Gaussian 09 GINC-KIMIK2022 CBGUSER 000065855 EM64L-G09RevD.01 31-May-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 293.57649999999984 0 1 AuxInfo=1/0/N:18,20,19,14,16,11,13,15,12,17,1,8,10,9,5,3,6,7,4,2/CRV:10.3,13.2,17.1,18.1/rA:38ClOOOOO1O1NNN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s3s11;s2s12;s11;s2s4s14;s5s13;s6s8s9;s4;s9;s1s19;s11;s12;s13;s14;s14;s15;s8;s16;s16;s3;s5;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23855.inp" -scrdir="/scratch/" chk=000065855.chk nprocshared=4 mem=7GB #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 000065855 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 14 15 16 16 18 18 18 19 19 19 20 20 20 13 15 12 30 15 18 16 31 17 10 11 17 27 10 17 19 12 14 21 13 22 16 23 15 24 25 26 28 29 32 33 34 20 35 36 37 38 1.7808 1.4298 1.4282 1.4252 0.9725 1.4242 1.4201 1.4159 0.9724 1.2353 1.2357 1.4452 1.393 1.0137 1.4912 1.4037 1.4574 1.533 1.5293 1.0979 1.5337 1.0978 1.5261 1.0978 1.5259 1.0967 1.0981 1.0966 1.0941 1.0947 1.0937 1.0946 1.0933 1.5194 1.0963 1.0974 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 12 15 16 11 11 17 10 10 17 7 8 8 8 12 12 14 3 3 3 11 11 13 2 2 2 12 12 16 11 11 11 15 15 24 2 2 2 4 4 14 5 5 5 13 13 28 6 6 8 4 4 4 32 32 33 9 9 9 20 20 35 1 1 1 19 19 37 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 30 18 31 17 27 27 17 19 19 9 12 14 21 14 21 21 11 13 22 13 22 22 12 16 23 16 23 23 15 24 25 24 25 25 4 14 26 14 26 26 13 28 29 28 29 29 8 9 9 32 33 34 33 34 34 20 35 36 35 36 36 19 37 38 37 38 38 113.6174 107.3595 111.4308 107.7038 121.9846 117.3576 120.4048 120.1619 118.4608 121.377 113.6038 111.0285 110.18 107.5219 110.3922 108.4707 109.1684 109.6086 108.8721 108.0917 110.769 109.7476 109.7019 110.9848 107.3533 108.993 111.5743 110.1494 107.6672 111.4443 109.8608 108.8446 110.2439 108.9073 107.4376 112.6919 110.5956 107.3346 109.7284 108.186 108.1466 108.5551 108.8814 107.257 112.2611 110.9667 108.775 121.9037 122.7209 115.3753 108.0235 110.7884 111.5773 108.2352 107.9288 110.1606 112.5916 109.958 107.8516 111.4703 108.8268 105.8452 111.3367 107.6822 107.5371 111.107 111.1611 107.8411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 15 15 15 13 13 13 30 30 30 18 18 18 15 15 15 31 31 31 17 17 17 27 27 27 11 11 27 27 17 19 10 10 19 19 10 10 10 17 17 17 8 8 8 14 14 14 21 21 21 8 8 8 12 12 12 21 21 21 3 3 3 11 11 11 22 22 22 2 2 2 12 12 12 23 23 23 11 11 11 24 24 24 25 25 25 9 9 9 35 35 35 36 36 36 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 13 13 13 15 15 15 12 12 12 15 15 15 18 18 18 16 16 16 11 11 11 11 11 11 17 17 17 17 10 10 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 12 16 23 4 14 26 11 13 22 2 14 26 32 33 34 13 28 29 12 14 21 12 14 21 6 9 6 9 7 7 6 8 6 8 20 35 36 20 35 36 3 13 22 3 13 22 3 13 22 15 24 25 15 24 25 15 24 25 2 16 23 2 16 23 2 16 23 5 28 29 5 28 29 5 28 29 2 4 26 2 4 26 2 4 26 1 37 38 1 37 38 1 37 38 59.9124 -177.9155 -61.5674 63.4001 -59.8297 -177.5941 57.0594 178.3645 -62.5258 56.2845 179.9959 -62.2244 175.0244 56.6323 -66.4996 61.8574 -60.6309 -178.1752 148.6773 -88.7063 30.1672 -37.0829 85.5335 -155.593 -0.0026 179.9044 -174.0703 5.8368 179.9961 -0.2031 179.7908 -0.1154 -0.0041 -179.9103 -89.7987 35.1518 150.121 89.9996 -145.05 -30.0808 -66.6956 173.1495 51.8688 170.8109 50.6559 -70.6248 51.2403 -68.9147 169.8046 -174.1311 63.3794 -54.0044 -51.1414 -173.6309 68.9853 68.0065 -54.483 -171.8668 -174.9991 65.3193 -54.1998 -54.4056 -174.0871 66.3938 66.9021 -52.7795 -172.2986 57.7221 178.1361 -59.9065 179.5266 -60.0594 61.898 -59.4961 60.9179 -177.1247 54.7944 -70.1356 172.0602 177.0635 52.1335 -65.6707 -65.2953 169.7747 51.9705 -179.7977 -59.7764 60.3282 56.0829 176.1042 -63.7912 -60.2819 59.7394 179.8441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12880 NPrTT= 64734 LenC2= 10756 LenP2D= 33869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.60D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00240 0.00299 0.00511 0.00631 0.00692 0.00935 0.01047 0.01272 0.01319 0.01372 0.01417 0.01438 0.01673 0.01819 0.02774 0.03096 0.03646 0.04228 0.04345 0.04575 0.04731 0.04782 0.04928 0.04945 0.05089 0.05189 0.05360 0.05583 0.05785 0.05958 0.06000 0.06098 0.06884 0.07252 0.07885 0.08023 0.08797 0.09058 0.09243 0.10244 0.10697 0.10866 0.11719 0.12637 0.13631 0.13830 0.14940 0.15360 0.15942 0.15993 0.16004 0.16034 0.16038 0.16076 0.16616 0.16785 0.18565 0.18978 0.19324 0.20302 0.22000 0.22201 0.22324 0.22477 0.24803 0.25021 0.25737 0.26030 0.27659 0.28489 0.28975 0.29422 0.29890 0.30135 0.30614 0.33114 0.33910 0.33923 0.33930 0.33983 0.34043 0.34071 0.34117 0.34180 0.34274 0.34291 0.34325 0.34377 0.34390 0.34433 0.34752 0.37024 0.39022 0.39574 0.39910 0.41552 0.41803 0.41916 0.42816 0.45310 0.45818 0.47368 0.50362 0.52860 0.55154 0.86462 0.88232 RFO step: Lambda=-1.48925520D-07. 1 2 0.00082126 0.00000057 0.00000049 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.55761 2.79993 2.77301 2.76874 1.87326 2.74279 2.78628 2.77738 1.87180 2.37968 2.40926 2.79237 2.59854 1.94090 2.65160 2.75937 2.79837 2.93045 2.92438 2.08639 2.92060 2.10623 2.89685 2.09726 2.90352 2.08518 2.09213 2.09436 2.09228 2.08310 2.07936 2.09530 2.08907 2.90650 2.08470 2.07994 2.07652 2.07753 1.96722 1.89757 1.97084 1.89598 2.13984 2.09176 2.03777 2.03695 2.15014 2.09601 2.00862 1.92607 1.93872 1.86808 1.92546 1.88992 1.91408 1.94880 1.85429 1.93118 1.91570 1.90320 1.91005 1.90757 1.86589 1.91291 1.97320 1.87785 1.92618 1.93257 1.92033 1.92304 1.90975 1.88468 1.89266 1.95660 1.94329 1.80259 1.86683 1.93801 1.95842 1.96311 1.94325 1.82968 1.90372 1.90813 1.91443 2.21357 2.08121 1.98838 1.84477 1.92987 1.93681 1.91551 1.92949 1.90684 1.93634 1.87289 1.88422 1.92434 1.91855 1.92672 1.88943 1.85144 1.84946 1.95237 1.96317 1.95031 1.06163 -3.08019 -0.99238 1.06301 -1.02764 -3.13268 0.82195 2.91012 -1.30139 1.09499 -3.05343 -0.91133 -3.10951 1.10175 -1.01715 1.28463 -0.85821 -2.92698 2.13925 -2.00271 0.08634 -1.18605 0.95517 3.04423 -0.12060 3.02711 -3.08381 0.06391 -3.10796 0.01929 3.06865 -0.07856 -0.05907 3.07691 -1.63589 0.46728 2.54406 1.49089 -2.68913 -0.61234 -1.11362 3.11801 1.02581 3.02060 0.96904 -1.12316 0.92578 -1.12577 3.06521 -3.06745 1.10238 -0.98361 -0.92587 -3.03922 1.15797 1.15432 -0.95903 -3.04503 -3.12934 1.07794 -1.05343 -1.01971 -3.09562 1.05620 1.06831 -1.00760 -3.13897 1.37527 -2.74301 -0.64971 -2.80805 -0.64314 1.45016 -0.70398 1.46093 -2.72895 0.94444 -1.19863 2.95523 3.06405 0.92097 -1.20835 -1.16233 2.97778 0.84845 3.11262 -1.13680 1.07507 1.04023 3.07400 -0.99731 -1.08781 0.94596 -3.12535 -0.00007 0.00008 0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00007 0.00005 0.00007 -0.00004 -0.00001 -0.00001 0.00001 0.00007 -0.00001 -0.00001 0.00008 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00006 0.00000 -0.00001 0.00003 -0.00002 -0.00007 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00005 0.00002 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00014 -0.00006 -0.00003 -0.00004 0.00003 -0.00007 -0.00007 -0.00001 0.00002 -0.00010 0.00003 -0.00005 0.00007 0.00001 0.00005 0.00010 0.00007 0.00008 0.00002 0.00002 -0.00001 0.00005 0.00016 0.00005 0.00006 0.00000 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00006 0.00002 0.00016 0.00002 0.00000 0.00002 0.00000 0.00005 -0.00003 -0.00003 0.00002 -0.00004 0.00011 0.00001 0.00001 -0.00001 -0.00009 0.00000 0.00006 0.00005 -0.00004 -0.00006 -0.00001 0.00000 -0.00004 0.00001 0.00022 -0.00007 -0.00013 -0.00001 -0.00002 0.00005 0.00007 -0.00006 -0.00003 0.00006 -0.00010 0.00003 0.00003 0.00003 -0.00005 0.00004 -0.00004 -0.00004 0.00013 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0.00007 -0.00008 0.00001 -0.00006 -0.00005 0.00005 0.00005 0.00008 -0.00006 -0.00004 -0.00006 0.00001 0.00018 -0.00003 -0.00006 0.00016 -0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00003 0.00010 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00006 -0.00006 -0.00001 0.00009 -0.00011 -0.00021 0.00008 0.00013 0.00009 -0.00002 -0.00008 0.00010 0.00000 -0.00002 0.00003 0.00004 -0.00021 0.00012 0.00004 -0.00010 0.00011 0.00005 -0.00005 0.00000 0.00001 -0.00008 0.00008 -0.00003 0.00004 0.00005 -0.00005 -0.00003 0.00003 0.00003 0.00004 -0.00011 -0.00003 0.00004 0.00003 0.00007 -0.00006 -0.00009 -0.00004 0.00000 0.00012 0.00014 0.00007 -0.00020 -0.00004 0.00005 0.00002 0.00004 0.00003 -0.00010 -0.00004 -0.00001 0.00007 -0.00005 0.00002 0.00001 0.00009 0.00008 0.00009 -0.00008 -0.00009 -0.00005 -0.00016 -0.00016 -0.00009 0.00006 0.00005 0.00006 0.00100 0.00094 0.00102 0.00010 0.00016 0.00020 0.00010 0.00005 0.00013 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0.00004 0.00022 -0.00004 -0.00001 0.00011 -0.00011 -0.00016 0.00005 0.00010 0.00011 -0.00007 0.00004 0.00011 0.00001 -0.00003 -0.00006 0.00004 -0.00015 0.00017 0.00000 -0.00016 0.00011 0.00005 -0.00009 0.00002 0.00023 -0.00016 -0.00004 -0.00005 0.00001 0.00009 0.00002 -0.00008 0.00000 0.00009 -0.00006 -0.00008 0.00000 0.00007 -0.00002 0.00012 -0.00010 -0.00013 0.00009 -0.00017 0.00017 0.00017 0.00008 -0.00025 -0.00001 0.00009 0.00009 0.00000 -0.00001 -0.00015 -0.00003 -0.00003 0.00004 0.00003 0.00009 -0.00011 0.00014 0.00017 0.00016 -0.00012 -0.00012 -0.00018 -0.00007 0.00018 0.00008 -0.00003 -0.00004 0.00005 0.00139 0.00132 0.00145 -0.00018 -0.00020 -0.00018 0.00017 0.00013 0.00020 -0.00313 -0.00327 -0.00335 0.00034 0.00033 0.00035 0.00021 0.00020 0.00022 0.00045 0.00032 0.00056 0.00042 -0.00011 -0.00024 -0.00001 0.00011 0.00012 0.00024 0.00027 0.00027 0.00015 0.00013 0.00013 0.00001 -0.00019 -0.00003 -0.00006 -0.00019 -0.00003 -0.00007 -0.00011 0.00005 0.00002 -0.00005 -0.00005 -0.00012 -0.00010 -0.00011 -0.00018 -0.00017 -0.00018 -0.00025 0.00022 0.00015 0.00017 0.00018 0.00011 0.00013 0.00004 -0.00002 0.00000 0.00116 0.00119 0.00135 0.00130 0.00132 0.00149 0.00122 0.00124 0.00141 0.00014 0.00006 -0.00001 0.00013 0.00006 -0.00001 0.00010 0.00002 -0.00005 -0.00013 0.00010 -0.00034 -0.00009 0.00013 -0.00031 -0.00003 0.00019 -0.00025 3.55727 2.79997 2.77305 2.76862 1.87330 2.74266 2.78615 2.77743 1.87187 2.37966 2.40922 2.79228 2.59854 1.94091 2.65183 2.75943 2.79838 2.93069 2.92438 2.08639 2.92054 2.10630 2.89704 2.09734 2.90360 2.08520 2.09215 2.09439 2.09229 2.08310 2.07937 2.09536 2.08912 2.90654 2.08473 2.07996 2.07655 2.07757 1.96729 1.89761 1.97106 1.89594 2.13983 2.09186 2.03766 2.03679 2.15020 2.09611 2.00873 1.92601 1.93876 1.86819 1.92547 1.88988 1.91403 1.94884 1.85414 1.93135 1.91570 1.90304 1.91015 1.90761 1.86580 1.91293 1.97343 1.87769 1.92614 1.93252 1.92035 1.92314 1.90977 1.88460 1.89267 1.95669 1.94323 1.80251 1.86683 1.93807 1.95840 1.96322 1.94315 1.82956 1.90381 1.90796 1.91460 2.21374 2.08130 1.98813 1.84476 1.92996 1.93690 1.91551 1.92948 1.90669 1.93632 1.87286 1.88426 1.92437 1.91864 1.92661 1.88957 1.85160 1.84962 1.95225 1.96305 1.95013 1.06156 -3.08002 -0.99229 1.06299 -1.02768 -3.13263 0.82334 2.91144 -1.29994 1.09481 -3.05362 -0.91151 -3.10934 1.10188 -1.01695 1.28150 -0.86148 -2.93033 2.13959 -2.00238 0.08669 -1.18584 0.95537 3.04445 -0.12015 3.02743 -3.08325 0.06433 -3.10807 0.01905 3.06864 -0.07845 -0.05895 3.07715 -1.63562 0.46755 2.54421 1.49103 -2.68899 -0.61233 -1.11380 3.11799 1.02575 3.02040 0.96901 -1.12323 0.92567 -1.12572 3.06523 -3.06750 1.10233 -0.98374 -0.92597 -3.03933 1.15779 1.15415 -0.95921 -3.04527 -3.12912 1.07809 -1.05326 -1.01953 -3.09550 1.05633 1.06836 -1.00762 -3.13897 1.37643 -2.74182 -0.64835 -2.80676 -0.64182 1.45165 -0.70276 1.46218 -2.72754 0.94458 -1.19857 2.95522 3.06418 0.92103 -1.20836 -1.16223 2.97780 0.84841 3.11250 -1.13670 1.07473 1.04014 3.07413 -0.99762 -1.08784 0.94615 -3.12560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000020 0.003640 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.300549e-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 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 14 15 16 16 18 18 18 19 19 19 20 20 20 13 15 12 30 15 18 16 31 17 10 11 17 27 10 17 19 12 14 21 13 22 16 23 15 24 25 26 28 29 32 33 34 20 35 36 37 38 1.8826 1.4817 1.4674 1.4652 0.9913 1.4514 1.4744 1.4697 0.9905 1.2593 1.2749 1.4777 1.3751 1.0271 1.4032 1.4602 1.4808 1.5507 1.5475 1.1041 1.5455 1.1146 1.5329 1.1098 1.5365 1.1034 1.1071 1.1083 1.1072 1.1023 1.1004 1.1088 1.1055 1.5381 1.1032 1.1007 1.0988 1.0994 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 12 15 16 11 11 17 10 10 17 7 8 8 8 12 12 14 3 3 3 11 11 13 2 2 2 12 12 16 11 11 11 15 15 24 2 2 2 4 4 14 5 5 5 13 13 28 6 6 8 4 4 4 32 32 33 9 9 9 20 20 35 1 1 1 19 19 37 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 30 18 31 17 27 27 17 19 19 9 12 14 21 14 21 21 11 13 22 13 22 22 12 16 23 16 23 23 15 24 25 24 25 25 4 14 26 14 26 26 13 28 29 28 29 29 8 9 9 32 33 34 33 34 34 20 35 36 35 36 36 19 37 38 37 38 38 112.7135 108.7227 112.9206 108.6319 122.6039 119.8487 116.7557 116.7084 123.1942 120.0923 115.0857 110.3559 111.0807 107.0331 110.3205 108.2843 109.6688 111.6583 106.2428 110.6487 109.7613 109.0452 109.4376 109.2956 106.9077 109.6016 113.0561 107.593 110.3621 110.7279 110.027 110.1824 109.4205 107.9845 108.4416 112.1047 111.3422 103.2807 106.9614 111.0396 112.2091 112.4777 111.3401 104.8332 109.0749 109.3278 109.6885 126.8285 119.2447 113.926 105.6974 110.5736 110.971 109.7506 110.5515 109.2539 110.9444 107.3087 107.9576 110.2564 109.925 110.3927 108.2564 106.0794 105.9663 111.8624 112.4814 111.7448 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 13 13 13 30 30 30 18 18 18 15 15 15 31 31 31 17 17 17 27 27 27 11 11 27 27 17 19 10 10 19 19 10 10 10 17 17 17 8 8 8 14 14 14 21 21 21 8 8 8 12 12 12 21 21 21 3 3 3 11 11 11 22 22 22 2 2 2 12 12 12 23 23 23 11 11 11 24 24 24 25 25 25 9 9 9 35 35 35 36 36 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 13 13 13 15 15 15 12 12 12 15 15 15 18 18 18 16 16 16 11 11 11 11 11 11 17 17 17 17 10 10 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 12 16 23 4 14 26 11 13 22 2 14 26 32 33 34 13 28 29 12 14 21 12 14 21 6 9 6 9 7 7 6 8 6 8 20 35 36 20 35 36 3 13 22 3 13 22 3 13 22 15 24 25 15 24 25 15 24 25 2 16 23 2 16 23 2 16 23 5 28 29 5 28 29 5 28 29 2 4 26 2 4 26 2 4 26 1 37 38 1 37 38 1 37 60.8269 -176.4821 -56.859 60.9062 -58.8792 -179.4894 47.0941 166.7375 -74.5642 62.7382 -174.9484 -52.2156 -178.1616 63.1256 -58.2784 73.6041 -49.172 -167.7035 122.5698 -114.7471 4.9471 -67.9559 54.7271 174.4213 -6.91 173.4408 -176.6892 3.6616 -178.073 1.105 175.8206 -4.5011 -3.3844 176.2939 -93.7293 26.7732 145.7641 85.422 -154.0755 -35.0845 -63.8055 178.6491 58.7747 173.0674 55.522 -64.3523 53.0434 -64.502 175.6237 -175.7517 63.1619 -56.3569 -53.0482 -174.1346 66.3467 66.1378 -54.9485 -174.4673 -179.2977 61.7614 -60.3573 -58.4248 -177.3658 60.5156 61.2099 -57.731 -179.8497 78.7969 -157.1628 -37.2254 -160.8895 -36.8493 83.0881 -40.335 83.7053 -156.3573 54.1126 -68.6766 169.322 175.5571 52.7679 -69.2335 -66.5966 170.6142 48.6128 178.34 -65.1337 61.5971 59.601 176.1272 -57.1419 -62.3268 54.1995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.57649999999984 AuxInfo=1/0/N:18,20,19,14,16,11,13,15,12,17,1,8,10,9,5,3,6,7,4,2/CRV:10.3,13.2,17.1,18.1/rA:38ClOOOOO1O1NNN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s3s11;s2s12;s11;s2s4s14;s5s13;s6s8s9;s4;s9;s1s19;s11;s12;s13;s14;s14;s15;s8;s16;s16;s3;s5;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.946309 0.000000 8.756944 3.670362 0.000000 9.085288 2.374353 4.499738 0.000000 12.205772 2.735402 4.230651 4.402169 0.000000 4.823837 5.497301 4.436313 4.566782 7.565348 0.000000 4.618642 7.959784 6.076293 8.242279 9.761197 4.601499 0.000000 6.181268 4.183723 2.930797 4.344151 6.152247 2.299043 3.979041 0.000000 4.057623 6.508531 4.858796 6.305501 8.492263 2.317541 2.286112 2.363639 0.000000 4.911458 6.741665 4.951581 7.037978 8.572294 3.657706 1.235684 2.750082 1.491222 0.000000 7.296432 2.883389 2.418265 3.018260 4.910716 2.816973 5.420136 1.445163 3.719960 4.187664 0.000000 8.602835 2.442759 1.425248 3.546600 3.757555 4.205893 6.069606 2.455327 4.756146 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235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22406 0.97374 1.01206 1.08418 0.92007 1.78774 1.80020 1.80054 0.22834 0.22755 0.22749 0.73501 0.89091 0.89544 0.62916 0.90206 0.90575 1.13230 0.85938 0.94024 0.90598 1.23212 1.05815 1.16170 0.38314 0.21335 0.32425 1.13227 0.85951 0.94079 0.91099 1.09679 1.23914 1.13471 0.29963 0.43052 0.37385 1.13229 0.85943 0.93963 0.89830 1.07568 1.21137 1.16450 0.27462 0.36659 0.32942 1.13228 0.85952 0.94592 0.88902 1.09095 1.24174 1.13557 0.34566 0.41953 0.33186 1.13248 0.85921 0.97313 0.84757 1.29894 1.04315 1.05702 0.42737 0.25842 0.33294 1.13269 0.85887 0.99356 0.91883 1.05076 1.18813 1.07442 0.21106 0.37781 0.37033 1.15909 0.83117 0.81796 0.72117 0.95525 1.06109 1.12019 0.12645 0.28218 0.36692 1.15943 0.83069 0.84460 0.73679 0.97590 0.97349 1.06192 0.12052 0.17210 0.32406 1.16059 0.82949 0.97094 0.86121 1.03929 0.81714 0.80075 0.08566 0.15625 0.20967 1.17426 0.81405 0.72968 0.55941 0.77773 0.89529 0.95806 -0.01254 0.03416 0.19227 1.17435 0.81396 0.73888 0.56928 0.91396 0.86183 0.80848 0.12349 0.13507 0.04741 1.17434 0.81393 0.74569 0.52291 0.89920 0.85742 0.83404 0.08258 0.06736 0.06001 1.17422 0.81410 0.72664 0.62175 0.88418 0.91880 0.89664 0.09146 0.17463 0.14721 1.17448 0.81395 0.76144 0.51290 0.87512 0.78687 0.85276 0.07060 0.09263 0.11012 1.17431 0.81414 0.74381 0.60659 0.74296 0.89566 0.99008 0.05408 0.10608 0.27595 1.17439 0.81440 0.79505 0.09456 0.85940 0.85374 0.81931 0.07713 0.07963 0.12723 1.17427 0.81428 0.74982 0.65156 0.74869 0.94886 0.97344 0.06545 0.18266 0.20299 1.17422 0.81426 0.73379 0.61025 0.82078 0.92894 0.92602 0.08190 0.11964 0.14561 1.17430 0.81417 0.73214 0.75280 0.80692 0.92713 0.92386 0.10895 0.20408 0.17003 0.50964 0.17241 0.52210 0.27329 0.51827 0.25101 0.51157 0.23958 0.51412 0.27816 0.52373 0.24737 0.49339 0.18429 0.51860 0.24814 0.51841 0.26154 0.49511 0.15517 0.50074 0.16868 0.51749 0.24796 0.51854 0.27121 0.51869 0.25414 0.50735 0.22104 0.50608 0.21325 0.51156 0.19775 0.51261 0.21018 -0.2235 -0.4239 0.6789 0.8310 -150.1404 -128.5005 -124.5760 -11.4660 8.2936 5.5866 -15.7348 5.9051 9.8296 -11.4660 8.2936 5.5866 -149.2260 -37.7423 10.6557 -79.6481 32.7634 -66.6630 -38.6185 -10.1085 8.4171 18.3540 -11562.6097 -1716.5395 -460.7832 -675.0322 334.9308 -268.8956 17.0340 23.6148 -1.9057 -2068.2271 -1702.2818 -357.7274 72.1122 -33.6303 -88.6177 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 0 293.57649999999984 AuxInfo=1/0/N:18,20,19,14,16,11,13,15,12,17,1,8,10,9,5,3,6,7,4,2/CRV:10.3,13.2,17.1,18.1/rA:38ClOOOOO1O1NNN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s3s11;s2s12;s11;s2s4s14;s5s13;s6s8s9;s4;s9;s1s19;s11;s12;s13;s14;s14;s15;s8;s16;s16;s3;s5;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.258308 0.000000 8.398707 3.721018 0.000000 9.252939 2.421329 4.563277 0.000000 12.092375 3.079839 4.106315 4.580863 0.000000 4.786002 5.733810 3.936062 4.896045 7.332019 0.000000 4.805567 7.935132 6.284271 8.050359 9.967692 4.603633 0.000000 6.265674 4.264814 2.982717 4.325408 6.282573 2.356387 3.924922 0.000000 4.136741 6.633776 4.766062 6.361166 8.522737 2.348315 2.260803 2.377323 0.000000 5.017386 6.704061 5.118690 6.814068 8.744520 3.584464 1.274924 2.650361 1.403168 0.000000 7.395550 2.915277 2.495702 2.974717 5.014509 2.938799 5.382550 1.477661 3.777439 4.108701 0.000000 8.559963 2.469272 1.465152 3.556351 3.847987 4.039761 6.134255 2.486446 4.739839 4.899648 1.550730 0.000000 9.787304 1.481658 2.408743 2.928267 2.496556 5.093063 7.619133 3.841590 6.147963 6.369165 2.532593 1.545517 0.000000 8.083575 2.480958 3.846382 2.401775 5.308505 4.019269 5.936839 2.494648 4.633818 4.730150 1.547518 2.542896 2.940653 0.000000 9.411643 1.467412 4.248775 1.451421 4.373098 5.107362 7.455574 3.846676 6.075483 6.235056 2.537452 2.929745 2.455123 1.536474 0.000000 11.037826 2.422059 2.936360 4.285696 1.469728 6.370591 8.597976 5.051600 7.287646 7.399803 3.919417 2.567929 1.532947 4.351776 3.763916 0.000000 4.982897 5.417036 3.679792 5.010652 7.252322 1.259273 3.578441 1.375086 1.460196 2.437788 2.502807 3.588259 4.877263 3.539642 4.856979 6.110514 0.000000 10.608599 2.940479 5.551916 1.474435 4.419395 6.248187 9.516604 5.757555 7.821254 8.276607 4.352154 4.629559 3.579294 3.755029 2.438743 4.590261 6.448634 0.000000 2.779206 7.950083 5.846778 7.424796 9.699180 2.824657 2.755820 3.749018 1.480836 2.537109 5.043087 6.023007 7.385448 5.935535 7.330786 8.527559 2.548213 8.857320 0.000000 1.882605 8.503308 6.923017 7.619902 10.519903 3.368931 3.471959 4.509038 2.487327 3.390422 5.666394 6.893843 8.133291 6.266439 7.645967 9.420245 3.317026 9.027468 1.538054 0.000000 7.157035 3.330752 2.679536 2.689115 5.091374 2.465375 5.902680 2.087637 3.987059 4.647402 1.104069 2.167491 2.785049 2.182642 2.828990 4.219744 2.545871 4.031942 5.023882 5.552449 0.000000 8.926194 2.726447 2.130880 4.278616 4.227440 4.711897 5.894999 2.722729 4.896666 4.734717 2.185182 1.114567 2.185718 2.811394 3.318400 2.800956 3.994541 5.324367 6.282571 7.205937 3.085893 0.000000 9.611819 2.128456 2.621745 2.563250 2.632143 4.833985 8.002221 4.110166 6.283834 6.734001 2.741272 2.158058 1.109823 3.276979 2.690198 2.183020 4.899433 3.106967 7.380257 8.053482 2.531710 3.085224 0.000000 7.529864 3.424640 4.661654 2.583791 6.249757 3.843847 5.843803 2.778747 4.497279 4.704995 2.186765 3.501410 3.916756 1.103432 2.169274 5.383612 3.484308 3.960708 5.666098 5.731861 2.488756 3.834198 4.050293 0.000000 8.433624 2.766411 4.218376 3.349439 5.660088 4.684107 5.670753 2.729405 4.778962 4.543231 2.191503 2.841312 3.382079 1.107108 2.153338 4.572092 3.940767 4.563965 6.181686 6.566085 3.099400 2.656320 3.996485 1.793360 0.000000 10.108639 2.031945 5.273489 2.118947 4.941916 6.036476 8.020923 4.680535 6.832786 6.859114 3.511679 3.892178 3.353030 2.208251 1.108288 4.452755 5.718022 2.658269 8.109497 8.312716 3.878096 4.072215 3.672995 2.602226 2.451571 0.000000 6.528306 4.563415 3.492369 4.966817 6.696254 3.228445 3.380166 1.027079 2.466296 2.154354 2.179243 2.885710 4.293758 2.805770 4.226877 5.364291 2.053623 6.379406 3.944852 4.736813 3.020989 2.705757 4.773556 3.142059 2.617624 4.906992 0.000000 10.839068 3.353745 2.462428 5.043012 2.137825 6.265095 8.386233 5.046267 7.099920 7.234594 4.135856 2.643099 2.164516 4.892036 4.578012 1.107186 6.003520 5.481232 8.272099 9.305776 4.412159 2.853834 2.672356 5.916082 5.097632 5.368904 5.353050 0.000000 11.557174 2.483173 3.620987 4.739876 2.050551 7.006798 8.719236 5.382748 7.650540 7.565922 4.335138 3.002263 2.164169 4.511568 3.922719 1.102331 6.578754 5.023573 8.980033 9.867111 4.850652 2.831610 3.060061 5.591410 4.479189 4.394046 5.502683 1.806481 0.000000 7.582321 4.452674 0.991285 5.087545 5.096570 3.382248 5.463793 2.546306 3.957907 4.350522 2.581749 2.015368 3.271697 4.061023 4.769835 3.892698 3.028613 6.219960 4.981570 6.156258 2.787231 2.486881 3.460566 4.744240 4.378946 5.789544 3.030673 3.378731 4.486096 0.000000 11.908810 3.632877 4.030561 4.696314 0.990513 7.141700 10.127156 6.398029 8.529443 8.896850 5.146009 4.050730 2.786482 5.629559 4.756357 2.017778 7.215947 4.520156 9.600946 10.430341 5.028416 4.625207 2.554784 6.499973 6.125850 5.448065 6.931409 2.339005 2.872132 5.006846 0.000000 10.557733 3.898378 5.977626 2.064615 4.986313 6.303179 9.960177 6.219646 8.111852 8.728149 4.870669 5.251003 4.267262 4.465283 3.347161 5.277696 6.709465 1.100351 9.005520 9.100073 4.315031 6.076507 3.552322 4.514128 5.391086 3.663517 6.955016 6.065487 5.857615 6.603169 4.881429 0.000000 11.147900 3.385929 6.431304 2.133625 5.133321 6.983676 9.950130 6.348646 8.394792 8.745517 5.002930 5.360130 4.349062 4.093811 2.740761 5.306126 7.094506 1.108786 9.465419 9.526578 4.820933 5.907813 4.066976 4.184044 4.750180 2.491391 6.864148 6.279060 5.552173 7.075770 5.371951 1.806863 0.000000 11.249351 2.609598 5.305584 2.136067 3.444905 6.693649 9.887108 6.033309 8.226951 8.625512 4.563659 4.460992 3.143951 4.133799 2.707849 3.842074 6.836106 1.105489 9.322879 9.651358 4.334404 5.113155 2.726193 4.591194 4.834835 2.980264 6.616936 4.783779 4.274424 6.099150 3.591983 1.812989 1.805521 0.000000 2.948524 8.694437 6.422208 8.370788 10.387278 3.838141 2.370993 4.434190 2.093308 2.630976 5.824737 6.663556 8.105312 6.723851 8.161399 9.147469 3.399486 9.816705 1.103176 2.181171 5.926803 6.786205 8.191341 6.523184 6.834704 8.917693 4.426487 8.815085 9.537322 5.494627 10.319184 10.016811 10.415639 10.235162 0.000000 2.968721 7.988415 5.573430 7.381105 9.451982 2.513153 3.716710 3.960172 2.099848 3.347776 5.088561 5.969629 7.263634 6.168161 7.443343 8.362586 2.653646 8.755872 1.100659 2.175061 4.878493 6.379025 7.129815 5.960505 6.559896 8.318080 4.369326 8.035452 8.932161 4.709420 9.246112 8.806121 9.463789 9.179122 1.809598 0.000000 2.428496 8.034331 6.718364 6.891139 10.076181 2.903332 4.245558 4.347087 2.810694 3.881708 5.280460 6.617830 7.713702 5.804711 7.078980 9.078704 3.147240 8.248430 2.198129 1.098845 5.008859 7.061050 7.523933 5.169055 6.255767 7.744582 4.760893 9.049106 9.582745 6.057937 9.952049 8.240239 8.741817 8.936118 3.105210 2.503880 0.000000 2.427236 8.710781 7.430795 7.915265 10.943836 4.097482 3.117119 4.761463 2.792332 3.261167 5.970990 7.233266 8.492867 6.359600 7.799957 9.791346 3.782701 9.340855 2.206219 1.099381 6.016855 7.411644 8.521259 5.771851 6.507749 8.350224 4.788018 9.737854 10.130733 6.682723 10.945281 9.500139 9.733809 9.994138 2.537637 3.106458 1.819670 0.000000 0.5898982 0.1117406 0.1054919 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= 227 227 227 227 227 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 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= 12880 NPrTT= 64734 LenC2= 10719 LenP2D= 33653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.90D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1465.67380112991 -1465.60784161923 0.065959510681 -1465.63133629486 -0.023494675629 -1463.48864567228 2.142690622585 -1463.71566212203 -0.227016449756 -1466.03868014985 -2.323018027815 -1466.04674489942 -0.008064749567 -1466.10568704302 -0.058942143607 -1466.10867161368 -0.002984570658 -1466.11238842666 -0.003716812981 -1466.11255039476 -0.000161968102 -1466.11256017376 -0.000009778994 -1466.11284466324 -0.000284489481 -1466.11284475981 -0.000000096572 -1466.11284498005 -0.000000220240 -1466.11284514888 -0.000000168829 -1466.11284523072 -0.000000081839 -1466.11284523938 -0.000000008658 -1466.11284524089 -0.000000001511 -1466.11284524101 -0.000000000121 -1466.11284524104 -0.000000000034 -1466.11284524 21 1.461709623524e+03 -7.043292598612e+03 2.318841796790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79140967e-02 -1.66786845e-01 2.67110573e-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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030214840 0.012387347 -0.013858532 -0.015086633 -0.000138683 0.022925068 -0.015309288 -0.011042740 -0.022855793 0.024312036 -0.002921100 -0.015051359 -0.033252691 0.001825784 0.013395682 0.005948786 0.032766536 -0.022431863 0.026052091 -0.009871379 0.004560514 0.018525420 -0.010873086 -0.004517570 0.026139184 -0.024862686 0.015028422 -0.035780340 0.021991813 -0.011741807 -0.008070040 0.014380338 0.000345211 0.005697853 0.010680200 0.003549632 0.006898558 -0.021641743 -0.011642697 0.001580001 0.005829779 -0.001614934 0.020334085 0.006386327 0.015639839 0.012275609 -0.003323320 0.002063108 -0.034202028 -0.025554035 0.020407601 -0.017389552 0.013053210 -0.010323611 -0.000154115 0.005684821 -0.018998415 -0.024179823 -0.007275512 0.022936095 -0.002094692 0.002117712 -0.003745464 -0.001839926 -0.001644378 0.014894398 0.004688500 0.003945500 -0.010224930 0.001716357 0.004381988 -0.001321170 -0.002221620 -0.001497354 0.005803803 -0.009495759 -0.001143472 0.009034335 0.007449872 -0.006552475 0.006252596 0.011440043 -0.006111925 -0.005947879 -0.000127707 -0.000904932 0.005776566 0.015378868 -0.006280769 -0.004764459 -0.006463292 0.008649703 -0.013302899 0.002728877 0.003942190 -0.004388133 -0.006229255 0.002639034 0.008423577 -0.007694122 -0.005838561 0.002161435 0.002860811 -0.006139474 0.004572156 -0.002867031 0.003203222 -0.003061313 -0.003657183 0.003014892 -0.001672965 0.001873304 -0.003262770 0.003695753 0.035780340 0.013142329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1466.14291085568 -1466.14295734239 -0.000046486710 -1466.14295478231 0.000002560082 -1466.14295828664 -0.000003504335 -1466.14295866017 -0.000000373529 -1466.14295873838 -0.000000078208 -1466.14295875689 -0.000000018514 -1466.14295875823 -0.000000001332 -1466.14295875825 -0.000000000027 -1466.14295875834 -0.000000000087 -1466.14295876 10 1.460468776929e+03 -6.993634167503e+03 2.294909995585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700369 -18.826575 -18.781104 -18.780123 -18.779125 -18.778241 -18.760105 -14.155419 -14.109419 -14.062387 -10.070691 -10.010217 -9.974568 -9.974203 -9.972477 -9.968948 -9.961505 -9.944671 -9.942052 -9.925666 -9.178966 -7.004945 -6.991086 -6.990700 -1.089822 -1.006260 -0.981769 -0.952164 -0.929436 -0.918460 -0.913627 -0.881375 -0.790186 -0.749108 -0.722030 -0.720398 -0.668103 -0.645334 -0.624524 -0.611516 -0.586626 -0.571733 -0.566524 -0.524489 -0.513646 -0.492644 -0.483788 -0.473141 -0.465699 -0.463210 -0.452783 -0.445312 -0.438286 -0.422331 -0.413572 -0.401842 -0.397869 -0.393398 -0.389961 -0.388277 -0.383940 -0.381599 -0.366444 -0.360686 -0.356951 -0.355079 -0.349258 -0.334931 -0.315768 -0.304776 -0.283948 -0.282196 -0.266409 -0.265744 -0.263671 -0.261840 -0.258339 -0.239600 -0.235176 -0.230374 -0.228371 -0.218839 -0.145551 -0.045240 -0.030384 0.014553 0.036032 0.040566 0.046841 0.058586 0.066490 0.073268 0.077328 0.080154 0.088439 0.091437 0.101754 0.110409 0.113417 0.122205 0.122730 0.126504 0.131120 0.139303 0.145393 0.151610 0.158025 0.162979 0.168289 0.170875 0.175831 0.176312 0.188809 0.194139 0.196164 0.202011 0.205904 0.222455 0.226302 0.230467 0.242591 0.244162 0.252073 0.255946 0.267174 0.270793 0.289902 0.298157 0.305079 0.312887 0.325048 0.331204 0.339168 0.344204 0.348270 0.360458 0.363465 0.367795 0.375120 0.391281 0.395576 0.407916 0.419670 0.427997 0.432068 0.432836 0.450238 0.454893 0.472371 0.482790 0.493534 0.510602 0.539531 0.544545 0.562029 0.573830 0.596178 0.610227 0.621765 0.631046 0.646254 0.655937 0.682252 0.692726 0.706324 0.715039 0.729999 0.730888 0.749609 0.760798 0.784084 0.786133 0.794191 0.808583 0.833059 0.837636 0.856490 0.860980 0.869589 0.878060 0.881615 0.898541 0.904180 0.916758 0.931892 0.946005 0.969263 0.985866 0.996589 1.001958 1.016480 1.027414 1.043711 1.055968 1.065023 1.069581 1.076961 1.083313 1.096146 1.109087 1.126593 1.139281 1.149150 1.179009 1.205867 1.222338 1.233067 1.260932 1.279236 1.293130 1.379687 1.423624 1.455026 1.527971 1.641815 1.652409 1.662919 1.706660 1.727814 1.829705 5.894339 5.895433 5.910049 8.651723 22.343419 22.417582 22.459788 22.497457 22.541954 22.552587 22.572647 22.609955 22.642924 22.652330 31.276141 31.426332 31.478460 41.464445 41.482980 41.506490 41.512904 41.520488 41.563875 217.526287 137.017136 29.116559 29.117694 29.117946 29.116650 29.117354 29.118959 22.048866 22.043977 22.044898 15.958784 15.960692 15.958646 15.957984 15.957453 15.957884 15.957371 15.958363 15.958365 15.955316 21.398413 20.479557 20.497548 20.498105 2.473752 2.415082 2.322308 2.491994 2.542824 2.674802 2.381161 2.050458 2.230247 1.715138 1.715869 2.240955 1.969622 1.935421 1.615687 1.843795 1.667454 1.643996 1.465659 1.547826 1.599008 1.790865 1.716352 1.602840 1.547415 1.575461 1.441633 1.279060 1.391853 1.448568 1.621609 1.589817 1.688058 1.829653 1.280036 1.566365 1.451412 1.959488 1.978862 1.552854 1.313676 1.562424 1.617628 1.307855 1.911839 2.132643 2.152786 2.165543 2.191619 2.275465 2.321828 2.384381 2.077070 2.223659 2.259270 2.328819 2.551419 2.286686 2.523060 2.478273 2.451581 1.849594 1.525291 1.711991 1.862326 2.150996 2.137976 1.909831 1.561680 1.810758 1.722837 1.745196 1.487288 1.575731 1.696194 1.578540 1.791954 1.513810 1.665045 1.477937 1.629032 1.573784 1.522283 1.468304 1.509135 1.588600 1.560638 1.553789 1.503994 1.722100 2.108605 1.798680 1.795910 1.697028 2.015095 1.686659 1.830366 1.613740 1.709448 1.859245 1.380557 1.568396 2.394007 1.828892 2.048877 1.698714 1.890335 2.092958 1.767000 1.734249 2.151739 2.416231 2.217633 1.913454 2.128080 1.906820 1.929370 2.534786 2.294038 2.062535 2.049969 2.210277 2.237514 2.152094 2.345318 2.200589 2.597105 2.279495 2.257076 2.113666 2.273834 2.261298 2.439395 2.552478 2.640765 2.396357 2.661730 2.485274 2.435264 2.754425 2.693201 2.671486 2.548697 2.754241 2.725741 2.740625 2.634684 2.748364 2.756609 2.681331 2.872116 3.158120 2.683015 2.817964 2.997811 2.830390 2.962290 2.805974 2.947676 2.779988 2.952380 2.901621 2.931749 2.720599 2.798941 2.897551 2.763408 2.880990 2.789284 2.842546 2.728403 2.854396 2.757163 2.714977 2.686994 2.803301 2.729748 2.856184 2.728562 3.175432 2.881645 3.254899 2.991867 3.205320 3.145046 3.009509 3.573272 3.568861 3.278544 3.462455 5.132345 4.957491 4.977094 4.988207 4.958716 5.243509 16.519117 16.530944 16.558925 34.764715 57.397153 57.410738 57.409067 57.400374 57.403275 57.404245 57.380944 57.396259 57.372776 57.389954 80.083268 80.067085 80.074127 105.844836 105.851482 105.846720 105.845356 105.845228 105.846115 561.716302 1.460468776929D+03 PT5604.700S 2017-05-31T06:58:09.000+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 O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.011867 -0.210606 -0.418183 -0.251837 -0.392057 -0.230226 -0.176455 -0.441470 -0.199498 0.068995 -0.122383 -0.186710 -0.057475 -0.449616 -0.050860 -0.403657 0.305146 -0.512027 -0.355416 -0.614372 0.317949 0.204614 0.230722 0.248849 0.207722 0.228906 0.322317 0.233255 0.220045 0.349726 0.330577 0.234550 0.210251 0.227171 0.271612 0.280674 0.290690 0.277208 0.00000 -18.77824 -18.76010 -14.15542 -14.10942 -14.06239 -10.07069 -10.01022 -9.97457 -9.97420 -9.97248 -9.96895 -9.96151 -9.94467 -9.94205 -9.92567 -9.17897 -7.00494 -6.99109 -6.99070 -1.08982 -1.00626 -0.98177 -0.95216 -0.92944 -0.91846 -0.91363 -0.88137 -0.79019 -0.74911 -0.72203 -0.72040 -0.66810 -0.64533 -0.62452 -0.61152 -0.58663 -0.57173 -0.56652 -0.52449 -0.51365 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22403 0.97405 1.01221 1.08456 0.92649 1.78774 1.80237 1.79716 0.22884 0.22772 0.22808 0.72867 0.91432 0.84876 0.67764 0.97553 0.85577 1.13243 0.85928 0.94876 0.91296 1.20394 1.09065 1.10999 0.39947 0.27527 0.31040 1.13234 0.85946 0.94318 0.92452 1.06103 1.27814 1.10221 0.28695 0.48003 0.37931 1.13240 0.85936 0.94383 0.91530 1.08124 1.15576 1.17466 0.32435 0.33662 0.36069 1.13238 0.85946 0.94947 0.90638 1.09380 1.30417 1.03286 0.39942 0.50367 0.24627 1.13253 0.85917 0.97599 0.85564 1.29716 1.04470 1.03607 0.43352 0.32917 0.27602 1.13274 0.85885 0.99297 0.93054 1.03110 1.05213 1.20856 0.24336 0.36506 0.41207 1.15913 0.83115 0.81952 0.73034 0.95846 1.11103 1.05127 0.13447 0.37474 0.24978 1.15945 0.83070 0.84695 0.73105 0.97485 1.05663 0.97371 0.16927 0.31011 0.13255 1.16043 0.82967 0.95532 0.84673 1.05253 0.79344 0.85550 0.11098 0.19595 0.16005 1.17433 0.81405 0.72903 0.58743 0.75825 0.89627 0.94607 -0.00682 0.07537 0.16373 1.17444 0.81401 0.74057 0.56185 0.89217 0.86492 0.78938 0.07647 0.13310 0.05792 1.17444 0.81392 0.74645 0.53907 0.87692 0.87796 0.79770 0.03202 0.07289 0.07060 1.17426 0.81414 0.72610 0.63502 0.87720 0.91931 0.88455 0.08674 0.18889 0.13650 1.17459 0.81396 0.76261 0.53065 0.87628 0.74572 0.85165 0.08645 0.06994 0.12154 1.17437 0.81417 0.74028 0.64583 0.77086 0.89071 0.93594 0.07595 0.13256 0.23125 1.17447 0.81438 0.79672 0.12020 0.84052 0.81215 0.84621 0.07461 0.12400 0.08847 1.17436 0.81430 0.74853 0.67387 0.75186 0.92105 0.95752 0.08671 0.17612 0.20141 1.17430 0.81426 0.73744 0.61790 0.81640 0.91056 0.92052 0.08611 0.08580 0.17081 1.17445 0.81415 0.73578 0.76420 0.77482 0.91304 0.90150 0.13198 0.15160 0.20835 0.50540 0.18719 0.51324 0.29081 0.51035 0.25350 0.50847 0.25426 0.51037 0.28259 0.51718 0.26082 0.48046 0.18327 0.51060 0.25527 0.51262 0.25644 0.48402 0.16392 0.49074 0.17431 0.51373 0.25354 0.51250 0.27903 0.50953 0.23924 0.50338 0.22552 0.50444 0.22001 0.50813 0.19525 0.50915 0.21345 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 O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.037796 -0.243142 -0.447165 -0.284203 -0.427898 -0.239961 -0.227382 -0.419888 -0.185261 0.039397 -0.137713 -0.104836 -0.001962 -0.442712 -0.033397 -0.411921 0.308273 -0.505743 -0.334109 -0.569858 0.307407 0.195955 0.236154 0.237274 0.207040 0.222000 0.336272 0.234127 0.230936 0.352054 0.334947 0.232731 0.208476 0.251235 0.271096 0.275549 0.296624 0.277401 0.00000 -3.12875989e-01 2.10229212e-01 5.19517870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7953 0.5343 1.3205 1.6314 -158.3015 -124.5438 -125.9847 -10.4653 3.0934 7.5789 -22.0249 11.7329 10.2920 -10.4653 3.0934 7.5789 -139.2217 -23.0128 20.9729 -69.4985 37.4262 -14.1744 -80.9857 -4.5506 10.9448 31.1983 -11990.4171 -1491.7910 -818.6307 -594.9778 368.0280 -228.2238 14.9315 222.3402 45.9103 -1947.8132 -1802.9121 -394.3078 137.4843 25.1221 -45.5606 0 -1466.1429588 6.812E-9 3.546E-5 -16.3749464,8.7231123,7.651834,-7.7806694,2.2998533,5.6347202 C01 [X(C10H18Cl1N3O6)] -0.312876 0.2102292 0.5195179 @ -0.000055047 -0.000003999 0.000039867 -0.000061033 -0.000010808 0.000073822 -0.000047783 0.000027932 0.000007778 -0.000019120 -0.000020627 0.000047776 -0.000082572 -0.000031915 0.000000867 0.000011250 0.000057503 -0.000046794 -0.000048647 0.000002882 0.000001008 -0.000010489 -0.000033567 0.000009484 0.000026371 0.000049618 -0.000082389 0.000033043 -0.000035708 0.000062000 0.000063887 0.000079049 0.000023410 -0.000038736 -0.000059334 -0.000061551 0.000059016 -0.000065044 -0.000055442 0.000045380 -0.000026925 -0.000005853 0.000033736 0.000074101 -0.000048116 0.000024046 -0.000038615 0.000018121 -0.000042360 -0.000049253 0.000042747 0.000043320 0.000014767 -0.000040721 -0.000048924 -0.000020457 -0.000002816 0.000119927 0.000042807 -0.000053646 -0.000008850 0.000004568 0.000002221 0.000016095 0.000002192 0.000026325 0.000007958 0.000015145 -0.000015855 -0.000003929 0.000004669 0.000001533 -0.000007754 -0.000004888 0.000009789 -0.000017860 -0.000020900 0.000013202 0.000027255 0.000005277 0.000009541 0.000000922 -0.000003669 -0.000012460 -0.000003196 0.000026559 0.000007928 0.000037668 -0.000010741 -0.000010051 0.000016328 0.000042911 -0.000042213 0.000002788 -0.000003152 0.000005124 -0.000019844 0.000000322 0.000023211 -0.000023181 -0.000011194 0.000016474 0.000008877 -0.000003028 0.000002158 0.000002249 0.000005273 -0.000000348 -0.000021278 0.000001873 0.000013753 -0.000019513 -0.000003625 0.000020114 293.57649999999984 AuxInfo=1/0/N:18,20,19,14,16,11,13,15,12,17,1,8,10,9,5,3,6,7,4,2/CRV:10.3,13.2,17.1,18.1/rA:38ClOOOOO1O1NNN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s3s11;s2s12;s11;s2s4s14;s5s13;s6s8s9;s4;s9;s1s19;s11;s12;s13;s14;s14;s15;s8;s16;s16;s3;s5;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000065855 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H18ClN3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.57649999999984 0 1 AuxInfo=1/0/N:18,20,19,14,16,11,13,15,12,17,1,8,10,9,5,3,6,7,4,2/CRV:10.3,13.2,17.1,18.1/rA:38ClOOOOO1O1NNN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s3s11;s2s12;s11;s2s4s14;s5s13;s6s8s9;s4;s9;s1s19;s11;s12;s13;s14;s14;s15;s8;s16;s16;s3;s5;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19868.inp" -scrdir="/scratch/" chk=000065855-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 000065855 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000149 0.000047 0.087173 0.027773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.698839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.1124125238 244 564 244 82 82 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 0 293.57649999999984 AuxInfo=1/0/N:18,20,19,14,16,11,13,15,12,17,1,8,10,9,5,3,6,7,4,2/CRV:10.3,13.2,17.1,18.1/rA:38ClOOOOO1O1NNN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s3s11;s2s12;s11;s2s4s14;s5s13;s6s8s9;s4;s9;s1s19;s11;s12;s13;s14;s14;s15;s8;s16;s16;s3;s5;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.258308 0.000000 8.398708 3.721019 0.000000 9.252939 2.421329 4.563278 0.000000 12.092375 3.079839 4.106314 4.580863 0.000000 4.786002 5.733811 3.936063 4.896045 7.332019 0.000000 4.805567 7.935132 6.284271 8.050359 9.967692 4.603634 0.000000 6.265674 4.264814 2.982718 4.325408 6.282573 2.356387 3.924922 0.000000 4.136741 6.633775 4.766061 6.361166 8.522736 2.348315 2.260803 2.377322 0.000000 5.017386 6.704061 5.118690 6.814069 8.744521 3.584464 1.274923 2.650361 1.403168 0.000000 7.395551 2.915276 2.495702 2.974717 5.014508 2.938800 5.382550 1.477661 3.777439 4.108701 0.000000 8.559964 2.469273 1.465152 3.556351 3.847987 4.039762 6.134255 2.486446 4.739838 4.899649 1.550729 0.000000 9.787305 1.481658 2.408744 2.928268 2.496555 5.093063 7.619133 3.841590 6.147963 6.369165 2.532593 1.545517 0.000000 8.083575 2.480958 3.846382 2.401776 5.308505 4.019270 5.936839 2.494648 4.633818 4.730151 1.547518 2.542897 2.940653 0.000000 9.411643 1.467412 4.248775 1.451421 4.373098 5.107362 7.455573 3.846676 6.075482 6.235056 2.537451 2.929744 2.455124 1.536474 0.000000 11.037826 2.422059 2.936359 4.285696 1.469729 6.370591 8.597976 5.051600 7.287645 7.399803 3.919416 2.567928 1.532947 4.351776 3.763916 0.000000 4.982897 5.417037 3.679793 5.010653 7.252323 1.259274 3.578441 1.375086 1.460195 2.437788 2.502808 3.588260 4.877264 3.539642 4.856979 6.110514 0.000000 10.608600 2.940479 5.551916 1.474435 4.419394 6.248187 9.516604 5.757555 7.821253 8.276607 4.352153 4.629558 3.579294 3.755029 2.438744 4.590261 6.448635 0.000000 2.779206 7.950083 5.846778 7.424796 9.699179 2.824657 2.755820 3.749018 1.480836 2.537109 5.043088 6.023007 7.385448 5.935535 7.330785 8.527558 2.548213 8.857320 0.000000 1.882605 8.503308 6.923018 7.619902 10.519903 3.368931 3.471959 4.509037 2.487327 3.390422 5.666394 6.893843 8.133291 6.266439 7.645966 9.420245 3.317026 9.027468 1.538054 0.000000 7.157035 3.330752 2.679536 2.689116 5.091374 2.465375 5.902680 2.087636 3.987058 4.647402 1.104069 2.167491 2.785049 2.182642 2.828990 4.219744 2.545871 4.031942 5.023882 5.552448 0.000000 8.926195 2.726447 2.130879 4.278616 4.227440 4.711897 5.894999 2.722729 4.896665 4.734718 2.185181 1.114567 2.185718 2.811394 3.318400 2.800955 3.994541 5.324367 6.282571 7.205937 3.085892 0.000000 9.611818 2.128456 2.621745 2.563250 2.632144 4.833985 8.002220 4.110166 6.283833 6.734001 2.741272 2.158058 1.109824 3.276980 2.690199 2.183020 4.899433 3.106966 7.380257 8.053481 2.531710 3.085224 0.000000 7.529865 3.424639 4.661655 2.583791 6.249757 3.843847 5.843804 2.778747 4.497279 4.704996 2.186765 3.501410 3.916756 1.103432 2.169273 5.383612 3.484309 3.960707 5.666098 5.731861 2.488755 3.834199 4.050293 0.000000 8.433624 2.766410 4.218375 3.349439 5.660088 4.684107 5.670754 2.729405 4.778962 4.543232 2.191502 2.841312 3.382079 1.107107 2.153338 4.572092 3.940768 4.563964 6.181687 6.566085 3.099400 2.656320 3.996484 1.793360 0.000000 10.108639 2.031945 5.273489 2.118947 4.941915 6.036476 8.020923 4.680535 6.832785 6.859115 3.511679 3.892178 3.353031 2.208250 1.108288 4.452755 5.718023 2.658269 8.109497 8.312716 3.878096 4.072215 3.672995 2.602226 2.451571 0.000000 6.528306 4.563415 3.492369 4.966818 6.696254 3.228445 3.380166 1.027079 2.466295 2.154354 2.179243 2.885711 4.293758 2.805770 4.226877 5.364291 2.053623 6.379406 3.944852 4.736812 3.020989 2.705757 4.773556 3.142059 2.617625 4.906993 0.000000 10.839068 3.353746 2.462428 5.043012 2.137824 6.265095 8.386234 5.046268 7.099920 7.234595 4.135856 2.643100 2.164516 4.892037 4.578013 1.107186 6.003521 5.481232 8.272099 9.305777 4.412159 2.853834 2.672357 5.916082 5.097631 5.368904 5.353050 0.000000 11.557174 2.483174 3.620987 4.739876 2.050551 7.006798 8.719236 5.382748 7.650539 7.565922 4.335137 3.002263 2.164168 4.511569 3.922719 1.102331 6.578755 5.023573 8.980033 9.867110 4.850651 2.831609 3.060062 5.591410 4.479189 4.394046 5.502683 1.806481 0.000000 7.582321 4.452674 0.991285 5.087546 5.096570 3.382248 5.463793 2.546306 3.957906 4.350523 2.581750 2.015368 3.271697 4.061024 4.769835 3.892698 3.028613 6.219960 4.981570 6.156258 2.787231 2.486881 3.460566 4.744240 4.378945 5.789544 3.030674 3.378731 4.486096 0.000000 11.908811 3.632877 4.030562 4.696315 0.990513 7.141700 10.127156 6.398030 8.529443 8.896851 5.146010 4.050730 2.786482 5.629560 4.756357 2.017778 7.215948 4.520156 9.600946 10.430342 5.028417 4.625207 2.554785 6.499974 6.125849 5.448065 6.931409 2.339005 2.872132 5.006846 0.000000 10.557733 3.898378 5.977627 2.064615 4.986313 6.303179 9.960178 6.219646 8.111851 8.728150 4.870670 5.251003 4.267263 4.465283 3.347161 5.277696 6.709465 1.100351 9.005520 9.100073 4.315032 6.076507 3.552322 4.514127 5.391086 3.663517 6.955016 6.065487 5.857616 6.603170 4.881430 0.000000 11.147900 3.385929 6.431305 2.133625 5.133321 6.983676 9.950130 6.348646 8.394792 8.745518 5.002930 5.360130 4.349062 4.093811 2.740761 5.306126 7.094506 1.108787 9.465419 9.526578 4.820933 5.907813 4.066976 4.184043 4.750179 2.491391 6.864149 6.279060 5.552173 7.075770 5.371951 1.806864 0.000000 11.249351 2.609598 5.305584 2.136066 3.444905 6.693649 9.887108 6.033308 8.226950 8.625513 4.563658 4.460992 3.143952 4.133799 2.707849 3.842074 6.836106 1.105488 9.322879 9.651357 4.334404 5.113155 2.726193 4.591193 4.834834 2.980265 6.616936 4.783779 4.274424 6.099150 3.591983 1.812989 1.805521 0.000000 2.948524 8.694437 6.422208 8.370789 10.387278 3.838142 2.370992 4.434190 2.093309 2.630976 5.824738 6.663556 8.105312 6.723851 8.161399 9.147469 3.399486 9.816705 1.103176 2.181171 5.926803 6.786205 8.191340 6.523184 6.834704 8.917694 4.426487 8.815086 9.537322 5.494627 10.319185 10.016812 10.415639 10.235162 0.000000 2.968722 7.988414 5.573430 7.381105 9.451982 2.513153 3.716710 3.960172 2.099848 3.347775 5.088561 5.969628 7.263634 6.168161 7.443342 8.362585 2.653646 8.755872 1.100659 2.175061 4.878492 6.379024 7.129815 5.960505 6.559896 8.318080 4.369325 8.035452 8.932160 4.709419 9.246112 8.806121 9.463789 9.179122 1.809598 0.000000 2.428495 8.034332 6.718364 6.891140 10.076181 2.903333 4.245557 4.347087 2.810694 3.881707 5.280461 6.617830 7.713703 5.804712 7.078980 9.078704 3.147239 8.248430 2.198128 1.098844 5.008860 7.061050 7.523933 5.169056 6.255768 7.744582 4.760893 9.049107 9.582745 6.057937 9.952050 8.240240 8.741818 8.936118 3.105209 2.503879 0.000000 2.427236 8.710781 7.430796 7.915266 10.943835 4.097482 3.117119 4.761463 2.792333 3.261167 5.970991 7.233266 8.492867 6.359600 7.799956 9.791346 3.782701 9.340855 2.206219 1.099381 6.016855 7.411645 8.521259 5.771852 6.507750 8.350224 4.788018 9.737855 10.130733 6.682723 10.945281 9.500140 9.733809 9.994137 2.537637 3.106459 1.819669 0.000000 C10H18ClN3O6 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 0 293.57649999999984 AuxInfo=1/0/N:18,20,19,14,16,11,13,15,12,17,1,8,10,9,5,3,6,7,4,2/CRV:10.3,13.2,17.1,18.1/rA:38ClOOOOO1O1NNN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s3s11;s2s12;s11;s2s4s14;s5s13;s6s8s9;s4;s9;s1s19;s11;s12;s13;s14;s14;s15;s8;s16;s16;s3;s5;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5898982 0.1117406 0.1054919 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= 12880 NPrTT= 64734 LenC2= 10719 LenP2D= 33653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.90D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1465.71121117002 -1465.67347608403 0.037735085989 -1463.00093566200 2.672540422034 -1465.52207947046 -2.521143808459 -1464.22411027715 1.297969193309 -1466.07449291316 -1.850382636010 -1466.03271612922 0.041776783942 -1466.13282159075 -0.100105461534 -1466.14163915908 -0.008817568326 -1466.14277449956 -0.001135340478 -1466.14290673571 -0.000132236150 -1466.14291139650 -0.000004660796 -1466.14291809270 -0.000006696204 -1466.14286135547 0.000056737232 -1466.14292291583 -0.000061560354 -1466.14292652551 -0.000003609688 -1466.14292684715 -0.000000321635 -1466.14292696099 -0.000000113844 -1466.14292697622 -0.000000015231 -1466.14292697676 -0.000000000532 -1466.14292697706 -0.000000000303 -1466.14292697705 0.000000000006 -1466.14292698 22 1.460468952649e+03 -6.993634500975e+03 2.294910208825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085238. 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= 29890 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= 1.33D-14 1.00D-09 XBig12= 2.28D+02 4.24D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.69D+02 3.28D+00. 114 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 6.27D-01 8.91D-02. 114 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 4.87D-04 3.39D-03. 81 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.12D-07 4.05D-05. 8 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 9.94D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.97D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 547 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.748 -5.180 140.516 -1.197 -13.407 141.177 301.691 -16.422 243.695 2.808 -70.160 293.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3092S 2017-05-31T07:11:10.000+02:00 -100.70036 -18.82657 -18.78111 -18.78012 -18.77912 -18.77824 -18.76010 -14.15542 -14.10941 -14.06239 -10.07069 -10.01022 -9.97456 -9.97420 -9.97248 -9.96894 -9.96150 -9.94467 -9.94205 -9.92567 -9.17896 -7.00494 -6.99108 -6.99069 -1.08982 -1.00626 -0.98177 -0.95216 -0.92943 -0.91846 -0.91363 -0.88137 -0.79018 -0.74911 -0.72203 -0.72040 -0.66810 -0.64533 -0.62452 -0.61152 -0.58662 -0.57173 -0.56652 -0.52449 -0.51364 -0.49264 -0.48379 -0.47314 -0.46570 -0.46321 -0.45278 -0.44531 -0.43828 -0.42233 -0.41357 -0.40184 -0.39787 -0.39340 -0.38996 -0.38828 -0.38394 -0.38160 -0.36644 -0.36069 -0.35695 -0.35508 -0.34926 -0.33493 -0.31577 -0.30478 -0.28395 -0.28220 -0.26641 -0.26574 -0.26367 -0.26184 -0.25834 -0.23960 -0.23518 -0.23037 -0.22837 -0.21884 -0.14555 -0.04523 -0.03038 0.01456 0.03603 0.04057 0.04684 0.05859 0.06649 0.07327 0.07733 0.08016 0.08844 0.09144 0.10176 0.11041 0.11342 0.12221 0.12273 0.12651 0.13112 0.13931 0.14540 0.15161 0.15803 0.16298 0.16829 0.17088 0.17583 0.17631 0.18881 0.19414 0.19617 0.20201 0.20591 0.22246 0.22630 0.23047 0.24259 0.24417 0.25208 0.25597 0.26718 0.27080 0.28991 0.29816 0.30509 0.31290 0.32505 0.33122 0.33916 0.34422 0.34827 0.36046 0.36347 0.36780 0.37513 0.39128 0.39557 0.40792 0.41968 0.42799 0.43208 0.43285 0.45023 0.45490 0.47237 0.48279 0.49354 0.51061 0.53953 0.54455 0.56202 0.57383 0.59619 0.61023 0.62177 0.63105 0.64626 0.65594 0.68225 0.69273 0.70632 0.71504 0.73000 0.73090 0.74961 0.76079 0.78409 0.78613 0.79419 0.80858 0.83306 0.83764 0.85649 0.86098 0.86959 0.87806 0.88162 0.89855 0.90419 0.91676 0.93190 0.94601 0.96926 0.98586 0.99659 1.00196 1.01649 1.02742 1.04372 1.05597 1.06502 1.06959 1.07697 1.08331 1.09615 1.10909 1.12660 1.13929 1.14915 1.17901 1.20587 1.22234 1.23307 1.26093 1.27924 1.29312 1.37969 1.42364 1.45503 1.52798 1.64182 1.65242 1.66293 1.70666 1.72783 1.82971 5.89432 5.89543 5.91006 8.65173 22.34342 22.41758 22.45979 22.49746 22.54195 22.55259 22.57265 22.60996 22.64293 22.65233 31.27615 31.42634 31.47846 41.46445 41.48298 41.50649 41.51291 41.52049 41.56388 217.52629 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 O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.037801 -0.243130 -0.447177 -0.284220 -0.427911 -0.239984 -0.227388 -0.419960 -0.185302 0.039397 -0.137567 -0.104790 -0.001934 -0.442764 -0.033411 -0.411978 0.308395 -0.505717 -0.334059 -0.569862 0.307358 0.195926 0.236147 0.237273 0.207047 0.221998 0.336266 0.234135 0.230937 0.352056 0.334946 0.232721 0.208475 0.251235 0.271084 0.275534 0.296616 0.277406 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 Cl O O O O O O N N N C C C C C C C C C C -0.037801 -0.243130 -0.095121 -0.284220 -0.092964 -0.239984 -0.227388 -0.083695 -0.185302 0.039397 0.169791 0.091137 0.234214 0.001556 0.188588 0.053094 0.308395 0.186714 0.212559 0.004160 0.00000 -3.23662125e-01 2.12641997e-01 5.11881759e-01 2.10748085e+02 -5.18037593e+00 1.40516041e+02 -1.19727680e+00 -1.34067758e+01 1.41176880e+02 -4.0808 -0.0021 -0.0020 -0.0018 3.8322 7.6014 20.7115 24.4330 34.5997 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 18.6933 24.0200 34.3921 43.4387 58.4237 60.7274 69.1191 78.2346 87.4508 121.4545 127.4862 144.0448 179.1765 185.8493 212.8658 219.9806 237.6007 255.6502 268.0209 285.1269 298.1754 320.8930 324.6471 337.9300 355.9588 369.2648 417.1472 437.0654 447.3797 462.2845 504.5184 535.8026 564.0151 585.2447 691.0431 705.7034 718.8892 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