121.3174 121.126 117.5561 120.7399 120.6484 118.6081 121.3421 120.3264 118.3297 109.2128 105.919 106.0111 112.2392 112.5805 110.4601 110.8701 111.2555 110.3329 107.8726 108.0449 108.3517 121.2968 120.6266 118.0748 120.6156 120.9686 118.4147 116.1868 125.3654 118.4478 118.1095 123.8734 118.017 120.3871 117.9951 121.6178 119.6454 117.7092 122.6454 119.2372 118.4158 122.347 119.9468 119.875 120.1782 118.426 120.8896 120.6845 -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 = -0.0001|-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 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 16 6 6 5 5 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 11 11 4 4 10 10 9 9 27 27 9 9 28 28 10 10 34 34 11 11 35 35 6 6 19 19 6 6 18 18 2 2 17 17 17 17 36 36 3 3 19 19 18 18 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 16 16 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 12 23 24 12 23 24 13 25 26 13 25 26 10 11 10 11 17 14 15 18 19 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 14 27 14 27 15 28 15 28 16 34 16 34 16 35 16 35 5 15 5 15 5 14 5 14 2 21 2 21 20 36 20 36 22 37 22 37 3 22 3 22 21 38 21 38 20 38 20 96.0479 -141.2222 -24.0872 -87.2397 35.4902 152.6252 92.5137 -143.5801 -28.6699 -84.1951 39.711 154.6213 -174.6465 5.5996 1.8913 -177.8626 179.8595 179.8399 -0.1249 179.5321 -0.5601 -178.968 -61.8199 63.5633 57.7201 174.8682 -59.7486 -58.9464 58.2017 -176.4151 -59.775 60.2735 -179.4333 176.9897 -62.9617 57.3315 60.3623 -179.5892 -59.296 -179.4745 1.2321 0.2878 -179.0055 179.8426 0.334 0.0798 -179.4289 -0.4118 -179.9084 178.8958 -0.6009 -0.3281 -179.9305 179.1901 -0.4123 -179.8067 0.1607 -0.2976 179.6698 -179.8275 0.2084 -0.2151 179.8208 -0.1418 179.9048 179.9449 -0.0085 -179.8816 0.0963 0.0264 -179.9957 -179.9718 0.035 -0.0173 179.9896 179.9532 -0.0191 -0.0235 180.0041 -179.9794 0.0137 -0.0069 179.9862 0.0249 -179.9682 -179.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.55029999999977 AuxInfo=1/0/N:13,8,22,14,15,10,11,21,12,7,19,20,16,9,18,17,1,3,2,5,6,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:38ClClClNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s9;s9;s1s7;s8;s10;s11;s5s14s15;s6;s2s17;s17;s3s19;s18;s20s21;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.876022 0.000000 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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 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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 0.74381 1.22406 0.97369 1.01214 1.08126 0.92131 1.79722 1.79404 1.79737 0.22784 0.22805 0.22779 0.85246 0.81238 0.85478 0.83686 0.77809 0.84541 0.74381 1.22405 0.97435 1.00979 1.08992 0.91895 1.79883 1.79168 1.79845 0.22708 0.22783 0.22763 0.87978 0.78728 0.86933 0.83620 0.70429 0.86731 0.74381 1.22405 0.97427 1.01007 1.08648 0.92510 1.79796 1.79203 1.79909 0.22727 0.22782 0.22771 0.86748 0.79122 0.87600 0.83468 0.71972 0.88959 1.15918 0.83107 0.81211 0.75345 0.94188 0.97853 1.14783 0.04273 0.14428 0.35857 1.15986 0.83005 0.90093 0.81296 0.97019 1.05783 0.84655 0.10273 0.12573 0.24826 1.15978 0.83020 0.88900 0.83794 0.94745 1.06542 0.87927 0.08066 0.17335 0.27385 1.17434 0.81422 0.73296 0.64655 0.90721 0.83946 0.88175 0.17873 0.06988 0.13688 1.17434 0.81426 0.73367 0.64241 0.90569 0.80789 0.91267 0.18751 0.08757 0.13411 1.17442 0.81405 0.77171 0.30409 0.83460 0.92765 0.80875 -0.10836 -0.13571 0.12317 1.17427 0.81409 0.74604 0.51524 0.92862 0.90399 0.82517 0.06339 0.13929 0.23775 1.17428 0.81405 0.74668 0.53008 0.93154 0.89761 0.82479 0.03650 0.13071 0.24566 1.17439 0.81410 0.73401 0.76471 0.90537 0.82621 0.89527 0.24780 0.12251 0.14064 1.17421 0.81437 0.72676 0.67198 0.93671 0.90146 0.89032 0.23251 0.17364 0.14720 1.17440 0.81395 0.75594 0.56497 0.93860 0.90674 0.76727 0.08276 0.16015 0.21197 1.17436 0.81399 0.75300 0.55918 0.93290 0.91780 0.77174 0.04941 0.15114 0.19949 1.17433 0.81404 0.76511 0.35125 0.83501 0.91810 0.85225 0.03267 -0.03429 0.17479 1.17436 0.81392 0.76892 0.29560 0.84923 0.90348 0.83684 -0.01109 -0.19142 0.10433 1.17432 0.81390 0.74586 0.68276 0.92454 0.83720 0.85006 0.10553 0.05547 0.20028 1.17432 0.81405 0.75121 0.52013 0.90817 0.89963 0.83159 0.02520 0.18091 0.22278 1.17437 0.81398 0.75573 0.59153 0.91790 0.84314 0.84039 -0.01934 0.01974 0.18253 1.17436 0.81408 0.75499 0.49502 0.90726 0.90667 0.81496 -0.03511 0.14573 0.20319 1.17434 0.81410 0.75276 0.50939 0.94943 0.87435 0.80934 0.16808 0.00732 0.16806 0.50835 0.24491 0.50937 0.23771 0.51236 0.26390 0.51257 0.26218 0.51981 0.24857 0.51957 0.24322 0.50857 0.21998 0.50813 0.20012 0.51360 0.26277 0.51151 0.24083 0.51149 0.26087 0.51238 0.23123 0.50987 0.21561 0.50818 0.21308 0.51258 0.23047 0.51301 0.22835 4.8709 2.3578 0.3667 5.4240 -134.8503 -150.0426 -151.9768 22.7729 -0.0975 0.4609 10.7729 -4.4193 -6.3536 22.7729 -0.0975 0.4609 23.0727 103.2497 22.6135 7.9780 72.8615 57.2092 25.5947 23.8608 16.9516 -1.0462 -17659.7057 -2677.9438 -647.3528 1250.8419 -6.3123 292.5704 205.6121 63.0637 200.5692 -3597.8156 -3166.7457 -544.3905 2.5493 41.0457 40.3494 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 0 340.55029999999977 AuxInfo=1/0/N:13,8,22,14,15,10,11,21,12,7,19,20,16,9,18,17,1,3,2,5,6,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:38ClClClNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s9;s9;s1s7;s8;s10;s11;s5s14s15;s6;s2s17;s17;s3s19;s18;s20s21;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.809335 0.000000 13.861086 6.430805 0.000000 4.149991 8.577220 10.870981 0.000000 8.552926 4.344815 5.348109 5.681025 0.000000 8.753980 3.028986 5.307501 6.410338 1.316330 0.000000 2.803370 8.852450 11.910068 1.474563 6.595524 7.102663 0.000000 4.988720 9.860011 11.493201 1.481819 6.563484 7.469516 2.513484 0.000000 4.984484 7.343172 9.498616 1.398932 4.282396 5.035406 2.509534 2.517143 0.000000 6.363625 7.463614 8.578988 2.470098 3.710221 4.757685 3.828766 2.925406 1.434600 0.000000 4.844495 6.113841 9.127832 2.472232 3.779836 4.185129 2.920067 3.841254 1.439695 2.458000 0.000000 1.889255 9.010097 12.369246 2.483732 7.083339 7.480541 1.540724 3.382361 3.306770 4.604113 3.452984 0.000000 5.974118 10.453615 11.760359 2.529413 7.034402 7.995370 3.389388 1.545810 3.331328 3.470555 4.627250 4.603197 0.000000 7.346871 6.473817 7.186600 3.746042 2.407089 3.581630 4.972576 4.325395 2.464186 1.400221 2.817289 5.644409 4.775423 0.000000 6.084859 4.871009 7.837944 3.749366 2.524787 2.791481 4.315344 4.989259 2.472365 2.830639 1.396059 4.758544 5.667741 2.449168 0.000000 7.256597 5.076349 6.718396 4.271284 1.413289 2.299643 5.196937 5.208874 2.872370 2.460134 2.453655 5.736864 5.752900 1.422210 1.428397 0.000000 10.147697 2.817033 4.125621 7.798226 2.301551 1.425704 8.525969 8.797879 6.411150 5.995713 5.609669 8.887657 9.271777 4.708376 4.216938 3.589198 0.000000 10.688539 1.815678 4.615691 8.782188 3.601529 2.443249 9.340422 9.896066 7.431707 7.198943 6.442172 9.613374 10.406990 5.985216 5.061695 4.742677 1.423037 0.000000 11.167844 4.130736 2.790862 8.435513 2.758738 2.517952 9.339884 9.255318 7.037933 6.347178 6.478118 9.766173 9.641153 4.962277 5.136270 4.171992 1.427730 2.443803 0.000000 12.491295 4.602787 1.828239 9.832186 4.153580 3.773228 10.722529 10.643953 8.434372 7.729901 7.845499 11.124647 11.006553 6.338625 6.485944 5.566701 2.441939 2.787487 1.396981 0.000000 12.084127 2.771559 4.104893 10.145998 4.773153 3.750169 10.739882 11.217742 8.780985 8.455669 7.834810 11.008496 11.694097 7.180179 6.447705 6.023403 2.471959 1.408527 2.832766 2.426399 0.000000 12.939303 4.096860 2.792078 10.633533 5.007295 4.283516 11.385219 11.570558 9.239438 8.701453 8.468549 11.717147 11.980213 7.344091 7.074781 6.382167 2.859368 2.441866 2.461420 1.412576 1.411852 0.000000 2.956174 8.220122 11.678655 2.135987 6.350000 6.705746 1.103583 3.370409 2.696738 4.079529 2.642883 2.181380 3.974371 5.028862 3.958097 5.008301 8.122608 8.832608 9.036400 10.393932 10.235675 10.963119 0.000000 2.953571 9.870015 12.815016 2.109713 7.540321 8.098173 1.104220 2.556952 3.362937 4.535977 3.944001 2.169912 3.121452 5.778929 5.327790 6.136216 9.515866 10.351765 10.290103 11.677149 11.747537 12.371247 1.770241 0.000000 5.712243 9.864660 11.001190 2.122025 6.298050 7.306536 3.364626 1.104780 2.697508 2.650671 4.088419 3.957676 2.193672 3.976696 5.048934 5.026295 8.567901 9.740695 8.898603 10.266643 11.015284 11.266021 4.220581 3.579207 0.000000 4.534345 10.627141 12.498518 2.100157 7.517977 8.365004 2.555678 1.105706 3.362850 3.945665 4.540900 3.110797 2.179860 5.335089 5.788271 6.144120 9.717608 10.768523 10.227434 11.618424 12.109976 12.512574 3.581904 2.310651 1.767124 0.000000 6.818607 8.496656 9.063068 2.730810 4.556413 5.701431 4.198278 2.585714 2.202374 1.092747 3.460584 5.021055 2.944995 2.149413 3.923027 3.437439 6.857700 8.124039 7.046567 8.396873 9.329477 9.462788 4.635389 4.699254 2.076303 3.626096 0.000000 4.000315 6.292803 9.980003 2.726977 4.662952 4.841330 2.577378 4.205072 2.204493 3.458859 1.093914 2.924064 5.038851 3.910958 2.143607 3.433491 6.254948 6.905792 7.262555 8.592812 8.314116 9.085401 2.064123 3.618324 4.637599 4.697141 4.383443 0.000000 2.433073 9.832087 12.820101 2.788448 7.631116 8.140611 2.206192 3.230812 3.764300 4.868281 4.198540 1.100173 4.579587 5.999618 5.475052 6.283873 9.527411 10.328379 10.309728 11.672622 11.705344 12.338672 3.109650 2.526630 3.657889 2.690180 5.087495 3.858576 0.000000 2.433888 8.131778 11.651766 2.806670 6.423911 6.718699 2.209840 3.917087 3.165212 4.430941 2.975032 1.099415 5.216356 5.258191 4.116530 5.156189 8.098039 8.764704 9.023677 10.353239 10.147086 10.888260 2.554872 3.104439 4.291510 3.854498 5.021933 2.420923 1.806848 0.000000 5.628415 10.671915 12.413542 2.807582 7.564867 8.413041 3.203577 2.197053 3.752724 4.185376 4.848211 4.551720 1.104834 5.456621 5.975929 6.258237 9.722881 10.773168 10.198518 11.564969 12.086790 12.462887 3.635635 2.675081 3.112544 2.532811 3.859463 5.060924 4.656185 5.289663 0.000000 6.623725 9.885934 10.874581 2.816649 6.324252 7.332569 3.877822 2.200911 3.150598 2.969356 4.406980 5.176592 1.103490 4.109140 5.238086 5.136603 8.544243 9.716802 8.835099 10.175813 10.960293 11.180680 4.254675 3.826229 2.571166 3.105689 2.436661 4.990134 5.291890 5.622242 1.785127 0.000000 6.723074 11.448807 12.370829 3.475409 7.856897 8.892139 4.311090 2.190607 4.294487 4.243004 5.650413 5.380877 1.105350 5.518420 6.656507 6.623914 10.127061 11.315241 10.393766 11.740455 12.572859 12.780229 4.994345 3.916477 2.522506 2.518096 3.497835 6.088082 5.168854 6.047717 1.788586 1.790966 0.000000 8.381835 6.901891 6.581730 4.639426 2.579037 3.886543 5.952895 4.972668 3.460658 2.173102 3.912207 6.635219 5.276677 1.095148 3.433992 2.165191 4.753151 6.130820 4.682329 5.987367 7.186331 7.136965 6.063924 6.692616 4.466246 6.002933 2.481437 5.005716 6.899356 6.271040 6.058855 4.511718 5.867637 0.000000 6.344741 3.942905 7.788263 4.641683 2.773708 2.496171 4.962581 5.968377 3.469046 3.924928 2.172400 5.262601 6.655654 3.434714 1.094474 2.173942 3.856840 4.427393 5.006350 6.263477 5.835799 6.642853 4.445315 5.992851 6.083186 6.700453 5.017142 2.478481 6.074606 4.512880 6.870107 6.245359 7.674200 4.326446 0.000000 10.961411 4.981410 2.957830 7.921738 2.429781 2.739394 8.953707 8.603376 6.543942 5.678780 6.196987 9.443100 8.939775 4.278736 4.951619 3.767714 2.164876 3.425363 1.093683 2.189992 3.926164 3.463073 8.747773 9.860693 8.174800 9.600947 6.264020 7.092103 9.908544 8.769674 9.570388 8.108666 9.622204 3.819553 5.058817 0.000000 12.583035 2.880941 4.969440 10.925238 5.734562 4.614055 11.415846 12.062229 9.587655 9.367239 8.547124 11.630360 12.562342 8.134635 7.185642 6.912945 3.457100 2.171205 3.926246 3.423923 1.093511 2.177448 10.854318 12.430350 11.906898 12.923481 10.279612 8.922009 12.368853 10.742680 12.902359 11.854894 13.473984 8.207071 6.459404 5.019560 0.000000 14.015206 4.953975 2.921609 11.719555 6.077219 5.376612 12.478328 12.638846 10.324126 9.756695 9.561669 12.802791 13.030412 8.387875 8.167795 7.461862 3.952479 3.436864 3.448513 2.185364 2.182536 1.093142 12.052026 13.463139 12.314213 13.586510 10.490680 10.172737 13.418681 11.964298 13.521756 12.212533 13.813468 8.125930 7.723517 4.366320 2.519396 0.000000 0.3861551 0.0687220 0.0592938 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= 252 252 252 252 252 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 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= 15576 NPrTT= 76752 LenC2= 11689 LenP2D= 35537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.82D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2162.04089939652 -2162.09926806806 -0.058368671542 -2162.20224483665 -0.102976768585 -2161.36676792860 0.835476908051 -2162.24519313929 -0.878425210689 -2162.07596450912 0.169228630169 -2162.35628056745 -0.280316058334 -2162.35926298208 -0.002982414630 -2162.36144690552 -0.002183923438 -2162.36151812716 -0.000071221640 -2162.36154349050 -0.000025363337 -2162.36154716546 -0.000003674964 -2162.36166189835 -0.000114732894 -2162.36166214145 -0.000000243092 -2162.36166172987 0.000000411574 -2162.36166225438 -0.000000524509 -2162.36166228675 -0.000000032370 -2162.36166228734 -0.000000000590 -2162.36166228744 -0.000000000095 -2162.36166228744 -0.000000000005 -2162.36166229 20 2.155519344045e+03 -9.018610543866e+03 2.740636580454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91636580e+00 9.27638005e-01 1.44252668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020945970 -0.028189266 -0.015759967 0.024968306 -0.035601418 0.020781668 -0.024825319 0.034837760 -0.019660564 0.006484246 0.005231801 -0.012875100 0.023896819 0.050101915 0.016384823 -0.027363754 -0.047547016 -0.013976780 -0.005996793 0.005111567 0.000779342 -0.001549035 -0.004422556 0.013855670 0.015245092 0.000771117 0.005591094 0.005293921 0.004270487 0.001291901 0.001886590 -0.003420751 -0.001992906 -0.014953732 0.015467523 0.017287301 -0.001670569 0.005186779 -0.004866459 -0.006093560 0.003468774 0.001334082 -0.007246367 -0.008967937 -0.004527601 -0.014433017 0.002167498 0.000619348 0.014913145 0.000004345 -0.000965708 -0.016472983 0.020921620 -0.015570855 0.005607422 0.003251423 0.000509758 0.013583283 -0.017507145 0.010420630 -0.003416145 -0.004915632 0.003020852 -0.007921273 -0.001619336 0.000661928 0.003667669 0.002432938 0.005865268 -0.004128177 -0.001232540 0.005162358 0.005357356 -0.003584017 -0.004851043 -0.004930665 0.000301384 -0.001760307 0.000005537 0.002518061 0.000648479 0.000991402 -0.003268875 -0.000127274 -0.001365513 0.001221874 -0.003460711 0.001930471 0.002934363 -0.003007236 0.003614863 -0.003662539 -0.003722256 -0.004302562 0.000204383 0.000288259 0.003368368 0.004475489 0.002393563 -0.002550909 -0.000759149 -0.000356384 -0.001875952 0.000455209 0.000275180 0.001846908 0.000345717 -0.000246462 -0.000263964 -0.001205306 0.001070517 -0.002247080 0.000221456 -0.000514409 0.050101915 0.012191675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2162.38678883720 -2162.38683939953 -0.000050562327 -2162.38683900801 0.000000391523 -2162.38704992405 -0.000210916038 -2162.38704955565 0.000000368394 -2162.38704989212 -0.000000336468 -2162.38705042619 -0.000000534065 -2162.38705049968 -0.000000073498 -2162.38705050220 -0.000000002519 -2162.38705050332 -0.000000001111 -2162.38705050336 -0.000000000042 -2162.38705050337 -0.000000000010 -2162.38705050 12 2.154610461361e+03 -8.970527696319e+03 2.717173005608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701760 -100.700892 -100.700823 -14.054997 -14.038852 -14.032422 -9.974501 -9.972813 -9.972377 -9.971682 -9.966922 -9.961564 -9.953931 -9.935578 -9.930116 -9.929416 -9.922501 -9.920928 -9.920575 -9.918713 -9.917461 -9.911082 -9.180748 -9.179757 -9.179417 -7.006535 -7.005768 -7.005170 -6.992788 -6.992438 -6.991955 -6.991605 -6.991337 -6.991029 -0.939547 -0.899685 -0.824600 -0.794698 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0.323380 0.325116 0.334890 0.340635 0.344576 0.346040 0.348820 0.357876 0.360526 0.362711 0.369731 0.372780 0.379927 0.386509 0.389448 0.393497 0.395245 0.400191 0.408718 0.410283 0.412891 0.416855 0.420596 0.424211 0.435441 0.444299 0.450506 0.455747 0.468842 0.476350 0.491716 0.503856 0.509582 0.519111 0.534754 0.559471 0.569340 0.588634 0.595733 0.599890 0.604139 0.612709 0.621534 0.632391 0.635933 0.644381 0.658691 0.660599 0.679544 0.688599 0.693576 0.701513 0.708100 0.714475 0.732123 0.740644 0.750280 0.771835 0.783223 0.817037 0.843889 0.853668 0.861447 0.892602 0.903351 0.911928 0.932443 0.937388 0.943063 0.955755 0.970077 0.975300 0.993401 1.002767 1.012647 1.030217 1.036754 1.050258 1.060001 1.070879 1.083885 1.093372 1.108570 1.116947 1.133633 1.144353 1.156388 1.169074 1.187082 1.215695 1.230394 1.280426 1.305656 1.353613 1.421265 1.435375 1.471799 1.477711 1.533961 1.582103 5.875352 5.881865 5.893044 5.894530 5.907816 5.911009 5.911638 5.916907 5.925733 8.653784 8.788702 8.852523 22.241084 22.278517 22.468775 22.498758 22.507663 22.559592 22.562560 22.568783 22.578402 22.614669 22.616910 22.645135 22.663840 22.719025 22.761868 22.769548 31.484726 31.534776 31.595314 217.528346 217.687986 217.757101 137.016897 137.016904 137.017146 22.046778 22.045488 22.045381 15.957238 15.957689 15.956268 15.955743 15.957938 15.958940 15.954376 15.954201 15.954976 15.954938 15.953551 15.954190 15.954246 15.954473 15.954091 15.957047 21.398125 21.398324 21.398433 20.479090 20.478945 20.479878 20.497558 20.497603 20.497502 20.497480 20.497847 20.498344 2.073151 1.804013 1.799350 1.914173 2.327939 2.179344 2.467466 1.929508 1.681427 1.805321 1.632728 2.002242 2.155347 1.784373 1.560472 1.621548 1.469106 1.557702 1.665811 1.556028 1.236191 1.443109 1.389408 1.505563 1.102626 1.498629 1.221354 1.198134 1.381534 1.461653 1.278299 1.969503 1.260740 1.176857 1.405334 1.562496 1.536171 1.105209 1.327640 1.667860 1.345456 1.240818 1.643677 1.179232 1.724380 1.680553 1.656917 1.568615 2.364342 2.291190 2.132302 2.167318 2.401778 1.144144 1.404661 1.888969 1.636882 2.021009 1.763484 1.496768 1.532240 2.271251 1.825167 2.577500 2.854291 1.848661 1.192723 1.089163 1.547669 1.061393 1.531962 1.616700 1.404835 1.565637 1.740321 1.387797 1.422299 1.116359 1.131465 1.116057 1.291570 1.623829 1.355852 1.408671 1.403211 1.433837 1.479661 1.346048 1.625364 1.334401 1.293147 1.460938 1.355188 1.272935 1.657823 1.233221 1.943640 1.581837 1.672994 1.294423 1.597029 1.479691 1.413279 1.569642 1.490430 1.951052 1.598634 1.753191 1.370074 1.417278 1.492271 1.490669 1.562646 1.829962 1.900533 1.913254 2.028928 2.065628 1.555174 2.153220 2.252426 1.660733 1.880682 2.067696 1.883051 2.129182 1.819853 1.685518 2.208649 2.112375 1.897051 2.163232 2.026052 1.880902 2.423241 1.892235 2.271109 2.562429 1.608582 2.379518 1.940092 2.156470 2.607458 2.066770 2.416928 2.647886 2.312412 3.032232 2.561986 3.310768 2.494947 2.565375 2.183006 3.010283 2.395635 2.137784 2.830134 2.417820 3.161741 3.040537 2.550869 3.029549 2.617543 2.856147 2.519824 2.708755 2.651941 2.504528 2.748032 2.910090 2.912638 2.845163 2.937179 2.908351 2.967559 2.988707 2.861518 2.929243 2.903378 2.915934 2.905954 2.904975 2.830867 3.071385 2.868541 2.946922 2.883530 2.629653 2.751267 2.648946 2.733582 2.665452 3.130258 2.756256 3.290963 2.897178 2.982012 3.146361 2.680243 2.719450 2.804529 2.794017 3.075219 2.922940 3.871855 3.001036 4.139948 4.213840 16.519277 16.518227 16.522951 16.527730 16.518265 16.577670 16.561256 16.581307 16.512286 34.764818 34.849317 34.874806 57.410102 57.412499 57.408200 57.407071 57.406478 57.405829 57.407898 57.402913 57.389478 57.383703 57.390567 57.396803 57.397352 57.400299 57.383781 57.383135 80.091687 80.071293 80.041203 561.719050 561.895174 561.970470 2.154610461361D+03 PT4124.800S 2018-04-13T15:20:49.000+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 Cl Cl Cl N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.008549 0.023429 -0.014340 -0.169623 -0.055102 -0.136924 -0.381968 -0.400109 0.485642 -0.347859 -0.331909 -0.625002 -0.669168 -0.376753 -0.323006 0.116735 0.455834 -0.389916 -0.327970 -0.119969 -0.181150 -0.227178 0.246743 0.252922 0.223737 0.225251 0.231620 0.237204 0.271443 0.291750 0.223634 0.247665 0.227640 0.256391 0.274520 0.278742 0.256953 0.258640 0.00000 -14.03242 -9.97450 -9.97281 -9.97238 -9.97168 -9.96692 -9.96156 -9.95393 -9.93558 -9.93012 -9.92942 -9.92250 -9.92093 -9.92057 -9.91871 -9.91746 -9.91108 -9.18075 -9.17976 -9.17942 -7.00653 -7.00577 -7.00517 -6.99279 -6.99244 -6.99196 -6.99160 -6.99134 -6.99103 -0.93955 -0.89969 -0.82460 -0.79470 -0.78937 -0.78282 -0.74920 -0.73548 -0.72005 -0.69820 -0.69138 -0.67194 -0.65598 -0.62723 -0.60165 -0.58710 -0.56398 -0.55947 -0.53505 -0.51786 -0.50038 -0.47740 -0.46725 -0.45237 -0.44469 -0.43534 -0.42753 -0.41841 -0.40831 -0.40391 -0.39733 -0.39014 -0.38738 -0.38694 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 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 0.74383 1.22404 0.97401 1.01228 1.08247 0.92795 1.79634 1.78977 1.80124 0.22824 0.22873 0.22784 0.83728 0.75372 0.89945 0.84651 0.72462 0.95323 0.74383 1.22402 0.97469 1.01007 1.09154 0.92201 1.79949 1.78631 1.80160 0.22743 0.22860 0.22787 0.88334 0.71428 0.90362 0.88168 0.64483 0.95914 0.74383 1.22402 0.97461 1.01040 1.08752 0.92901 1.79795 1.78766 1.80188 0.22769 0.22853 0.22796 0.86220 0.73069 0.90599 0.86935 0.68111 0.97156 1.15913 0.83113 0.80993 0.73354 0.94570 0.95001 1.18628 0.03740 0.09197 0.41164 1.15993 0.83000 0.90083 0.84341 0.97815 1.06365 0.80513 0.12444 0.12370 0.27836 1.15993 0.82999 0.90018 0.84856 0.95143 1.05607 0.84003 0.11552 0.12347 0.28169 1.17432 0.81424 0.73464 0.63403 0.91039 0.83233 0.89794 0.18633 0.09389 0.11611 1.17432 0.81427 0.73416 0.64138 0.90468 0.81426 0.91313 0.17677 0.09064 0.13408 1.17443 0.81408 0.76995 0.32118 0.83121 0.94689 0.78099 -0.09646 -0.18564 0.18374 1.17430 0.81412 0.74551 0.52934 0.91976 0.91053 0.81150 0.05646 0.11180 0.27230 1.17431 0.81407 0.74630 0.54203 0.92711 0.90607 0.80304 0.04243 0.09331 0.27331 1.17449 0.81408 0.73632 0.77127 0.88854 0.77683 0.91361 0.23441 0.13106 0.14260 1.17424 0.81438 0.72595 0.68294 0.93132 0.90114 0.87682 0.23039 0.17978 0.13895 1.17442 0.81397 0.75580 0.57161 0.93224 0.93377 0.73500 0.08598 0.14554 0.22552 1.17439 0.81399 0.75392 0.57365 0.92715 0.94633 0.73413 0.03112 0.15136 0.21014 1.17434 0.81405 0.76628 0.34866 0.84512 0.92750 0.82470 0.02160 -0.08701 0.21864 1.17438 0.81397 0.77021 0.31775 0.85935 0.91205 0.81106 0.02597 -0.19216 0.20399 1.17449 0.81389 0.74473 0.71485 0.91378 0.79772 0.82284 0.08379 -0.01388 0.24346 1.17434 0.81404 0.75315 0.53430 0.91142 0.94233 0.77211 -0.05009 0.18589 0.20815 1.17450 0.81396 0.74914 0.65532 0.90851 0.79991 0.82621 -0.04944 -0.04275 0.24523 1.17438 0.81410 0.75585 0.50985 0.90298 0.93707 0.77661 -0.02646 0.12177 0.22747 1.17439 0.81411 0.75565 0.52681 0.95030 0.88842 0.77332 0.16921 -0.03765 0.22212 0.51236 0.23317 0.51302 0.23421 0.51544 0.25315 0.51609 0.25748 0.51755 0.24753 0.51730 0.24842 0.51056 0.22223 0.51072 0.19654 0.50962 0.26850 0.50998 0.24743 0.50827 0.26862 0.51206 0.23752 0.50826 0.20680 0.50332 0.19457 0.51053 0.22943 0.51055 0.22805 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 Cl N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.051547 -0.024337 -0.061969 -0.156730 -0.107592 -0.106868 -0.394227 -0.397711 0.459639 -0.345614 -0.321974 -0.583203 -0.655930 -0.373850 -0.316174 0.146122 0.303408 -0.295667 -0.245634 -0.080592 -0.193628 -0.236668 0.254468 0.252771 0.231407 0.226427 0.234922 0.234278 0.267207 0.292736 0.221890 0.242595 0.223113 0.250425 0.284945 0.302114 0.260042 0.261405 0.00000 2.06923377e+00 1.04434704e+00 1.29379725e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2595 2.6545 0.0329 5.8915 -133.4708 -152.0455 -153.1699 26.1990 0.9938 0.6983 12.7580 -5.8168 -6.9412 26.1990 0.9938 0.6983 24.2115 118.4692 -3.2113 13.4033 71.7203 -14.2021 28.5244 24.8395 -2.6481 8.4990 -17634.9934 -3162.9715 -365.5817 1441.2983 154.8896 305.9698 -2.2376 130.9071 -30.4518 -3731.4412 -3133.1111 -604.7188 14.0128 25.5962 31.7390 0 -2162.3870505 5.093E-9 2.643E-5 9.4852284,-4.3246275,-5.1606009,19.4782988,0.7388979,0.519191 C01 [X(C16H16Cl3N3)] 2.0692338 1.044347 0.012938 @ 0.000008707 -0.000002281 -0.000012350 0.000014663 -0.000043290 -0.000009415 -0.000004077 0.000005193 0.000006159 0.000036550 0.000017739 0.000055169 0.000005341 0.000008335 0.000030433 -0.000000246 0.000010799 0.000029972 0.000028547 -0.000036386 -0.000030522 -0.000018680 -0.000003503 -0.000033186 -0.000050661 0.000015671 -0.000011662 0.000023983 -0.000011386 -0.000006646 -0.000007849 -0.000017761 0.000007575 -0.000012563 0.000040503 0.000014662 0.000006183 0.000000537 -0.000000921 -0.000009523 0.000007922 0.000026204 0.000008397 0.000013750 0.000009355 -0.000034236 -0.000030913 -0.000054173 0.000035402 -0.000020240 -0.000038219 -0.000043350 0.000091583 0.000019509 0.000022021 0.000033313 0.000018812 0.000008544 -0.000109151 -0.000011471 0.000047593 -0.000093500 -0.000007901 -0.000049836 0.000097382 0.000012419 0.000005543 0.000004873 -0.000015070 -0.000007166 -0.000001794 -0.000001190 -0.000014312 0.000016649 0.000016450 -0.000016659 -0.000006807 -0.000005142 0.000006972 0.000004467 0.000003302 -0.000006472 0.000010707 -0.000005275 0.000004697 -0.000007143 0.000006164 0.000003730 -0.000001612 -0.000000258 -0.000002249 0.000010608 -0.000004526 0.000002233 0.000003864 0.000002692 -0.000004601 -0.000001719 -0.000000846 0.000004599 -0.000000996 -0.000003110 0.000001012 -0.000005422 -0.000004235 -0.000005342 -0.000003912 -0.000006302 0.000002324 0.000007814 0.000000823 0.000010781 -0.000003894 0.000002720 340.55029999999977 AuxInfo=1/0/N:13,8,22,14,15,10,11,21,12,7,19,20,16,9,18,17,1,3,2,5,6,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:38ClClClNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s9;s9;s1s7;s8;s10;s11;s5s14s15;s6;s2s17;s17;s3s19;s18;s20s21;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000289335 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.55029999999977 0 1 AuxInfo=1/0/N:13,8,22,14,15,10,11,21,12,7,19,20,16,9,18,17,1,3,2,5,6,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:38ClClClNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s9;s9;s1s7;s8;s10;s11;s5s14s15;s6;s2s17;s17;s3s19;s18;s20s21;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17386.inp" -scrdir="/scratch/" chk=000289335-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289335 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 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 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000031 0.024946 0.005266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.966041e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.3571619974 276 628 276 92 92 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 0 340.55029999999977 AuxInfo=1/0/N:13,8,22,14,15,10,11,21,12,7,19,20,16,9,18,17,1,3,2,5,6,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:38ClClClNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s9;s9;s1s7;s8;s10;s11;s5s14s15;s6;s2s17;s17;s3s19;s18;s20s21;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.809335 0.000000 13.861085 6.430806 0.000000 4.149990 8.577220 10.870981 0.000000 8.552926 4.344816 5.348109 5.681025 0.000000 8.753980 3.028987 5.307501 6.410338 1.316330 0.000000 2.803370 8.852450 11.910068 1.474563 6.595524 7.102663 0.000000 4.988720 9.860011 11.493201 1.481819 6.563483 7.469516 2.513484 0.000000 4.984484 7.343172 9.498616 1.398932 4.282396 5.035406 2.509534 2.517143 0.000000 6.363625 7.463615 8.578988 2.470098 3.710221 4.757685 3.828766 2.925406 1.434600 0.000000 4.844495 6.113840 9.127832 2.472233 3.779836 4.185129 2.920068 3.841254 1.439696 2.458001 0.000000 1.889255 9.010097 12.369246 2.483731 7.083338 7.480540 1.540724 3.382362 3.306769 4.604113 3.452984 0.000000 5.974118 10.453615 11.760359 2.529414 7.034401 7.995370 3.389388 1.545810 3.331328 3.470554 4.627250 4.603197 0.000000 7.346871 6.473817 7.186600 3.746042 2.407089 3.581630 4.972576 4.325395 2.464187 1.400221 2.817289 5.644409 4.775423 0.000000 6.084859 4.871009 7.837944 3.749367 2.524787 2.791481 4.315345 4.989259 2.472366 2.830640 1.396060 4.758544 5.667741 2.449168 0.000000 7.256597 5.076349 6.718395 4.271285 1.413288 2.299643 5.196937 5.208874 2.872371 2.460134 2.453656 5.736864 5.752899 1.422210 1.428397 0.000000 10.147697 2.817033 4.125621 7.798226 2.301552 1.425704 8.525969 8.797879 6.411150 5.995713 5.609668 8.887657 9.271777 4.708376 4.216938 3.589199 0.000000 10.688539 1.815679 4.615690 8.782189 3.601530 2.443250 9.340423 9.896067 7.431707 7.198944 6.442172 9.613374 10.406990 5.985217 5.061695 4.742678 1.423037 0.000000 11.167844 4.130735 2.790862 8.435513 2.758738 2.517951 9.339883 9.255318 7.037933 6.347178 6.478118 9.766173 9.641153 4.962277 5.136269 4.171992 1.427730 2.443803 0.000000 12.491295 4.602787 1.828239 9.832186 4.153580 3.773228 10.722530 10.643954 8.434373 7.729902 7.845499 11.124647 11.006553 6.338625 6.485944 5.566701 2.441939 2.787487 1.396982 0.000000 12.084126 2.771559 4.104894 10.145998 4.773153 3.750169 10.739882 11.217742 8.780985 8.455669 7.834809 11.008496 11.694097 7.180179 6.447704 6.023403 2.471959 1.408527 2.832765 2.426399 0.000000 12.939303 4.096861 2.792079 10.633533 5.007296 4.283516 11.385219 11.570559 9.239438 8.701454 8.468549 11.717147 11.980213 7.344092 7.074781 6.382167 2.859369 2.441866 2.461420 1.412576 1.411853 0.000000 2.956174 8.220121 11.678654 2.135987 6.350000 6.705746 1.103583 3.370409 2.696738 4.079529 2.642883 2.181379 3.974371 5.028862 3.958097 5.008301 8.122608 8.832609 9.036400 10.393932 10.235675 10.963119 0.000000 2.953571 9.870014 12.815016 2.109713 7.540320 8.098173 1.104220 2.556952 3.362936 4.535977 3.944001 2.169912 3.121452 5.778929 5.327790 6.136215 9.515866 10.351765 10.290103 11.677149 11.747536 12.371247 1.770241 0.000000 5.712243 9.864661 11.001190 2.122024 6.298050 7.306536 3.364626 1.104779 2.697508 2.650671 4.088420 3.957676 2.193672 3.976697 5.048935 5.026295 8.567902 9.740695 8.898603 10.266644 11.015284 11.266022 4.220580 3.579207 0.000000 4.534345 10.627140 12.498518 2.100157 7.517977 8.365004 2.555677 1.105706 3.362849 3.945665 4.540901 3.110797 2.179860 5.335089 5.788271 6.144120 9.717608 10.768524 10.227434 11.618424 12.109976 12.512574 3.581904 2.310651 1.767123 0.000000 6.818607 8.496656 9.063067 2.730810 4.556412 5.701431 4.198277 2.585713 2.202374 1.092747 3.460585 5.021054 2.944995 2.149413 3.923027 3.437439 6.857700 8.124039 7.046568 8.396874 9.329477 9.462788 4.635389 4.699254 2.076303 3.626096 0.000000 4.000315 6.292803 9.980002 2.726977 4.662951 4.841329 2.577378 4.205072 2.204493 3.458859 1.093914 2.924064 5.038851 3.910958 2.143607 3.433491 6.254948 6.905792 7.262554 8.592812 8.314116 9.085401 2.064123 3.618324 4.637598 4.697141 4.383443 0.000000 2.433073 9.832086 12.820100 2.788448 7.631116 8.140610 2.206192 3.230813 3.764300 4.868280 4.198540 1.100173 4.579587 5.999617 5.475052 6.283873 9.527410 10.328379 10.309728 11.672622 11.705343 12.338672 3.109650 2.526630 3.657888 2.690181 5.087495 3.858576 0.000000 2.433887 8.131778 11.651766 2.806670 6.423911 6.718699 2.209840 3.917088 3.165212 4.430941 2.975032 1.099415 5.216356 5.258191 4.116531 5.156190 8.098039 8.764705 9.023677 10.353239 10.147086 10.888261 2.554872 3.104439 4.291510 3.854498 5.021933 2.420923 1.806847 0.000000 5.628415 10.671915 12.413542 2.807582 7.564867 8.413040 3.203577 2.197052 3.752724 4.185376 4.848211 4.551720 1.104833 5.456621 5.975929 6.258237 9.722881 10.773168 10.198518 11.564969 12.086790 12.462887 3.635635 2.675081 3.112544 2.532810 3.859463 5.060924 4.656185 5.289663 0.000000 6.623725 9.885934 10.874580 2.816650 6.324252 7.332568 3.877822 2.200910 3.150597 2.969355 4.406980 5.176592 1.103490 4.109140 5.238086 5.136603 8.544243 9.716802 8.835099 10.175813 10.960292 11.180680 4.254676 3.826229 2.571166 3.105689 2.436661 4.990134 5.291890 5.622243 1.785127 0.000000 6.723074 11.448807 12.370829 3.475410 7.856897 8.892139 4.311090 2.190607 4.294487 4.243004 5.650413 5.380877 1.105351 5.518420 6.656507 6.623914 10.127061 11.315242 10.393766 11.740456 12.572859 12.780229 4.994345 3.916477 2.522506 2.518096 3.497835 6.088082 5.168854 6.047717 1.788586 1.790966 0.000000 8.381835 6.901891 6.581729 4.639426 2.579037 3.886544 5.952895 4.972667 3.460659 2.173102 3.912207 6.635219 5.276677 1.095148 3.433992 2.165190 4.753152 6.130821 4.682329 5.987368 7.186331 7.136965 6.063924 6.692615 4.466246 6.002933 2.481437 5.005716 6.899356 6.271040 6.058855 4.511717 5.867637 0.000000 6.344741 3.942905 7.788263 4.641683 2.773708 2.496171 4.962581 5.968377 3.469046 3.924929 2.172400 5.262601 6.655653 3.434714 1.094474 2.173942 3.856840 4.427393 5.006349 6.263477 5.835798 6.642853 4.445315 5.992850 6.083186 6.700453 5.017142 2.478481 6.074606 4.512880 6.870107 6.245359 7.674200 4.326446 0.000000 10.961411 4.981410 2.957830 7.921739 2.429781 2.739393 8.953707 8.603376 6.543942 5.678781 6.196986 9.443100 8.939775 4.278736 4.951618 3.767714 2.164876 3.425363 1.093684 2.189992 3.926164 3.463074 8.747773 9.860693 8.174800 9.600947 6.264020 7.092103 9.908543 8.769674 9.570388 8.108665 9.622204 3.819553 5.058817 0.000000 12.583034 2.880941 4.969440 10.925238 5.734562 4.614054 11.415846 12.062228 9.587655 9.367239 8.547123 11.630359 12.562341 8.134635 7.185641 6.912944 3.457099 2.171204 3.926245 3.423923 1.093511 2.177448 10.854318 12.430349 11.906898 12.923480 10.279612 8.922008 12.368852 10.742679 12.902358 11.854893 13.473984 8.207071 6.459403 5.019560 0.000000 14.015205 4.953975 2.921610 11.719555 6.077219 5.376611 12.478328 12.638846 10.324126 9.756695 9.561668 12.802790 13.030411 8.387874 8.167794 7.461862 3.952479 3.436863 3.448512 2.185363 2.182536 1.093141 12.052025 13.463138 12.314213 13.586510 10.490680 10.172736 13.418680 11.964298 13.521756 12.212533 13.813467 8.125930 7.723517 4.366320 2.519396 0.000000 C16H16Cl3N3 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 0 340.55029999999977 AuxInfo=1/0/N:13,8,22,14,15,10,11,21,12,7,19,20,16,9,18,17,1,3,2,5,6,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:38ClClClNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s9;s9;s1s7;s8;s10;s11;s5s14s15;s6;s2s17;s17;s3s19;s18;s20s21;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3861550 0.0687220 0.0592938 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= 15576 NPrTT= 76752 LenC2= 11689 LenP2D= 35537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.82D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2162.08974499908 -2162.14989753987 -0.060152540795 -2162.31559953652 -0.165701996647 -2162.22788983064 0.087709705881 -2162.34392993419 -0.116040103550 -2162.38545318127 -0.041523247086 -2162.38601566289 -0.000562481613 -2162.38670622492 -0.000690562030 -2162.38679449828 -0.000088273362 -2162.38679871125 -0.000004212976 -2162.38706686447 -0.000268153213 -2162.38706690440 -0.000000039935 -2162.38706674955 0.000000154848 -2162.38706728627 -0.000000536720 -2162.38706745321 -0.000000166930 -2162.38706745685 -0.000000003643 -2162.38706745726 -0.000000000407 -2162.38706745725 0.000000000010 -2162.38706745730 -0.000000000051 -2162.38706746 19 2.154610498666e+03 -8.970527873554e+03 2.717173145433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271014. 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= 38226 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= 1.69D-14 1.00D-09 XBig12= 3.23D+03 5.34D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 9.15D+02 8.99D+00. 114 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.91D+00 1.93D-01. 114 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 3.79D-03 6.06D-03. 88 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.17D-06 9.37D-05. 14 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.20D-10 9.40D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.20D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 579.720 -22.431 253.970 8.883 14.030 106.301 1185.545 -101.980 517.528 15.134 47.689 165.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3355.500S 2018-04-13T15:34:57.000+02:00 -100.70175 -100.70089 -100.70082 -14.05500 -14.03885 -14.03242 -9.97450 -9.97281 -9.97238 -9.97168 -9.96692 -9.96156 -9.95393 -9.93558 -9.93012 -9.92942 -9.92250 -9.92093 -9.92058 -9.91871 -9.91746 -9.91108 -9.18074 -9.17975 -9.17942 -7.00653 -7.00576 -7.00517 -6.99278 -6.99243 -6.99195 -6.99161 -6.99134 -6.99103 -0.93955 -0.89968 -0.82460 -0.79470 -0.78937 -0.78282 -0.74920 -0.73548 -0.72005 -0.69820 -0.69138 -0.67194 -0.65598 -0.62723 -0.60165 -0.58710 -0.56398 -0.55947 -0.53505 -0.51786 -0.50038 -0.47740 -0.46725 -0.45237 -0.44469 -0.43534 -0.42753 -0.41841 -0.40831 -0.40391 -0.39733 -0.39013 -0.38738 -0.38694 -0.37925 -0.37679 -0.36362 -0.35870 -0.35703 -0.35183 -0.34746 -0.33637 -0.33451 -0.32883 -0.31864 -0.31361 -0.30581 -0.28130 -0.26906 -0.26890 -0.26589 -0.26537 -0.26323 -0.24298 -0.23808 -0.21780 -0.18593 -0.17907 -0.11740 -0.05184 -0.05116 -0.04263 -0.03280 -0.01780 -0.01066 -0.00517 0.05445 0.05879 0.07083 0.08044 0.09089 0.09299 0.10073 0.10219 0.10851 0.11079 0.11901 0.13197 0.13667 0.14215 0.14451 0.14695 0.15909 0.16307 0.16829 0.17216 0.17339 0.17664 0.18511 0.19317 0.19394 0.20078 0.21653 0.21871 0.23019 0.23307 0.24898 0.25219 0.25543 0.26485 0.27011 0.27593 0.28127 0.29200 0.29490 0.30174 0.30930 0.31714 0.32338 0.32512 0.33489 0.34064 0.34458 0.34604 0.34882 0.35787 0.36052 0.36271 0.36973 0.37278 0.37992 0.38652 0.38945 0.39349 0.39523 0.40019 0.40871 0.41027 0.41289 0.41685 0.42059 0.42421 0.43544 0.44430 0.45051 0.45575 0.46884 0.47635 0.49172 0.50386 0.50959 0.51911 0.53475 0.55947 0.56934 0.58864 0.59573 0.59989 0.60414 0.61271 0.62153 0.63239 0.63593 0.64438 0.65869 0.66059 0.67953 0.68860 0.69359 0.70151 0.70811 0.71448 0.73213 0.74063 0.75028 0.77182 0.78322 0.81704 0.84390 0.85367 0.86145 0.89260 0.90335 0.91193 0.93244 0.93739 0.94307 0.95576 0.97008 0.97531 0.99341 1.00277 1.01265 1.03019 1.03676 1.05025 1.06000 1.07088 1.08389 1.09337 1.10857 1.11695 1.13364 1.14435 1.15640 1.16907 1.18709 1.21571 1.23040 1.28043 1.30567 1.35362 1.42127 1.43538 1.47181 1.47772 1.53398 1.58211 5.87539 5.88189 5.89305 5.89452 5.90782 5.91102 5.91165 5.91692 5.92571 8.65378 8.78871 8.85253 22.24108 22.27852 22.46878 22.49876 22.50766 22.55959 22.56256 22.56878 22.57840 22.61467 22.61691 22.64514 22.66384 22.71902 22.76187 22.76955 31.48473 31.53478 31.59532 217.52834 217.68799 217.75711 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 Cl N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.051537 -0.024335 -0.061956 -0.156654 -0.107599 -0.106866 -0.394264 -0.397763 0.459616 -0.345602 -0.321988 -0.583209 -0.655948 -0.373853 -0.316148 0.146108 0.303419 -0.295667 -0.245626 -0.080598 -0.193622 -0.236669 0.254489 0.252771 0.231420 0.226439 0.234900 0.234291 0.267208 0.292740 0.221893 0.242598 0.223116 0.250421 0.284935 0.302096 0.260039 0.261405 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 Cl Cl Cl N N N C C C C C C C C C C C C C C C C -0.051537 -0.024335 -0.061956 -0.156654 -0.107599 -0.106866 0.112996 0.060095 0.459616 -0.110702 -0.087697 -0.023261 0.031659 -0.123432 -0.031213 0.146108 0.303419 -0.295667 0.056470 -0.080598 0.066417 0.024735 0.00000 2.03961370e+00 -1.10090577e+00 -1.67991120e-02 5.79720425e+02 -2.24309756e+01 2.53970354e+02 8.88296982e+00 1.40302454e+01 1.06300551e+02 -5.5185 -2.3037 -0.0015 -0.0005 0.0002 4.2860 8.7380 25.5776 31.1412 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 8.5206 25.5733 31.1384 43.1213 57.3739 73.7209 89.1633 93.5407 109.4241 121.8591 140.1606 160.3174 187.8042 211.7283 225.6911 226.6227 242.5193 277.6696 282.4997 308.7784 310.1585 353.3017 379.5271 404.1458 428.8901 435.2603 458.0836 469.3634 513.8308 526.6088 543.0446 572.6735 579.5184 614.0156 633.2002 672.8383 700.0154 716.8479 739.6832 745.5425 784.3475 792.5921 804.4603 807.0981 834.7783 847.6975 894.9673 909.6457 914.4094 940.4654 963.3818 987.8695 988.1581 990.8432 1016.4508 1020.5588 1038.1844 1064.3144 1078.6506 1104.0348 1122.6398 1128.4725 1157.3334 1172.1941 1183.5570 1208.4007 1227.5215 1255.6366 1263.4520 1271.2997 1287.9242 1309.2637 1331.3032 1342.5454 1352.3158 1356.6535 1375.4858 1386.3557 1391.9562 1399.4212 1438.8872 1456.3779 1461.1046 1468.4682 1480.6630 1491.8208 1502.0315 1514.6641 1549.5917 1551.4463 1583.5226 1621.7280 2988.8291 3002.2211 3022.5736 3051.4796 3062.4284 3078.6974 3085.7070 3097.2198 3146.3146 3147.9980 3148.7066 3163.3996 3168.8614 3169.1825 3174.9337 3183.2007 11.4981 9.8893 5.7808 7.0599 4.7542 4.3705 9.4757 3.1159 3.6810 5.4898 4.1341 6.5065 5.1317 1.4366 4.8351 6.8660 3.5264 5.2611 3.1915 26.3892 6.1413 4.6772 4.4357 3.9213 3.7592 3.4629 3.4076 5.9417 3.0147 3.6855 3.6313 7.0174 4.2502 6.1013 7.1901 6.2395 5.4256 4.1294 5.1680 4.2418 1.1364 1.1782 1.3484 1.2759 1.6793 6.8046 2.3383 7.3565 1.4401 1.3424 1.3638 2.6869 1.4440 2.3580 1.5180 6.8235 3.9520 1.7556 2.0298 1.6019 1.8018 1.5017 1.6708 1.7657 1.6682 2.1132 1.4783 1.1703 2.4734 1.3677 1.1807 1.4625 4.3459 1.3077 1.4169 4.1127 4.7645 4.6636 1.2751 2.1807 2.5361 1.8098 1.5776 1.0518 1.0758 1.1104 1.6622 1.5828 6.5220 6.8506 8.6365 6.4112 1.0357 1.0610 1.0604 1.1025 1.0569 1.1040 1.0999 1.1010 1.1068 1.0897 1.0904 1.0888 1.0944 1.0927 1.0955 1.0977 0.0005 0.0038 0.0033 0.0077 0.0092 0.0140 0.0444 0.0161 0.0260 0.0480 0.0479 0.0985 0.1066 0.0379 0.1451 0.2078 0.1222 0.2390 0.1501 1.4824 0.3481 0.3440 0.3764 0.3774 0.4074 0.3865 0.4213 0.7712 0.4690 0.6022 0.6309 1.3559 0.8410 1.3553 1.6985 1.6643 1.5664 1.2502 1.6660 1.3891 0.4119 0.4361 0.5141 0.4897 0.6895 2.8809 1.1035 3.5865 0.7095 0.6995 0.7458 1.5449 0.8308 1.3640 0.9240 4.1873 2.5096 1.1717 1.3915 1.1504 1.3379 1.1267 1.3186 1.4294 1.3768 1.8181 1.3124 1.0871 2.3263 1.3023 1.1539 1.4770 4.5382 1.3887 1.5267 4.4597 5.3111 5.2811 1.4556 2.5162 3.0936 2.2617 1.9843 1.3363 1.3896 1.4560 2.2095 2.1394 9.2272 9.7152 12.7596 9.9346 5.4513 5.6342 5.7079 6.0487 5.8400 6.1651 6.1701 6.2229 6.4553 6.3624 6.3696 6.4196 6.4747 6.4663 6.5062 6.5535 0.0856 0.2093 0.7133 1.2069 1.1470 0.7877 0.3969 0.0675 0.9899 0.5218 0.0599 0.0401 0.3308 4.0142 5.3324 0.2152 5.8239 2.4254 0.5605 0.4925 0.1484 6.4320 1.1063 11.0182 3.0650 7.5507 10.4521 28.1660 19.5666 19.8050 6.1819 27.0619 0.4130 6.4675 5.6169 82.9662 26.3853 0.5770 17.7161 6.9265 10.5421 16.2484 47.7108 2.2565 64.4994 51.3996 3.1755 45.3158 19.6533 2.1298 3.5631 0.2577 10.3220 52.3541 5.5805 81.1572 0.1658 30.3332 32.0983 29.1498 7.8427 16.7206 192.8297 27.8150 125.7336 52.5908 9.6839 34.5389 22.3130 123.9958 6.1076 66.0239 608.9291 10.4251 28.9445 1.5768 4.2908 3.5732 24.8087 159.0649 104.7769 7.3463 9.9085 10.0980 0.5236 31.6054 71.5538 96.4174 4.7022 107.9238 21.1586 659.4232 29.5772 52.3300 36.3176 5.8032 16.7588 5.7427 41.4023 43.4066 18.5015 8.7810 3.9631 2.1419 14.3358 5.1139 27.4097 3.4544 17 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.03 0.28 0.01 0.04 -0.26 -0.02 -0.04 0.29 0.00 -0.01 -0.05 0.00 0.01 -0.10 0.00 0.00 -0.06 -0.01 -0.03 0.06 0.00 0.01 -0.15 0.00 -0.01 -0.07 0.00 0.01 -0.17 0.00 -0.02 0.01 0.02 0.07 0.14 -0.01 -0.10 -0.21 0.00 0.01 -0.17 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.01 -0.10 -0.01 -0.01 0.08 -0.01 -0.02 0.13 0.00 0.01 -0.06 0.00 0.00 0.06 -0.03 -0.10 0.10 -0.02 -0.07 0.06 0.01 0.07 -0.20 0.00 0.04 -0.12 0.00 0.02 -0.23 0.00 -0.03 0.08 0.04 0.13 0.10 0.04 0.11 0.15 -0.02 -0.16 -0.16 -0.02 -0.12 -0.24 -0.02 -0.08 -0.28 0.00 0.02 -0.24 0.00 -0.02 0.05 -0.01 -0.02 0.13 0.01 0.02 -0.11 -0.01 -0.01 0.10 0.31 -0.16 0.03 -0.15 0.02 0.06 0.05 -0.10 0.02 -0.03 0.05 -0.01 -0.02 0.09 -0.09 -0.04 0.07 -0.07 0.00 0.03 0.01 -0.05 0.02 0.08 -0.02 0.08 -0.07 -0.03 0.08 -0.06 -0.01 0.09 -0.14 0.16 -0.05 0.01 -0.14 0.07 0.12 -0.03 0.09 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